============================================================================= 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 13.549 3.371 8.482 -99.200 -91.000 TRP6 6 1.020 12.392 2.442 6.663 -99.200 -91.000 PHE 7 1.000 22.955 3.153 11.441 -99.200 -91.000 TRP 14 1.040 24.925 -3.064 -6.569 -99.200 -91.000 TRP6 14 1.020 23.661 -4.939 -5.940 -99.200 -91.000 PHE 19 1.000 24.405 6.215 2.147 -99.200 -91.000 HIS 30 0.900 12.805 5.384 -5.867 -99.200 -91.000 TYR 34 0.840 3.440 0.715 -10.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA4 ARG 1 HA -0.03 -0.05 0.16 -0.75 4.34 3.67 2nzzA4 ARG 1 HB2 -0.04 -0.04 0.11 -0.04 1.90 1.89 2nzzA4 ARG 1 HB3 -0.03 0.03 0.07 -0.04 1.80 1.84 2nzzA4 ARG 1 HG2 -0.02 0.03 0.04 -0.04 1.67 1.67 2nzzA4 ARG 1 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 2nzzA4 ARG 1 HD2 -0.03 -0.04 0.11 -0.04 3.22 3.21 2nzzA4 ARG 1 HD3 -0.03 -0.00 0.06 -0.04 3.22 3.21 2nzzA4 GLN 2 H -0.03 0.21 0.00 -0.55 8.47 8.11 2nzzA4 GLN 2 HA -0.07 0.21 1.00 -0.75 4.36 4.75 2nzzA4 GLN 2 HB2 -0.07 0.01 0.21 -0.04 2.15 2.26 2nzzA4 GLN 2 HB3 -0.10 -0.00 0.13 -0.04 2.02 2.01 2nzzA4 GLN 2 HG2 -0.04 0.08 -0.39 -0.04 2.40 2.01 2nzzA4 GLN 2 HG3 -0.03 0.06 -0.02 -0.04 2.39 2.35 2nzzA4 GLN 2 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.91 2nzzA4 GLN 2 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.62 2nzzA4 ILE 3 H -0.05 0.30 -0.24 -0.55 8.25 7.70 2nzzA4 ILE 3 HA 0.03 0.21 0.79 -0.75 4.18 4.45 2nzzA4 ILE 3 HB -0.09 0.05 0.02 -0.04 1.89 1.82 2nzzA4 ILE 3 HG12 -0.04 0.08 -0.02 -0.04 1.49 1.47 2nzzA4 ILE 3 HG13 -0.02 -0.11 -0.13 -0.04 1.21 0.90 2nzzA4 ILE 3 HG23 0.08 0.02 0.08 -0.04 0.93 1.06 2nzzA4 ILE 3 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 2nzzA4 LYS 4 H -0.07 0.18 -0.27 -0.55 8.42 7.71 2nzzA4 LYS 4 HA 0.06 0.12 0.62 -0.75 4.32 4.37 2nzzA4 LYS 4 HB2 -0.02 0.05 0.10 -0.04 1.87 1.97 2nzzA4 LYS 4 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.75 2nzzA4 LYS 4 HG2 -0.05 0.09 0.02 -0.04 1.46 1.48 2nzzA4 LYS 4 HG3 -0.09 -0.06 -0.11 -0.04 1.46 1.16 2nzzA4 LYS 4 HD2 -0.08 0.01 -0.14 -0.04 1.69 1.43 2nzzA4 LYS 4 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 2nzzA4 LYS 4 HE2 -0.06 0.05 0.00 -0.04 2.99 2.95 2nzzA4 LYS 4 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 2nzzA4 ILE 5 H -0.24 0.16 -0.53 -0.55 8.25 7.09 2nzzA4 ILE 5 HA -0.44 0.19 0.53 -0.75 4.18 3.71 2nzzA4 ILE 5 HB -1.04 0.06 0.01 -0.04 1.89 0.88 2nzzA4 ILE 5 HG12 -0.26 -0.26 -0.14 -0.04 1.49 0.79 2nzzA4 ILE 5 HG13 -0.30 0.11 0.05 -0.04 1.21 1.03 2nzzA4 ILE 5 HG23 -1.27 0.01 0.04 -0.04 0.93 -0.33 2nzzA4 ILE 5 HD13 -0.25 0.02 -0.04 -0.04 0.88 0.57 2nzzA4 TRP 6 H -0.03 -0.06 -0.34 -0.55 7.97 7.00 2nzzA4 TRP 6 HA 0.01 0.26 0.79 -0.75 4.62 4.93 2nzzA4 TRP 6 HB2 0.07 -0.01 0.03 -0.04 3.23 3.28 2nzzA4 TRP 6 HB3 0.02 0.05 0.01 -0.04 3.23 3.27 2nzzA4 TRP 6 HD1 0.04 0.00 -0.04 -0.04 7.22 7.18 2nzzA4 TRP 6 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 2nzzA4 TRP 6 HE3 -0.01 -0.09 0.19 -0.04 7.59 7.64 2nzzA4 TRP 6 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 2nzzA4 TRP 6 HZ3 -0.03 -0.03 0.04 -0.04 7.13 7.07 2nzzA4 TRP 6 HH2 -0.02 -0.02 0.01 -0.04 7.19 7.12 2nzzA4 PHE 7 H 0.34 0.28 0.14 -0.55 8.34 8.55 2nzzA4 PHE 7 HA 0.12 0.10 0.41 -0.75 4.62 4.49 2nzzA4 PHE 7 HB2 0.09 0.03 0.27 -0.04 3.15 3.51 2nzzA4 PHE 7 HB3 0.04 0.02 0.07 -0.04 3.06 3.15 2nzzA4 PHE 7 HD2 0.06 -0.01 0.04 -0.04 7.28 7.33 2nzzA4 PHE 7 HE2 0.05 0.00 0.02 -0.04 7.38 7.41 2nzzA4 PHE 7 HZ 0.05 0.01 0.01 -0.04 7.32 7.35 2nzzA4 GLN 8 H 0.13 -0.02 -0.91 -0.55 8.47 7.12 2nzzA4 GLN 8 HA 0.11 0.20 0.86 -0.75 4.36 4.77 2nzzA4 GLN 8 HB2 0.05 -0.23 0.10 -0.04 2.15 2.03 2nzzA4 GLN 8 HB3 0.00 0.21 0.13 -0.04 2.02 2.32 2nzzA4 GLN 8 HG2 0.04 -0.06 0.13 -0.04 2.40 2.47 2nzzA4 GLN 8 HG3 0.07 0.01 0.03 -0.04 2.39 2.45 2nzzA4 GLN 8 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 2nzzA4 GLN 8 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2nzzA4 ASN 9 H 0.05 0.53 -0.45 -0.55 8.53 8.11 2nzzA4 ASN 9 HA -0.01 0.14 0.95 -0.75 4.76 5.10 2nzzA4 ASN 9 HB2 0.15 0.19 0.12 -0.04 2.88 3.30 2nzzA4 ASN 9 HB3 0.03 -0.06 0.14 -0.04 2.79 2.86 2nzzA4 ASN 9 HD21 0.01 -0.09 -0.69 -0.04 7.03 6.21 2nzzA4 ASN 9 HD22 -0.02 0.02 -0.10 -0.04 7.74 7.60 2nzzA4 ARG 10 H -0.04 0.02 -0.00 -0.55 8.46 7.88 2nzzA4 ARG 10 HA -0.23 0.19 0.84 -0.75 4.34 4.38 2nzzA4 ARG 10 HB2 -0.04 0.04 -0.07 -0.04 1.90 1.79 2nzzA4 ARG 10 HB3 -0.17 0.03 0.07 -0.04 1.80 1.69 2nzzA4 ARG 10 HG2 -0.05 0.10 -0.13 -0.04 1.67 1.55 2nzzA4 ARG 10 HG3 -0.10 0.09 -0.82 -0.04 1.67 0.79 2nzzA4 ARG 10 HD2 0.04 0.23 -0.10 -0.04 3.22 3.35 2nzzA4 ARG 10 HD3 -0.00 -0.13 -0.62 -0.04 3.22 2.42 2nzzA4 ARG 11 H -0.02 0.18 0.12 -0.55 8.46 8.19 2nzzA4 ARG 11 HA 0.06 0.09 0.45 -0.75 4.34 4.19 2nzzA4 ARG 11 HB2 0.05 0.06 0.11 -0.04 1.90 2.07 2nzzA4 ARG 11 HB3 0.04 0.09 0.04 -0.04 1.80 1.93 2nzzA4 ARG 11 HG2 0.20 -0.08 0.21 -0.04 1.67 1.96 2nzzA4 ARG 11 HG3 0.11 0.05 0.06 -0.04 1.67 1.85 2nzzA4 ARG 11 HD2 0.07 0.03 0.01 -0.04 3.22 3.28 2nzzA4 ARG 11 HD3 0.13 0.01 0.03 -0.04 3.22 3.35 2nzzA4 MET 12 H -0.10 -0.01 -0.67 -0.55 8.47 7.15 2nzzA4 MET 12 HA -0.13 0.19 0.48 -0.75 4.52 4.30 2nzzA4 MET 12 HB2 -0.08 -0.10 -0.03 -0.04 2.15 1.90 2nzzA4 MET 12 HB3 -0.14 0.06 -0.06 -0.04 2.03 1.85 2nzzA4 MET 12 HG2 -0.09 0.03 0.11 -0.04 2.63 2.64 2nzzA4 MET 12 HG3 -0.05 0.01 0.02 -0.04 2.56 2.50 2nzzA4 MET 12 HE3 -0.02 0.00 0.02 -0.04 2.10 2.06 2nzzA4 LYS 13 H -0.27 0.00 -0.68 -0.55 8.42 6.92 2nzzA4 LYS 13 HA -1.31 0.21 0.39 -0.75 4.32 2.86 2nzzA4 LYS 13 HB2 -0.33 0.07 -0.45 -0.04 1.87 1.12 2nzzA4 LYS 13 HB3 -0.31 -0.25 -0.11 -0.04 1.79 1.09 2nzzA4 LYS 13 HG2 -0.25 0.08 -0.05 -0.04 1.46 1.20 2nzzA4 LYS 13 HG3 -0.54 -0.02 0.01 -0.04 1.46 0.87 2nzzA4 LYS 13 HD2 -0.39 0.29 0.19 -0.04 1.69 1.74 2nzzA4 LYS 13 HD3 -0.24 -0.03 0.04 -0.04 1.68 1.42 2nzzA4 LYS 13 HE2 -0.31 -0.02 0.01 -0.04 2.99 2.62 2nzzA4 LYS 13 HE3 -1.22 -0.07 -0.00 -0.04 2.99 1.66 2nzzA4 TRP 14 H -0.08 0.36 -0.02 -0.55 7.97 7.68 2nzzA4 TRP 14 HA -0.00 0.09 0.32 -0.75 4.62 4.27 2nzzA4 TRP 14 HB2 0.00 0.05 0.07 -0.04 3.23 3.31 2nzzA4 TRP 14 HB3 0.00 0.05 0.11 -0.04 3.23 3.36 2nzzA4 TRP 14 HD1 0.00 0.03 -0.13 -0.04 7.22 7.08 2nzzA4 TRP 14 HE1 0.00 0.03 -0.07 -0.04 10.20 10.12 2nzzA4 TRP 14 HE3 -0.00 0.01 0.10 -0.04 7.59 7.65 2nzzA4 TRP 14 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.38 2nzzA4 TRP 14 HZ3 -0.00 0.06 0.02 -0.04 7.13 7.16 2nzzA4 TRP 14 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 2nzzA4 LYS 15 H -0.05 -0.01 -0.57 -0.55 8.42 7.25 2nzzA4 LYS 15 HA -0.12 -0.05 0.33 -0.75 4.32 3.73 2nzzA4 LYS 15 HB2 -0.00 -0.20 -0.55 -0.04 1.87 1.07 2nzzA4 LYS 15 HB3 0.07 0.10 -0.28 -0.04 1.79 1.63 2nzzA4 LYS 15 HG2 -0.01 -0.06 0.14 -0.04 1.46 1.50 2nzzA4 LYS 15 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2nzzA4 LYS 15 HD2 0.08 -0.00 0.01 -0.04 1.69 1.73 2nzzA4 LYS 15 HD3 0.09 0.11 0.10 -0.04 1.68 1.93 2nzzA4 LYS 15 HE2 0.13 0.04 0.08 -0.04 2.99 3.20 2nzzA4 LYS 15 HE3 0.26 -0.06 0.11 -0.04 2.99 3.26 2nzzA4 LYS 16 H 0.03 0.41 -0.44 -0.55 8.42 7.87 2nzzA4 LYS 16 HA 0.11 0.18 0.89 -0.75 4.32 4.75 2nzzA4 LYS 16 HB2 0.15 0.20 -0.03 -0.04 1.87 2.14 2nzzA4 LYS 16 HB3 0.19 -0.02 0.01 -0.04 1.79 1.92 2nzzA4 LYS 16 HG2 0.09 -0.02 0.20 -0.04 1.46 1.69 2nzzA4 LYS 16 HG3 0.09 -0.00 0.07 -0.04 1.46 1.59 2nzzA4 LYS 16 HD2 0.11 -0.01 0.02 -0.04 1.69 1.77 2nzzA4 LYS 16 HD3 0.11 -0.01 0.00 -0.04 1.68 1.74 2nzzA4 LYS 16 HE2 0.06 -0.02 0.09 -0.04 2.99 3.08 2nzzA4 LYS 16 HE3 0.06 0.00 0.09 -0.04 2.99 3.10 2nzzA4 ARG 17 H -0.05 -0.04 0.07 -0.55 8.46 7.88 2nzzA4 ARG 17 HA 0.04 0.12 0.41 -0.75 4.34 4.16 2nzzA4 ARG 17 HB2 -0.03 -0.03 0.20 -0.04 1.90 2.00 2nzzA4 ARG 17 HB3 0.02 0.21 -0.03 -0.04 1.80 1.96 2nzzA4 ARG 17 HG2 -0.04 0.05 -0.19 -0.04 1.67 1.45 2nzzA4 ARG 17 HG3 -0.18 -0.02 -0.11 -0.04 1.67 1.32 2nzzA4 ARG 17 HD2 -0.13 -0.03 0.01 -0.04 3.22 3.03 2nzzA4 ARG 17 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.17 2nzzA4 VAL 18 H -0.17 0.11 0.07 -0.55 8.24 7.69 2nzzA4 VAL 18 HA -0.19 0.20 0.63 -0.75 4.13 4.02 2nzzA4 VAL 18 HB -0.60 -0.03 0.20 -0.04 2.12 1.66 2nzzA4 VAL 18 HG13 -0.40 0.11 -0.07 -0.04 0.97 0.57 2nzzA4 VAL 18 HG23 -0.24 -0.01 -0.06 -0.04 0.95 0.61 2nzzA4 PHE 19 H -0.61 0.14 0.04 -0.55 8.34 7.35 2nzzA4 PHE 19 HA -0.04 0.10 0.27 -0.75 4.62 4.20 2nzzA4 PHE 19 HB2 -0.03 0.03 -0.09 -0.04 3.15 3.02 2nzzA4 PHE 19 HB3 -0.03 0.08 0.02 -0.04 3.06 3.09 2nzzA4 PHE 19 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.19 2nzzA4 PHE 19 HE2 -0.06 0.07 -0.01 -0.04 7.38 7.34 2nzzA4 PHE 19 HZ -0.06 0.04 0.01 -0.04 7.32 7.26 2nzzA4 ASN 20 H 0.04 -0.10 -1.14 -0.55 8.53 6.79 2nzzA4 ASN 20 HA 0.03 0.14 0.37 -0.75 4.76 4.54 2nzzA4 ASN 20 HB2 0.02 -0.10 -0.05 -0.04 2.88 2.72 2nzzA4 ASN 20 HB3 -0.03 0.10 0.02 -0.04 2.79 2.84 2nzzA4 ASN 20 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 2nzzA4 ASN 20 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.69 2nzzA4 ASP 21 H -0.05 0.31 0.01 -0.55 8.40 8.12 2nzzA4 ASP 21 HA -0.15 0.07 0.30 -0.75 4.63 4.10 2nzzA4 ASP 21 HB2 -0.05 0.10 0.24 -0.04 2.71 2.97 2nzzA4 ASP 21 HB3 0.12 -0.10 -0.03 -0.04 2.70 2.65 2nzzA4 ALA 22 H -0.02 0.60 -0.21 -0.55 8.40 8.22 2nzzA4 ALA 22 HA 0.01 -0.12 0.27 -0.75 4.34 3.75 2nzzA4 ALA 22 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.35 2nzzA4 ARG 23 H -0.00 0.38 -1.10 -0.55 8.46 7.18 2nzzA4 ARG 23 HA -0.01 0.08 0.63 -0.75 4.34 4.29 2nzzA4 ARG 23 HB2 0.01 0.12 0.17 -0.04 1.90 2.16 2nzzA4 ARG 23 HB3 -0.01 0.05 0.28 -0.04 1.80 2.07 2nzzA4 ARG 23 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.63 2nzzA4 ARG 23 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.67 2nzzA4 ARG 23 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 2nzzA4 ARG 23 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2nzzA4 ASP 24 H 0.02 0.18 -0.54 -0.55 8.40 7.52 2nzzA4 ASP 24 HA -0.02 0.22 0.84 -0.75 4.63 4.92 2nzzA4 ASP 24 HB2 0.06 0.09 0.13 -0.04 2.71 2.95 2nzzA4 ASP 24 HB3 0.10 -0.11 0.06 -0.04 2.70 2.71 2nzzA4 ILE 25 H 0.16 -0.14 0.12 -0.55 8.25 7.84 2nzzA4 ILE 25 HA 0.00 0.26 0.75 -0.75 4.18 4.44 2nzzA4 ILE 25 HB 0.07 -0.22 -0.01 -0.04 1.89 1.69 2nzzA4 ILE 25 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 2nzzA4 ILE 25 HG13 0.02 0.33 0.09 -0.04 1.21 1.61 2nzzA4 ILE 25 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2nzzA4 ILE 25 HD13 0.08 -0.03 -0.19 -0.04 0.88 0.69 2nzzA4 ILE 26 H -0.02 -0.11 0.12 -0.55 8.25 7.69 2nzzA4 ILE 26 HA -0.11 0.30 0.65 -0.75 4.18 4.27 2nzzA4 ILE 26 HB -0.11 -0.18 0.05 -0.04 1.89 1.61 2nzzA4 ILE 26 HG12 -0.06 -0.17 -0.78 -0.04 1.49 0.45 2nzzA4 ILE 26 HG13 -0.06 0.01 -0.09 -0.04 1.21 1.02 2nzzA4 ILE 26 HG23 -0.10 0.02 0.10 -0.04 0.93 0.92 2nzzA4 ILE 26 HD13 -0.11 0.01 0.13 -0.04 0.88 0.87 2nzzA4 GLN 27 H 0.14 0.09 0.04 -0.55 8.47 8.20 2nzzA4 GLN 27 HA 0.45 0.13 0.11 -0.75 4.36 4.30 2nzzA4 GLN 27 HB2 0.03 -0.02 -0.18 -0.04 2.15 1.94 2nzzA4 GLN 27 HB3 -0.02 0.15 -0.26 -0.04 2.02 1.85 2nzzA4 GLN 27 HG2 -0.00 0.04 0.16 -0.04 2.40 2.56 2nzzA4 GLN 27 HG3 0.10 -0.01 0.11 -0.04 2.39 2.55 2nzzA4 GLN 27 HE21 -0.01 0.05 -0.05 -0.04 6.97 6.91 2nzzA4 GLN 27 HE22 -0.08 0.00 -0.06 -0.04 7.69 7.51 2nzzA4 ARG 28 H -1.11 -0.27 -0.46 -0.55 8.46 6.07 2nzzA4 ARG 28 HA -0.44 0.14 0.44 -0.75 4.34 3.73 2nzzA4 ARG 28 HB2 -0.15 0.19 0.13 -0.04 1.90 2.03 2nzzA4 ARG 28 HB3 -0.19 0.13 -0.12 -0.04 1.80 1.58 2nzzA4 ARG 28 HG2 -0.14 -0.12 0.03 -0.04 1.67 1.40 2nzzA4 ARG 28 HG3 -0.16 -0.03 -0.31 -0.04 1.67 1.13 2nzzA4 ARG 28 HD2 -0.08 0.02 0.01 -0.04 3.22 3.12 2nzzA4 ARG 28 HD3 -0.07 0.05 0.01 -0.04 3.22 3.16 2nzzA4 MET 29 H -0.21 0.28 0.05 -0.55 8.47 8.03 2nzzA4 MET 29 HA -0.10 0.10 0.26 -0.75 4.52 4.03 2nzzA4 MET 29 HB2 -0.04 0.09 -0.03 -0.04 2.15 2.13 2nzzA4 MET 29 HB3 -0.08 0.06 0.10 -0.04 2.03 2.07 2nzzA4 MET 29 HG2 -0.16 -0.37 0.02 -0.04 2.63 2.08 2nzzA4 MET 29 HG3 -0.07 0.08 -0.07 -0.04 2.56 2.46 2nzzA4 MET 29 HE3 -0.04 0.02 -0.00 -0.04 2.10 2.04 2nzzA4 HIS 30 H -0.46 -0.41 -1.18 -0.55 8.41 5.81 2nzzA4 HIS 30 HA 0.00 0.12 0.37 -0.75 4.63 4.37 2nzzA4 HIS 30 HB2 -0.01 0.13 0.02 -0.04 3.26 3.37 2nzzA4 HIS 30 HB3 -0.02 -0.23 0.04 -0.04 3.20 2.95 2nzzA4 HIS 30 HD2 -0.03 -0.20 0.13 -0.04 6.97 6.82 2nzzA4 HIS 30 HE1 -0.03 0.05 -0.13 -0.04 7.75 7.60 2nzzA4 LEU 31 H 0.14 1.04 0.00 -0.55 8.37 9.01 2nzzA4 LEU 31 HA 0.16 0.12 0.51 -0.75 4.35 4.39 2nzzA4 LEU 31 HB2 0.18 0.15 0.12 -0.04 1.64 2.05 2nzzA4 LEU 31 HB3 0.13 -0.25 0.15 -0.04 1.64 1.63 2nzzA4 LEU 31 HG 0.16 0.04 -0.00 -0.04 1.64 1.79 2nzzA4 LEU 31 HD13 0.08 0.00 0.03 -0.04 0.93 1.01 2nzzA4 LEU 31 HD23 0.06 0.02 0.07 -0.04 0.89 1.00 2nzzA4 ARG 32 H 0.12 -0.19 0.20 -0.55 8.46 8.04 2nzzA4 ARG 32 HA 0.35 0.11 0.28 -0.75 4.34 4.33 2nzzA4 ARG 32 HB2 0.08 0.37 -0.20 -0.04 1.90 2.11 2nzzA4 ARG 32 HB3 0.02 -0.04 -0.08 -0.04 1.80 1.66 2nzzA4 ARG 32 HG2 -0.10 -0.04 0.04 -0.04 1.67 1.53 2nzzA4 ARG 32 HG3 -0.30 -0.10 0.08 -0.04 1.67 1.32 2nzzA4 ARG 32 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 2nzzA4 ARG 32 HD3 0.25 0.11 0.09 -0.04 3.22 3.63 2nzzA4 GLN 33 H 0.12 -0.02 0.19 -0.55 8.47 8.22 2nzzA4 GLN 33 HA 0.03 0.11 0.40 -0.75 4.36 4.15 2nzzA4 GLN 33 HB2 0.05 0.06 0.15 -0.04 2.15 2.36 2nzzA4 GLN 33 HB3 0.06 -0.02 0.16 -0.04 2.02 2.18 2nzzA4 GLN 33 HG2 0.11 0.09 -0.41 -0.04 2.40 2.15 2nzzA4 GLN 33 HG3 0.06 0.05 -0.04 -0.04 2.39 2.41 2nzzA4 GLN 33 HE21 0.05 0.02 0.00 -0.04 6.97 7.00 2nzzA4 GLN 33 HE22 0.05 0.05 0.00 -0.04 7.69 7.75 2nzzA4 TYR 34 H 0.34 -0.04 -0.81 -0.55 8.29 7.22 2nzzA4 TYR 34 HA 0.00 0.14 0.57 -0.75 4.56 4.52 2nzzA4 TYR 34 HB2 0.00 0.05 0.10 -0.04 3.06 3.16 2nzzA4 TYR 34 HB3 0.00 -0.10 -0.02 -0.04 2.98 2.82 2nzzA4 TYR 34 HD2 0.00 -0.10 -0.06 -0.04 7.15 6.96 2nzzA4 TYR 34 HE2 -0.00 0.05 -0.04 -0.04 6.85 6.82 2nzzA4 GLU 35 H -0.13 0.14 -0.71 -0.55 8.60 7.36 2nzzA4 GLU 35 HA -0.44 0.10 0.29 -0.75 4.29 3.49 2nzzA4 GLU 35 HB2 -0.12 0.15 0.12 -0.04 2.09 2.20 2nzzA4 GLU 35 HB3 -0.09 -0.12 0.10 -0.04 1.99 1.84 2nzzA4 GLU 35 HG2 -0.15 -0.02 0.15 -0.04 2.34 2.29 2nzzA4 GLU 35 HG3 -0.14 0.08 0.08 -0.04 2.34 2.31 2nzzA4 LEU 36 H -0.10 0.12 0.12 -0.55 8.37 7.96 2nzzA4 LEU 36 HA -0.05 0.08 0.33 -0.75 4.35 3.96 2nzzA4 LEU 36 HB2 -0.03 0.04 0.09 -0.04 1.64 1.71 2nzzA4 LEU 36 HB3 -0.05 -0.01 0.14 -0.04 1.64 1.68 2nzzA4 LEU 36 HG -0.03 0.01 -0.01 -0.04 1.64 1.58 2nzzA4 LEU 36 HD13 -0.04 -0.06 0.02 -0.04 0.93 0.81 2nzzA4 LEU 36 HD23 -0.02 0.00 -0.33 -0.04 0.89 0.50 2nzzA4 LEU 37 H -0.04 -0.11 -0.90 -0.55 8.37 6.77 2nzzA4 LEU 37 HA -0.01 0.00 0.06 -0.75 4.35 3.65 2nzzA4 LEU 37 HB2 -0.01 -0.01 -0.10 -0.04 1.64 1.48 2nzzA4 LEU 37 HB3 0.01 0.03 0.00 -0.04 1.64 1.65 2nzzA4 LEU 37 HG -0.01 -0.06 -0.02 -0.04 1.64 1.51 2nzzA4 LEU 37 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 2nzzA4 LEU 37 HD23 0.01 0.00 0.01 -0.04 0.89 0.86