============================================================================= 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 21.842 -19.492 -1.527 -99.200 -91.000 TRP6 6 1.020 23.619 -20.891 -0.894 -99.200 -91.000 PHE 7 1.000 24.038 -15.752 1.750 -99.200 -91.000 TRP 14 1.040 20.980 -2.001 -8.284 -99.200 -91.000 TRP6 14 1.020 20.443 -4.276 -8.074 -99.200 -91.000 PHE 19 1.000 24.042 5.884 2.112 -99.200 -91.000 HIS 30 0.900 12.737 5.520 -5.861 -99.200 -91.000 TYR 34 0.840 5.805 -3.171 -9.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA17 ARG 1 HA 0.07 -0.07 0.16 -0.75 4.34 3.74 2nzzA17 ARG 1 HB2 0.07 0.03 -0.01 -0.04 1.90 1.95 2nzzA17 ARG 1 HB3 0.09 -0.07 0.03 -0.04 1.80 1.81 2nzzA17 ARG 1 HG2 0.04 0.02 0.04 -0.04 1.67 1.73 2nzzA17 ARG 1 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 2nzzA17 ARG 1 HD2 0.05 -0.02 0.04 -0.04 3.22 3.26 2nzzA17 ARG 1 HD3 0.05 -0.04 0.06 -0.04 3.22 3.24 2nzzA17 GLN 2 H 0.16 0.10 0.09 -0.55 8.47 8.28 2nzzA17 GLN 2 HA 0.48 -0.06 0.37 -0.75 4.36 4.40 2nzzA17 GLN 2 HB2 0.26 0.21 -0.17 -0.04 2.15 2.42 2nzzA17 GLN 2 HB3 0.55 -0.06 0.22 -0.04 2.02 2.69 2nzzA17 GLN 2 HG2 0.51 -0.03 0.06 -0.04 2.40 2.90 2nzzA17 GLN 2 HG3 0.25 -0.03 0.02 -0.04 2.39 2.59 2nzzA17 GLN 2 HE21 0.08 -0.02 0.00 -0.04 6.97 7.00 2nzzA17 GLN 2 HE22 0.14 0.02 -0.01 -0.04 7.69 7.81 2nzzA17 ILE 3 H 0.12 0.10 -0.19 -0.55 8.25 7.73 2nzzA17 ILE 3 HA 0.01 0.24 0.85 -0.75 4.18 4.52 2nzzA17 ILE 3 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 2nzzA17 ILE 3 HG12 0.03 0.07 -0.08 -0.04 1.49 1.48 2nzzA17 ILE 3 HG13 0.06 0.25 -0.58 -0.04 1.21 0.90 2nzzA17 ILE 3 HG23 0.01 0.02 0.05 -0.04 0.93 0.96 2nzzA17 ILE 3 HD13 0.06 -0.05 -0.08 -0.04 0.88 0.76 2nzzA17 LYS 4 H 0.19 0.03 -0.28 -0.55 8.42 7.81 2nzzA17 LYS 4 HA 0.02 0.23 0.52 -0.75 4.32 4.34 2nzzA17 LYS 4 HB2 0.29 -0.07 0.04 -0.04 1.87 2.09 2nzzA17 LYS 4 HB3 0.16 0.05 0.09 -0.04 1.79 2.05 2nzzA17 LYS 4 HG2 0.05 0.09 -0.01 -0.04 1.46 1.55 2nzzA17 LYS 4 HG3 0.09 -0.07 -0.04 -0.04 1.46 1.39 2nzzA17 LYS 4 HD2 0.06 -0.01 0.01 -0.04 1.69 1.70 2nzzA17 LYS 4 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 2nzzA17 LYS 4 HE2 0.03 0.03 0.00 -0.04 2.99 3.02 2nzzA17 LYS 4 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2nzzA17 ILE 5 H -0.20 0.10 -0.89 -0.55 8.25 6.71 2nzzA17 ILE 5 HA -1.20 -0.00 0.22 -0.75 4.18 2.44 2nzzA17 ILE 5 HB -0.27 0.10 -0.24 -0.04 1.89 1.44 2nzzA17 ILE 5 HG12 -0.27 0.00 -0.03 -0.04 1.49 1.16 2nzzA17 ILE 5 HG13 -0.18 0.07 -0.05 -0.04 1.21 1.01 2nzzA17 ILE 5 HG23 -0.56 -0.01 -0.24 -0.04 0.93 0.07 2nzzA17 ILE 5 HD13 -0.37 -0.01 -0.03 -0.04 0.88 0.43 2nzzA17 TRP 6 H -0.49 0.06 -0.23 -0.55 7.97 6.77 2nzzA17 TRP 6 HA -0.10 0.23 0.59 -0.75 4.62 4.58 2nzzA17 TRP 6 HB2 0.01 0.04 0.05 -0.04 3.23 3.29 2nzzA17 TRP 6 HB3 -0.02 0.03 0.02 -0.04 3.23 3.22 2nzzA17 TRP 6 HD1 0.12 0.04 -0.23 -0.04 7.22 7.11 2nzzA17 TRP 6 HE1 0.15 0.05 -0.01 -0.04 10.20 10.34 2nzzA17 TRP 6 HE3 0.03 -0.05 -0.10 -0.04 7.59 7.42 2nzzA17 TRP 6 HZ2 0.09 0.04 0.01 -0.04 7.44 7.54 2nzzA17 TRP 6 HZ3 0.07 -0.17 0.06 -0.04 7.13 7.05 2nzzA17 TRP 6 HH2 0.08 0.05 0.04 -0.04 7.19 7.32 2nzzA17 PHE 7 H -1.08 0.07 -0.05 -0.55 8.34 6.73 2nzzA17 PHE 7 HA 0.07 0.12 0.40 -0.75 4.62 4.47 2nzzA17 PHE 7 HB2 -0.12 0.06 0.09 -0.04 3.15 3.14 2nzzA17 PHE 7 HB3 -0.27 0.01 0.09 -0.04 3.06 2.84 2nzzA17 PHE 7 HD2 -0.94 0.01 -0.14 -0.04 7.28 6.17 2nzzA17 PHE 7 HE2 -0.47 0.08 -0.02 -0.04 7.38 6.93 2nzzA17 PHE 7 HZ -0.25 0.07 -0.00 -0.04 7.32 7.09 2nzzA17 GLN 8 H -0.60 0.09 -1.09 -0.55 8.47 6.32 2nzzA17 GLN 8 HA -0.04 0.14 0.65 -0.75 4.36 4.36 2nzzA17 GLN 8 HB2 -0.43 -0.11 -0.21 -0.04 2.15 1.36 2nzzA17 GLN 8 HB3 -0.22 0.04 0.09 -0.04 2.02 1.88 2nzzA17 GLN 8 HG2 -0.01 -0.03 0.11 -0.04 2.40 2.44 2nzzA17 GLN 8 HG3 0.05 0.08 0.14 -0.04 2.39 2.62 2nzzA17 GLN 8 HE21 0.11 0.05 0.01 -0.04 6.97 7.09 2nzzA17 GLN 8 HE22 0.11 -0.02 -0.02 -0.04 7.69 7.72 2nzzA17 ASN 9 H -0.11 0.24 -0.08 -0.55 8.53 8.03 2nzzA17 ASN 9 HA -0.10 0.15 0.43 -0.75 4.76 4.49 2nzzA17 ASN 9 HB2 0.04 0.06 0.32 -0.04 2.88 3.26 2nzzA17 ASN 9 HB3 0.03 -0.08 -0.01 -0.04 2.79 2.69 2nzzA17 ASN 9 HD21 -0.02 0.37 0.02 -0.04 7.03 7.36 2nzzA17 ASN 9 HD22 0.01 -0.11 0.04 -0.04 7.74 7.65 2nzzA17 ARG 10 H 0.01 -0.04 -0.89 -0.55 8.46 6.98 2nzzA17 ARG 10 HA -0.03 0.24 0.86 -0.75 4.34 4.66 2nzzA17 ARG 10 HB2 0.16 0.05 -0.03 -0.04 1.90 2.04 2nzzA17 ARG 10 HB3 0.44 -0.29 0.18 -0.04 1.80 2.09 2nzzA17 ARG 10 HG2 0.09 0.01 -0.47 -0.04 1.67 1.26 2nzzA17 ARG 10 HG3 0.20 0.01 -0.06 -0.04 1.67 1.78 2nzzA17 ARG 10 HD2 0.37 -0.02 0.01 -0.04 3.22 3.53 2nzzA17 ARG 10 HD3 -0.01 -0.10 0.09 -0.04 3.22 3.16 2nzzA17 ARG 11 H 0.46 0.17 0.08 -0.55 8.46 8.61 2nzzA17 ARG 11 HA 0.32 0.04 0.38 -0.75 4.34 4.33 2nzzA17 ARG 11 HB2 0.11 -0.02 -0.16 -0.04 1.90 1.79 2nzzA17 ARG 11 HB3 0.06 0.24 0.27 -0.04 1.80 2.33 2nzzA17 ARG 11 HG2 0.10 -0.04 0.01 -0.04 1.67 1.70 2nzzA17 ARG 11 HG3 0.07 0.03 -0.01 -0.04 1.67 1.71 2nzzA17 ARG 11 HD2 0.04 0.04 -0.05 -0.04 3.22 3.21 2nzzA17 ARG 11 HD3 0.04 -0.01 -0.54 -0.04 3.22 2.67 2nzzA17 MET 12 H -0.01 1.07 0.04 -0.55 8.47 9.03 2nzzA17 MET 12 HA -0.02 0.02 0.29 -0.75 4.52 4.06 2nzzA17 MET 12 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.10 2nzzA17 MET 12 HB3 -0.04 0.04 0.13 -0.04 2.03 2.11 2nzzA17 MET 12 HG2 -0.10 -0.06 -0.21 -0.04 2.63 2.22 2nzzA17 MET 12 HG3 -0.12 -0.06 -0.28 -0.04 2.56 2.05 2nzzA17 MET 12 HE3 -0.11 -0.00 -0.10 -0.04 2.10 1.84 2nzzA17 LYS 13 H -0.19 -0.11 -1.17 -0.55 8.42 6.39 2nzzA17 LYS 13 HA -0.39 0.17 0.49 -0.75 4.32 3.84 2nzzA17 LYS 13 HB2 -0.85 -0.02 -0.01 -0.04 1.87 0.95 2nzzA17 LYS 13 HB3 -2.48 -0.06 0.04 -0.04 1.79 -0.75 2nzzA17 LYS 13 HG2 -0.48 0.05 -0.00 -0.04 1.46 0.99 2nzzA17 LYS 13 HG3 -0.73 0.03 -0.00 -0.04 1.46 0.72 2nzzA17 LYS 13 HD2 -0.82 0.00 -0.05 -0.04 1.69 0.79 2nzzA17 LYS 13 HD3 -1.11 -0.03 -0.24 -0.04 1.68 0.26 2nzzA17 LYS 13 HE2 -0.29 0.03 -0.00 -0.04 2.99 2.68 2nzzA17 LYS 13 HE3 -0.26 0.00 -0.03 -0.04 2.99 2.67 2nzzA17 TRP 14 H 0.06 0.10 -0.04 -0.55 7.97 7.54 2nzzA17 TRP 14 HA -0.02 0.12 0.63 -0.75 4.62 4.60 2nzzA17 TRP 14 HB2 -0.02 0.05 0.19 -0.04 3.23 3.41 2nzzA17 TRP 14 HB3 -0.02 0.00 0.11 -0.04 3.23 3.28 2nzzA17 TRP 14 HD1 -0.01 0.03 -0.03 -0.04 7.22 7.17 2nzzA17 TRP 14 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.17 2nzzA17 TRP 14 HE3 -0.02 0.07 0.09 -0.04 7.59 7.69 2nzzA17 TRP 14 HZ2 -0.01 0.05 0.00 -0.04 7.44 7.44 2nzzA17 TRP 14 HZ3 -0.01 -0.25 0.10 -0.04 7.13 6.93 2nzzA17 TRP 14 HH2 -0.01 0.05 0.02 -0.04 7.19 7.22 2nzzA17 LYS 15 H -0.01 0.46 -0.84 -0.55 8.42 7.47 2nzzA17 LYS 15 HA 0.01 0.17 0.87 -0.75 4.32 4.62 2nzzA17 LYS 15 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 2nzzA17 LYS 15 HB3 0.02 0.18 -0.10 -0.04 1.79 1.85 2nzzA17 LYS 15 HG2 -0.02 0.07 0.03 -0.04 1.46 1.50 2nzzA17 LYS 15 HG3 -0.02 0.03 -0.23 -0.04 1.46 1.20 2nzzA17 LYS 15 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 2nzzA17 LYS 15 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 2nzzA17 LYS 15 HE2 0.02 -0.05 -0.36 -0.04 2.99 2.56 2nzzA17 LYS 15 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.92 2nzzA17 LYS 16 H -0.00 0.23 0.04 -0.55 8.42 8.14 2nzzA17 LYS 16 HA 0.05 0.23 0.88 -0.75 4.32 4.72 2nzzA17 LYS 16 HB2 0.04 0.02 0.19 -0.04 1.87 2.07 2nzzA17 LYS 16 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 2nzzA17 LYS 16 HG2 -0.04 0.14 0.10 -0.04 1.46 1.62 2nzzA17 LYS 16 HG3 0.00 -0.04 -0.10 -0.04 1.46 1.28 2nzzA17 LYS 16 HD2 0.02 -0.02 0.06 -0.04 1.69 1.71 2nzzA17 LYS 16 HD3 -0.02 0.03 0.04 -0.04 1.68 1.68 2nzzA17 LYS 16 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 2nzzA17 LYS 16 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 2nzzA17 ARG 17 H 0.02 0.06 -0.43 -0.55 8.46 7.56 2nzzA17 ARG 17 HA 0.09 0.27 0.79 -0.75 4.34 4.74 2nzzA17 ARG 17 HB2 0.09 0.01 0.13 -0.04 1.90 2.08 2nzzA17 ARG 17 HB3 0.07 0.10 -0.12 -0.04 1.80 1.81 2nzzA17 ARG 17 HG2 0.18 0.02 -0.03 -0.04 1.67 1.79 2nzzA17 ARG 17 HG3 0.15 0.08 -0.27 -0.04 1.67 1.59 2nzzA17 ARG 17 HD2 0.24 0.03 -0.04 -0.04 3.22 3.41 2nzzA17 ARG 17 HD3 0.11 -0.07 -0.01 -0.04 3.22 3.21 2nzzA17 VAL 18 H -0.14 0.17 -0.24 -0.55 8.24 7.49 2nzzA17 VAL 18 HA -0.05 0.13 0.41 -0.75 4.13 3.86 2nzzA17 VAL 18 HB -0.25 0.04 0.02 -0.04 2.12 1.89 2nzzA17 VAL 18 HG13 -0.09 0.10 0.13 -0.04 0.97 1.08 2nzzA17 VAL 18 HG23 -1.00 0.02 0.02 -0.04 0.95 -0.05 2nzzA17 PHE 19 H -0.66 0.18 -0.16 -0.55 8.34 7.15 2nzzA17 PHE 19 HA 0.03 0.08 0.25 -0.75 4.62 4.23 2nzzA17 PHE 19 HB2 0.02 0.04 -0.13 -0.04 3.15 3.04 2nzzA17 PHE 19 HB3 0.02 0.06 0.01 -0.04 3.06 3.12 2nzzA17 PHE 19 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 2nzzA17 PHE 19 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 2nzzA17 PHE 19 HZ 0.02 0.03 0.01 -0.04 7.32 7.33 2nzzA17 ASN 20 H 0.10 0.12 -1.13 -0.55 8.53 7.07 2nzzA17 ASN 20 HA 0.08 0.12 0.48 -0.75 4.76 4.69 2nzzA17 ASN 20 HB2 0.09 -0.11 0.09 -0.04 2.88 2.91 2nzzA17 ASN 20 HB3 0.05 0.06 0.14 -0.04 2.79 3.00 2nzzA17 ASN 20 HD21 0.05 -0.02 0.02 -0.04 7.03 7.05 2nzzA17 ASN 20 HD22 0.03 0.00 -0.00 -0.04 7.74 7.73 2nzzA17 ASP 21 H 0.04 0.45 0.17 -0.55 8.40 8.51 2nzzA17 ASP 21 HA -0.05 0.12 0.43 -0.75 4.63 4.37 2nzzA17 ASP 21 HB2 0.07 0.09 0.16 -0.04 2.71 2.97 2nzzA17 ASP 21 HB3 0.23 -0.13 0.06 -0.04 2.70 2.83 2nzzA17 ALA 22 H 0.06 0.46 -0.46 -0.55 8.40 7.92 2nzzA17 ALA 22 HA 0.09 -0.08 0.41 -0.75 4.34 4.00 2nzzA17 ALA 22 HB3 0.07 0.02 -0.10 -0.04 1.41 1.36 2nzzA17 ARG 23 H 0.06 0.37 -0.64 -0.55 8.46 7.69 2nzzA17 ARG 23 HA 0.05 0.13 0.61 -0.75 4.34 4.38 2nzzA17 ARG 23 HB2 0.03 -0.05 0.15 -0.04 1.90 2.00 2nzzA17 ARG 23 HB3 0.06 0.06 0.11 -0.04 1.80 1.98 2nzzA17 ARG 23 HG2 0.04 0.02 0.23 -0.04 1.67 1.91 2nzzA17 ARG 23 HG3 0.01 0.04 0.06 -0.04 1.67 1.75 2nzzA17 ARG 23 HD2 0.00 -0.04 0.12 -0.04 3.22 3.26 2nzzA17 ARG 23 HD3 0.02 -0.03 0.12 -0.04 3.22 3.29 2nzzA17 ASP 24 H 0.08 0.18 -0.71 -0.55 8.40 7.41 2nzzA17 ASP 24 HA 0.02 0.26 0.89 -0.75 4.63 5.04 2nzzA17 ASP 24 HB2 0.11 0.12 0.06 -0.04 2.71 2.96 2nzzA17 ASP 24 HB3 0.11 -0.09 0.05 -0.04 2.70 2.73 2nzzA17 ILE 25 H 0.21 -0.14 0.12 -0.55 8.25 7.89 2nzzA17 ILE 25 HA 0.05 0.28 0.78 -0.75 4.18 4.53 2nzzA17 ILE 25 HB 0.07 -0.27 -0.01 -0.04 1.89 1.65 2nzzA17 ILE 25 HG12 0.13 -0.21 -0.63 -0.04 1.49 0.75 2nzzA17 ILE 25 HG13 0.09 0.10 -0.10 -0.04 1.21 1.26 2nzzA17 ILE 25 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 2nzzA17 ILE 25 HD13 0.04 0.02 0.03 -0.04 0.88 0.94 2nzzA17 ILE 26 H -0.01 -0.15 0.18 -0.55 8.25 7.72 2nzzA17 ILE 26 HA -0.00 0.28 0.58 -0.75 4.18 4.29 2nzzA17 ILE 26 HB -0.06 -0.12 -0.08 -0.04 1.89 1.59 2nzzA17 ILE 26 HG12 -0.02 -0.02 0.03 -0.04 1.49 1.45 2nzzA17 ILE 26 HG13 -0.00 0.12 0.23 -0.04 1.21 1.52 2nzzA17 ILE 26 HG23 -0.06 -0.01 0.11 -0.04 0.93 0.93 2nzzA17 ILE 26 HD13 -0.00 -0.05 -0.26 -0.04 0.88 0.52 2nzzA17 GLN 27 H 0.16 0.06 0.17 -0.55 8.47 8.31 2nzzA17 GLN 27 HA 0.41 0.26 0.27 -0.75 4.36 4.55 2nzzA17 GLN 27 HB2 0.06 0.01 -0.23 -0.04 2.15 1.95 2nzzA17 GLN 27 HB3 -0.02 0.14 -0.24 -0.04 2.02 1.87 2nzzA17 GLN 27 HG2 -0.02 0.03 0.18 -0.04 2.40 2.55 2nzzA17 GLN 27 HG3 0.09 -0.03 0.14 -0.04 2.39 2.55 2nzzA17 GLN 27 HE21 0.00 0.02 0.08 -0.04 6.97 7.03 2nzzA17 GLN 27 HE22 -0.02 -0.07 0.10 -0.04 7.69 7.66 2nzzA17 ARG 28 H -1.16 -0.27 -0.38 -0.55 8.46 6.10 2nzzA17 ARG 28 HA -0.40 0.14 0.45 -0.75 4.34 3.78 2nzzA17 ARG 28 HB2 -0.15 0.18 0.13 -0.04 1.90 2.02 2nzzA17 ARG 28 HB3 -0.19 0.13 -0.15 -0.04 1.80 1.55 2nzzA17 ARG 28 HG2 -0.10 -0.12 0.03 -0.04 1.67 1.44 2nzzA17 ARG 28 HG3 -0.10 -0.03 -0.34 -0.04 1.67 1.17 2nzzA17 ARG 28 HD2 -0.05 0.01 0.00 -0.04 3.22 3.15 2nzzA17 ARG 28 HD3 -0.05 0.04 0.00 -0.04 3.22 3.17 2nzzA17 MET 29 H -0.18 0.28 0.05 -0.55 8.47 8.06 2nzzA17 MET 29 HA -0.04 0.11 0.28 -0.75 4.52 4.11 2nzzA17 MET 29 HB2 -0.02 0.10 0.04 -0.04 2.15 2.23 2nzzA17 MET 29 HB3 -0.04 0.05 0.10 -0.04 2.03 2.10 2nzzA17 MET 29 HG2 -0.09 0.04 0.04 -0.04 2.63 2.58 2nzzA17 MET 29 HG3 -0.09 -0.22 -0.12 -0.04 2.56 2.10 2nzzA17 MET 29 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.04 2nzzA17 HIS 30 H -0.43 -0.40 -1.15 -0.55 8.41 5.88 2nzzA17 HIS 30 HA 0.00 0.15 0.41 -0.75 4.63 4.44 2nzzA17 HIS 30 HB2 -0.00 0.14 0.02 -0.04 3.26 3.38 2nzzA17 HIS 30 HB3 -0.00 -0.25 0.06 -0.04 3.20 2.97 2nzzA17 HIS 30 HD2 -0.01 -0.13 0.23 -0.04 6.97 7.02 2nzzA17 HIS 30 HE1 -0.06 0.05 -0.12 -0.04 7.75 7.57 2nzzA17 LEU 31 H 0.18 0.94 -0.00 -0.55 8.37 8.95 2nzzA17 LEU 31 HA 0.11 0.13 0.55 -0.75 4.35 4.39 2nzzA17 LEU 31 HB2 0.14 0.17 0.15 -0.04 1.64 2.05 2nzzA17 LEU 31 HB3 0.02 -0.24 0.17 -0.04 1.64 1.54 2nzzA17 LEU 31 HG 0.08 0.03 -0.01 -0.04 1.64 1.70 2nzzA17 LEU 31 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 2nzzA17 LEU 31 HD23 -0.01 -0.05 0.07 -0.04 0.89 0.86 2nzzA17 ARG 32 H 0.01 -0.21 0.20 -0.55 8.46 7.91 2nzzA17 ARG 32 HA 0.08 0.10 0.28 -0.75 4.34 4.06 2nzzA17 ARG 32 HB2 0.04 0.38 -0.07 -0.04 1.90 2.21 2nzzA17 ARG 32 HB3 0.03 -0.04 -0.14 -0.04 1.80 1.61 2nzzA17 ARG 32 HG2 0.03 -0.04 0.00 -0.04 1.67 1.63 2nzzA17 ARG 32 HG3 0.06 -0.06 0.08 -0.04 1.67 1.71 2nzzA17 ARG 32 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 2nzzA17 ARG 32 HD3 0.04 0.16 0.06 -0.04 3.22 3.44 2nzzA17 GLN 33 H -0.05 -0.05 0.18 -0.55 8.47 8.01 2nzzA17 GLN 33 HA -0.04 0.11 0.38 -0.75 4.36 4.05 2nzzA17 GLN 33 HB2 -0.10 0.05 0.15 -0.04 2.15 2.21 2nzzA17 GLN 33 HB3 -0.11 -0.04 0.17 -0.04 2.02 2.00 2nzzA17 GLN 33 HG2 -0.27 0.03 -0.24 -0.04 2.40 1.88 2nzzA17 GLN 33 HG3 -0.26 0.03 -0.02 -0.04 2.39 2.09 2nzzA17 GLN 33 HE21 -2.37 0.02 -0.10 -0.04 6.97 4.48 2nzzA17 GLN 33 HE22 -1.19 0.03 -0.32 -0.04 7.69 6.17 2nzzA17 TYR 34 H 0.06 -0.06 -0.90 -0.55 8.29 6.83 2nzzA17 TYR 34 HA -0.01 0.06 0.40 -0.75 4.56 4.25 2nzzA17 TYR 34 HB2 -0.01 -0.05 -0.02 -0.04 3.06 2.94 2nzzA17 TYR 34 HB3 -0.01 0.08 0.18 -0.04 2.98 3.19 2nzzA17 TYR 34 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.08 2nzzA17 TYR 34 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.75 2nzzA17 GLU 35 H 0.04 0.56 -0.49 -0.55 8.60 8.16 2nzzA17 GLU 35 HA 0.05 0.13 0.27 -0.75 4.29 3.98 2nzzA17 GLU 35 HB2 0.02 0.10 0.12 -0.04 2.09 2.28 2nzzA17 GLU 35 HB3 0.02 -0.11 0.12 -0.04 1.99 1.98 2nzzA17 GLU 35 HG2 0.02 0.05 0.14 -0.04 2.34 2.51 2nzzA17 GLU 35 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 2nzzA17 LEU 36 H 0.02 0.12 0.12 -0.55 8.37 8.09 2nzzA17 LEU 36 HA 0.02 0.09 0.34 -0.75 4.35 4.04 2nzzA17 LEU 36 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 2nzzA17 LEU 36 HB3 0.01 -0.02 0.15 -0.04 1.64 1.75 2nzzA17 LEU 36 HG 0.01 0.01 -0.02 -0.04 1.64 1.59 2nzzA17 LEU 36 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2nzzA17 LEU 36 HD23 0.01 0.01 -0.29 -0.04 0.89 0.58 2nzzA17 LEU 37 H 0.03 -0.08 -0.88 -0.55 8.37 6.89 2nzzA17 LEU 37 HA 0.03 0.01 0.06 -0.75 4.35 3.70 2nzzA17 LEU 37 HB2 0.04 -0.02 -0.08 -0.04 1.64 1.54 2nzzA17 LEU 37 HB3 0.07 0.02 -0.02 -0.04 1.64 1.67 2nzzA17 LEU 37 HG 0.01 -0.04 -0.02 -0.04 1.64 1.55 2nzzA17 LEU 37 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2nzzA17 LEU 37 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87