============================================================================= 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 33.913 -16.880 2.629 -99.200 -91.000 TRP6 6 1.020 31.665 -16.236 2.833 -99.200 -91.000 PHE 7 1.000 40.510 -10.558 -0.868 -99.200 -91.000 TRP 14 1.040 30.284 0.376 -3.613 -99.200 -91.000 TRP6 14 1.020 29.368 -0.557 -5.563 -99.200 -91.000 PHE 19 1.000 24.222 5.318 1.598 -99.200 -91.000 HIS 30 0.900 10.712 7.405 -4.193 -99.200 -91.000 TYR 34 0.840 4.255 -1.206 -9.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA20 ARG 1 HA -0.04 -0.05 0.15 -0.75 4.34 3.64 2nzzA20 ARG 1 HB2 -0.03 0.02 0.07 -0.04 1.90 1.92 2nzzA20 ARG 1 HB3 -0.03 0.01 0.15 -0.04 1.80 1.88 2nzzA20 ARG 1 HG2 -0.04 -0.06 0.02 -0.04 1.67 1.54 2nzzA20 ARG 1 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 2nzzA20 ARG 1 HD2 -0.03 0.03 0.03 -0.04 3.22 3.21 2nzzA20 ARG 1 HD3 -0.04 0.01 0.09 -0.04 3.22 3.23 2nzzA20 GLN 2 H -0.04 0.21 -0.03 -0.55 8.47 8.06 2nzzA20 GLN 2 HA -0.09 0.14 0.88 -0.75 4.36 4.53 2nzzA20 GLN 2 HB2 -0.04 0.03 0.16 -0.04 2.15 2.27 2nzzA20 GLN 2 HB3 -0.05 -0.03 0.15 -0.04 2.02 2.04 2nzzA20 GLN 2 HG2 -0.05 0.25 -0.30 -0.04 2.40 2.26 2nzzA20 GLN 2 HG3 -0.03 0.05 -0.25 -0.04 2.39 2.11 2nzzA20 GLN 2 HE21 -0.02 0.03 -0.05 -0.04 6.97 6.88 2nzzA20 GLN 2 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.60 2nzzA20 ILE 3 H -0.10 0.20 -0.03 -0.55 8.25 7.77 2nzzA20 ILE 3 HA -0.05 0.22 0.59 -0.75 4.18 4.19 2nzzA20 ILE 3 HB -0.07 -0.06 0.04 -0.04 1.89 1.76 2nzzA20 ILE 3 HG12 -0.06 0.00 -0.01 -0.04 1.49 1.38 2nzzA20 ILE 3 HG13 -0.03 0.07 -0.00 -0.04 1.21 1.20 2nzzA20 ILE 3 HG23 -0.02 0.03 0.07 -0.04 0.93 0.98 2nzzA20 ILE 3 HD13 -0.04 0.03 -0.16 -0.04 0.88 0.66 2nzzA20 LYS 4 H -0.17 0.05 -0.57 -0.55 8.42 7.18 2nzzA20 LYS 4 HA -0.30 0.07 0.22 -0.75 4.32 3.55 2nzzA20 LYS 4 HB2 0.01 0.11 -0.51 -0.04 1.87 1.45 2nzzA20 LYS 4 HB3 0.12 -0.04 0.21 -0.04 1.79 2.05 2nzzA20 LYS 4 HG2 0.37 -0.01 0.06 -0.04 1.46 1.83 2nzzA20 LYS 4 HG3 0.03 -0.00 0.01 -0.04 1.46 1.46 2nzzA20 LYS 4 HD2 0.07 0.03 -0.04 -0.04 1.69 1.71 2nzzA20 LYS 4 HD3 0.14 0.03 -0.04 -0.04 1.68 1.76 2nzzA20 LYS 4 HE2 0.27 -0.02 0.00 -0.04 2.99 3.20 2nzzA20 LYS 4 HE3 0.16 -0.00 -0.00 -0.04 2.99 3.10 2nzzA20 ILE 5 H -0.34 -0.05 -0.40 -0.55 8.25 6.92 2nzzA20 ILE 5 HA -0.29 0.00 0.15 -0.75 4.18 3.28 2nzzA20 ILE 5 HB -1.14 0.08 -0.29 -0.04 1.89 0.50 2nzzA20 ILE 5 HG12 -0.23 0.02 0.00 -0.04 1.49 1.24 2nzzA20 ILE 5 HG13 -0.31 -0.11 -0.03 -0.04 1.21 0.72 2nzzA20 ILE 5 HG23 -0.48 -0.00 0.10 -0.04 0.93 0.51 2nzzA20 ILE 5 HD13 -0.24 0.02 -0.04 -0.04 0.88 0.58 2nzzA20 TRP 6 H -0.12 0.25 -0.86 -0.55 7.97 6.68 2nzzA20 TRP 6 HA 0.06 0.13 0.96 -0.75 4.62 5.02 2nzzA20 TRP 6 HB2 0.08 0.02 0.00 -0.04 3.23 3.29 2nzzA20 TRP 6 HB3 0.08 -0.07 0.10 -0.04 3.23 3.30 2nzzA20 TRP 6 HD1 0.03 -0.11 0.06 -0.04 7.22 7.16 2nzzA20 TRP 6 HE1 0.02 -0.10 0.01 -0.04 10.20 10.09 2nzzA20 TRP 6 HE3 0.04 -0.09 0.26 -0.04 7.59 7.76 2nzzA20 TRP 6 HZ2 0.02 -0.05 -0.03 -0.04 7.44 7.34 2nzzA20 TRP 6 HZ3 0.02 -0.06 0.07 -0.04 7.13 7.12 2nzzA20 TRP 6 HH2 0.02 -0.05 -0.00 -0.04 7.19 7.12 2nzzA20 PHE 7 H 0.33 0.21 0.13 -0.55 8.34 8.46 2nzzA20 PHE 7 HA 0.09 0.04 0.34 -0.75 4.62 4.34 2nzzA20 PHE 7 HB2 0.13 -0.03 -0.48 -0.04 3.15 2.72 2nzzA20 PHE 7 HB3 0.07 0.18 0.25 -0.04 3.06 3.52 2nzzA20 PHE 7 HD2 0.04 -0.00 0.03 -0.04 7.28 7.30 2nzzA20 PHE 7 HE2 0.02 -0.00 0.02 -0.04 7.38 7.37 2nzzA20 PHE 7 HZ 0.01 -0.00 0.02 -0.04 7.32 7.31 2nzzA20 GLN 8 H 0.20 -0.02 -0.86 -0.55 8.47 7.25 2nzzA20 GLN 8 HA 0.07 0.18 0.64 -0.75 4.36 4.50 2nzzA20 GLN 8 HB2 0.11 0.10 -0.25 -0.04 2.15 2.07 2nzzA20 GLN 8 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.98 2nzzA20 GLN 8 HG2 0.04 -0.06 0.06 -0.04 2.40 2.40 2nzzA20 GLN 8 HG3 0.10 0.16 0.08 -0.04 2.39 2.68 2nzzA20 GLN 8 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 2nzzA20 GLN 8 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 2nzzA20 ASN 9 H 0.16 0.05 -0.14 -0.55 8.53 8.06 2nzzA20 ASN 9 HA 0.08 0.18 0.96 -0.75 4.76 5.24 2nzzA20 ASN 9 HB2 0.27 0.18 0.12 -0.04 2.88 3.41 2nzzA20 ASN 9 HB3 0.26 0.01 0.21 -0.04 2.79 3.23 2nzzA20 ASN 9 HD21 0.05 -0.02 0.02 -0.04 7.03 7.03 2nzzA20 ASN 9 HD22 0.22 -0.00 0.04 -0.04 7.74 7.96 2nzzA20 ARG 10 H 0.09 0.03 -0.01 -0.55 8.46 8.01 2nzzA20 ARG 10 HA 0.11 0.15 0.29 -0.75 4.34 4.13 2nzzA20 ARG 10 HB2 0.10 0.03 -0.08 -0.04 1.90 1.91 2nzzA20 ARG 10 HB3 0.08 0.24 0.19 -0.04 1.80 2.26 2nzzA20 ARG 10 HG2 0.00 0.07 -0.28 -0.04 1.67 1.42 2nzzA20 ARG 10 HG3 0.05 -0.27 -0.77 -0.04 1.67 0.63 2nzzA20 ARG 10 HD2 0.05 0.03 -0.47 -0.04 3.22 2.79 2nzzA20 ARG 10 HD3 -0.04 0.08 -0.17 -0.04 3.22 3.05 2nzzA20 ARG 11 H 0.07 0.18 -0.02 -0.55 8.46 8.13 2nzzA20 ARG 11 HA 0.19 0.10 0.31 -0.75 4.34 4.19 2nzzA20 ARG 11 HB2 -0.04 0.03 0.07 -0.04 1.90 1.92 2nzzA20 ARG 11 HB3 0.04 0.06 -0.04 -0.04 1.80 1.82 2nzzA20 ARG 11 HG2 -0.14 0.03 0.02 -0.04 1.67 1.54 2nzzA20 ARG 11 HG3 -0.57 -0.03 0.10 -0.04 1.67 1.14 2nzzA20 ARG 11 HD2 -0.29 0.01 0.00 -0.04 3.22 2.90 2nzzA20 ARG 11 HD3 -0.14 0.03 0.01 -0.04 3.22 3.08 2nzzA20 MET 12 H 0.14 -0.09 -0.67 -0.55 8.47 7.31 2nzzA20 MET 12 HA 0.15 0.11 0.37 -0.75 4.52 4.41 2nzzA20 MET 12 HB2 0.09 -0.09 -0.02 -0.04 2.15 2.08 2nzzA20 MET 12 HB3 0.06 0.06 -0.04 -0.04 2.03 2.07 2nzzA20 MET 12 HG2 0.06 0.03 0.06 -0.04 2.63 2.74 2nzzA20 MET 12 HG3 0.06 -0.01 -0.00 -0.04 2.56 2.57 2nzzA20 MET 12 HE3 0.02 0.00 0.00 -0.04 2.10 2.09 2nzzA20 LYS 13 H 0.28 0.46 -0.70 -0.55 8.42 7.91 2nzzA20 LYS 13 HA -0.18 -0.06 0.32 -0.75 4.32 3.65 2nzzA20 LYS 13 HB2 -0.00 0.08 -0.46 -0.04 1.87 1.45 2nzzA20 LYS 13 HB3 -0.04 -0.02 0.16 -0.04 1.79 1.85 2nzzA20 LYS 13 HG2 -0.18 -0.15 0.10 -0.04 1.46 1.19 2nzzA20 LYS 13 HG3 -0.18 -0.00 0.21 -0.04 1.46 1.45 2nzzA20 LYS 13 HD2 -0.04 0.09 0.07 -0.04 1.69 1.76 2nzzA20 LYS 13 HD3 -0.08 -0.05 0.05 -0.04 1.68 1.57 2nzzA20 LYS 13 HE2 -0.07 -0.01 0.05 -0.04 2.99 2.92 2nzzA20 LYS 13 HE3 -0.13 -0.12 0.06 -0.04 2.99 2.76 2nzzA20 TRP 14 H 0.09 0.19 0.02 -0.55 7.97 7.72 2nzzA20 TRP 14 HA 0.00 0.21 0.63 -0.75 4.62 4.71 2nzzA20 TRP 14 HB2 0.01 0.05 0.10 -0.04 3.23 3.34 2nzzA20 TRP 14 HB3 -0.00 -0.03 -0.05 -0.04 3.23 3.10 2nzzA20 TRP 14 HD1 0.02 0.07 -0.10 -0.04 7.22 7.18 2nzzA20 TRP 14 HE1 0.01 0.04 -0.07 -0.04 10.20 10.14 2nzzA20 TRP 14 HE3 -0.01 -0.10 0.07 -0.04 7.59 7.51 2nzzA20 TRP 14 HZ2 -0.00 0.03 -0.03 -0.04 7.44 7.39 2nzzA20 TRP 14 HZ3 -0.01 0.21 0.08 -0.04 7.13 7.37 2nzzA20 TRP 14 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 2nzzA20 LYS 15 H -0.36 -0.04 -0.65 -0.55 8.42 6.82 2nzzA20 LYS 15 HA -0.52 -0.19 0.36 -0.75 4.32 3.21 2nzzA20 LYS 15 HB2 0.05 0.15 -0.31 -0.04 1.87 1.72 2nzzA20 LYS 15 HB3 0.19 0.00 0.08 -0.04 1.79 2.02 2nzzA20 LYS 15 HG2 -0.05 0.00 0.00 -0.04 1.46 1.37 2nzzA20 LYS 15 HG3 -0.32 -0.11 0.04 -0.04 1.46 1.04 2nzzA20 LYS 15 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 2nzzA20 LYS 15 HD3 -0.00 0.08 -0.14 -0.04 1.68 1.58 2nzzA20 LYS 15 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 2nzzA20 LYS 15 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 2nzzA20 LYS 16 H -0.64 -0.14 0.09 -0.55 8.42 7.17 2nzzA20 LYS 16 HA 0.03 0.12 0.35 -0.75 4.32 4.06 2nzzA20 LYS 16 HB2 -0.67 -0.04 -0.53 -0.04 1.87 0.59 2nzzA20 LYS 16 HB3 0.07 -0.01 0.13 -0.04 1.79 1.95 2nzzA20 LYS 16 HG2 0.17 0.08 0.29 -0.04 1.46 1.96 2nzzA20 LYS 16 HG3 0.35 0.05 0.05 -0.04 1.46 1.87 2nzzA20 LYS 16 HD2 0.18 -0.05 0.08 -0.04 1.69 1.86 2nzzA20 LYS 16 HD3 0.15 -0.01 0.04 -0.04 1.68 1.83 2nzzA20 LYS 16 HE2 0.26 0.04 0.02 -0.04 2.99 3.27 2nzzA20 LYS 16 HE3 0.31 -0.03 0.02 -0.04 2.99 3.25 2nzzA20 ARG 17 H -0.47 -0.16 0.18 -0.55 8.46 7.46 2nzzA20 ARG 17 HA -0.10 0.23 0.49 -0.75 4.34 4.19 2nzzA20 ARG 17 HB2 -0.16 0.04 0.02 -0.04 1.90 1.77 2nzzA20 ARG 17 HB3 -0.18 0.26 0.03 -0.04 1.80 1.86 2nzzA20 ARG 17 HG2 -0.47 0.14 -0.13 -0.04 1.67 1.17 2nzzA20 ARG 17 HG3 -0.49 -0.43 0.03 -0.04 1.67 0.74 2nzzA20 ARG 17 HD2 -0.29 -0.09 0.02 -0.04 3.22 2.82 2nzzA20 ARG 17 HD3 -0.19 0.04 -0.16 -0.04 3.22 2.86 2nzzA20 VAL 18 H -0.49 0.04 0.21 -0.55 8.24 7.45 2nzzA20 VAL 18 HA -0.22 0.14 0.45 -0.75 4.13 3.75 2nzzA20 VAL 18 HB -0.70 -0.08 0.19 -0.04 2.12 1.49 2nzzA20 VAL 18 HG13 -0.21 0.03 -0.08 -0.04 0.97 0.68 2nzzA20 VAL 18 HG23 -0.28 0.04 0.10 -0.04 0.95 0.76 2nzzA20 PHE 19 H -0.88 0.03 -0.14 -0.55 8.34 6.79 2nzzA20 PHE 19 HA -0.04 0.08 0.22 -0.75 4.62 4.14 2nzzA20 PHE 19 HB2 -0.04 0.03 -0.16 -0.04 3.15 2.94 2nzzA20 PHE 19 HB3 -0.03 0.11 -0.02 -0.04 3.06 3.08 2nzzA20 PHE 19 HD2 -0.05 0.04 -0.09 -0.04 7.28 7.15 2nzzA20 PHE 19 HE2 -0.05 0.16 -0.12 -0.04 7.38 7.33 2nzzA20 PHE 19 HZ -0.04 0.09 -0.03 -0.04 7.32 7.30 2nzzA20 ASN 20 H -0.02 0.29 -0.94 -0.55 8.53 7.31 2nzzA20 ASN 20 HA 0.05 0.10 0.39 -0.75 4.76 4.54 2nzzA20 ASN 20 HB2 -0.01 -0.07 0.14 -0.04 2.88 2.90 2nzzA20 ASN 20 HB3 -0.02 -0.05 0.15 -0.04 2.79 2.82 2nzzA20 ASN 20 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2nzzA20 ASN 20 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2nzzA20 ASP 21 H -0.04 0.25 0.14 -0.55 8.40 8.20 2nzzA20 ASP 21 HA 0.02 0.13 0.42 -0.75 4.63 4.44 2nzzA20 ASP 21 HB2 -0.07 0.02 0.20 -0.04 2.71 2.82 2nzzA20 ASP 21 HB3 -0.09 -0.09 -0.02 -0.04 2.70 2.46 2nzzA20 ALA 22 H -0.02 0.95 0.00 -0.55 8.40 8.78 2nzzA20 ALA 22 HA 0.00 -0.10 0.26 -0.75 4.34 3.75 2nzzA20 ALA 22 HB3 0.04 0.00 -0.12 -0.04 1.41 1.29 2nzzA20 ARG 23 H 0.05 0.24 -1.20 -0.55 8.46 6.99 2nzzA20 ARG 23 HA 0.05 0.10 0.63 -0.75 4.34 4.37 2nzzA20 ARG 23 HB2 0.05 0.25 0.23 -0.04 1.90 2.38 2nzzA20 ARG 23 HB3 0.04 -0.07 0.24 -0.04 1.80 1.97 2nzzA20 ARG 23 HG2 0.03 -0.05 0.00 -0.04 1.67 1.61 2nzzA20 ARG 23 HG3 0.07 0.02 -0.03 -0.04 1.67 1.69 2nzzA20 ARG 23 HD2 0.04 -0.08 -0.03 -0.04 3.22 3.11 2nzzA20 ARG 23 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 2nzzA20 ASP 24 H 0.10 0.13 -0.63 -0.55 8.40 7.46 2nzzA20 ASP 24 HA 0.04 0.24 0.91 -0.75 4.63 5.07 2nzzA20 ASP 24 HB2 0.28 0.12 0.15 -0.04 2.71 3.23 2nzzA20 ASP 24 HB3 0.12 -0.10 0.05 -0.04 2.70 2.73 2nzzA20 ILE 25 H 0.44 -0.15 0.13 -0.55 8.25 8.12 2nzzA20 ILE 25 HA 0.01 0.27 0.78 -0.75 4.18 4.49 2nzzA20 ILE 25 HB -0.65 -0.20 0.04 -0.04 1.89 1.04 2nzzA20 ILE 25 HG12 -0.29 -0.19 -0.67 -0.04 1.49 0.30 2nzzA20 ILE 25 HG13 -0.36 0.02 -0.13 -0.04 1.21 0.70 2nzzA20 ILE 25 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.82 2nzzA20 ILE 25 HD13 -0.08 0.02 0.04 -0.04 0.88 0.82 2nzzA20 ILE 26 H 1.11 -0.09 0.18 -0.55 8.25 8.90 2nzzA20 ILE 26 HA 0.09 0.26 0.51 -0.75 4.18 4.29 2nzzA20 ILE 26 HB 0.24 -0.15 -0.03 -0.04 1.89 1.91 2nzzA20 ILE 26 HG12 0.05 -0.02 0.01 -0.04 1.49 1.49 2nzzA20 ILE 26 HG13 0.06 0.31 0.30 -0.04 1.21 1.84 2nzzA20 ILE 26 HG23 0.02 0.00 0.11 -0.04 0.93 1.02 2nzzA20 ILE 26 HD13 0.06 -0.04 -0.29 -0.04 0.88 0.57 2nzzA20 GLN 27 H 0.03 0.04 0.10 -0.55 8.47 8.10 2nzzA20 GLN 27 HA -0.61 0.06 0.23 -0.75 4.36 3.29 2nzzA20 GLN 27 HB2 -0.11 -0.00 -0.48 -0.04 2.15 1.52 2nzzA20 GLN 27 HB3 -0.12 0.08 -0.25 -0.04 2.02 1.69 2nzzA20 GLN 27 HG2 -0.13 0.05 0.16 -0.04 2.40 2.44 2nzzA20 GLN 27 HG3 -0.18 0.00 0.09 -0.04 2.39 2.27 2nzzA20 GLN 27 HE21 -0.11 0.05 0.05 -0.04 6.97 6.92 2nzzA20 GLN 27 HE22 -0.13 -0.08 0.07 -0.04 7.69 7.51 2nzzA20 ARG 28 H -1.24 -0.15 -0.53 -0.55 8.46 5.99 2nzzA20 ARG 28 HA -0.15 0.19 0.74 -0.75 4.34 4.36 2nzzA20 ARG 28 HB2 -0.08 0.13 0.07 -0.04 1.90 1.97 2nzzA20 ARG 28 HB3 -0.05 0.12 0.02 -0.04 1.80 1.85 2nzzA20 ARG 28 HG2 0.01 -0.12 0.03 -0.04 1.67 1.54 2nzzA20 ARG 28 HG3 -0.03 -0.04 -0.33 -0.04 1.67 1.23 2nzzA20 ARG 28 HD2 -0.06 0.03 0.01 -0.04 3.22 3.15 2nzzA20 ARG 28 HD3 -0.03 0.03 0.01 -0.04 3.22 3.18 2nzzA20 MET 29 H 0.14 0.23 0.06 -0.55 8.47 8.35 2nzzA20 MET 29 HA 0.10 0.13 0.29 -0.75 4.52 4.28 2nzzA20 MET 29 HB2 0.07 0.09 0.15 -0.04 2.15 2.42 2nzzA20 MET 29 HB3 0.07 0.04 0.12 -0.04 2.03 2.22 2nzzA20 MET 29 HG2 0.30 -0.12 0.01 -0.04 2.63 2.79 2nzzA20 MET 29 HG3 0.07 0.00 -0.24 -0.04 2.56 2.35 2nzzA20 MET 29 HE3 -0.06 0.02 -0.03 -0.04 2.10 1.98 2nzzA20 HIS 30 H 0.25 -0.23 -1.74 -0.55 8.41 6.14 2nzzA20 HIS 30 HA 0.02 0.24 0.82 -0.75 4.63 4.95 2nzzA20 HIS 30 HB2 0.01 0.03 -0.10 -0.04 3.26 3.16 2nzzA20 HIS 30 HB3 0.01 0.08 0.05 -0.04 3.20 3.29 2nzzA20 HIS 30 HD2 0.00 0.26 0.05 -0.04 6.97 7.24 2nzzA20 HIS 30 HE1 -0.00 0.30 -0.06 -0.04 7.75 7.94 2nzzA20 LEU 31 H 0.06 0.87 0.21 -0.55 8.37 8.97 2nzzA20 LEU 31 HA 0.05 0.16 0.62 -0.75 4.35 4.43 2nzzA20 LEU 31 HB2 0.02 0.14 0.15 -0.04 1.64 1.92 2nzzA20 LEU 31 HB3 0.05 -0.35 0.23 -0.04 1.64 1.53 2nzzA20 LEU 31 HG -0.04 -0.03 -0.06 -0.04 1.64 1.47 2nzzA20 LEU 31 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 2nzzA20 LEU 31 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2nzzA20 ARG 32 H 0.07 -0.14 0.22 -0.55 8.46 8.06 2nzzA20 ARG 32 HA 0.25 0.09 0.32 -0.75 4.34 4.23 2nzzA20 ARG 32 HB2 0.05 0.21 -0.46 -0.04 1.90 1.66 2nzzA20 ARG 32 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.74 2nzzA20 ARG 32 HG2 0.10 0.01 0.14 -0.04 1.67 1.88 2nzzA20 ARG 32 HG3 0.02 0.07 0.05 -0.04 1.67 1.77 2nzzA20 ARG 32 HD2 -0.17 -0.07 0.17 -0.04 3.22 3.11 2nzzA20 ARG 32 HD3 -0.44 -0.05 0.07 -0.04 3.22 2.76 2nzzA20 GLN 33 H 0.08 0.02 0.21 -0.55 8.47 8.23 2nzzA20 GLN 33 HA -0.02 0.17 0.52 -0.75 4.36 4.28 2nzzA20 GLN 33 HB2 0.04 -0.02 0.13 -0.04 2.15 2.26 2nzzA20 GLN 33 HB3 0.02 0.08 0.11 -0.04 2.02 2.20 2nzzA20 GLN 33 HG2 0.01 0.06 0.05 -0.04 2.40 2.48 2nzzA20 GLN 33 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 2nzzA20 GLN 33 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 2nzzA20 GLN 33 HE22 0.00 0.05 0.03 -0.04 7.69 7.73 2nzzA20 TYR 34 H 0.21 -0.03 -0.47 -0.55 8.29 7.45 2nzzA20 TYR 34 HA -0.00 0.17 0.55 -0.75 4.56 4.52 2nzzA20 TYR 34 HB2 -0.00 0.06 0.07 -0.04 3.06 3.14 2nzzA20 TYR 34 HB3 -0.01 -0.09 0.01 -0.04 2.98 2.85 2nzzA20 TYR 34 HD2 0.00 -0.06 -0.12 -0.04 7.15 6.92 2nzzA20 TYR 34 HE2 0.01 0.04 -0.08 -0.04 6.85 6.78 2nzzA20 GLU 35 H -0.36 0.22 -0.50 -0.55 8.60 7.42 2nzzA20 GLU 35 HA -0.58 0.09 0.27 -0.75 4.29 3.32 2nzzA20 GLU 35 HB2 -0.30 0.32 0.19 -0.04 2.09 2.25 2nzzA20 GLU 35 HB3 -0.17 -0.10 0.13 -0.04 1.99 1.82 2nzzA20 GLU 35 HG2 -0.20 0.01 0.12 -0.04 2.34 2.24 2nzzA20 GLU 35 HG3 -0.30 0.04 0.07 -0.04 2.34 2.10 2nzzA20 LEU 36 H -0.12 0.11 0.10 -0.55 8.37 7.92 2nzzA20 LEU 36 HA -0.05 0.07 0.32 -0.75 4.35 3.94 2nzzA20 LEU 36 HB2 -0.03 0.03 0.10 -0.04 1.64 1.70 2nzzA20 LEU 36 HB3 -0.05 -0.04 0.14 -0.04 1.64 1.65 2nzzA20 LEU 36 HG -0.03 -0.01 -0.03 -0.04 1.64 1.53 2nzzA20 LEU 36 HD13 -0.05 -0.05 -0.08 -0.04 0.93 0.71 2nzzA20 LEU 36 HD23 -0.02 0.01 -0.29 -0.04 0.89 0.55 2nzzA20 LEU 37 H -0.07 -0.13 -0.97 -0.55 8.37 6.65 2nzzA20 LEU 37 HA -0.02 -0.02 0.06 -0.75 4.35 3.61 2nzzA20 LEU 37 HB2 -0.04 -0.05 -0.17 -0.04 1.64 1.33 2nzzA20 LEU 37 HB3 -0.01 0.07 0.06 -0.04 1.64 1.73 2nzzA20 LEU 37 HG -0.03 -0.08 -0.02 -0.04 1.64 1.48 2nzzA20 LEU 37 HD13 -0.01 -0.03 0.09 -0.04 0.93 0.94 2nzzA20 LEU 37 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85