============================================================================= 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 15.000 -11.190 4.045 -99.200 -91.000 TRP6 6 1.020 16.350 -10.150 5.659 -99.200 -91.000 PHE 7 1.000 13.891 -12.531 -3.672 -99.200 -91.000 TRP 14 1.040 27.133 -0.807 -3.980 -99.200 -91.000 TRP6 14 1.020 26.617 -3.095 -4.097 -99.200 -91.000 PHE 19 1.000 24.573 6.314 1.591 -99.200 -91.000 HIS 30 0.900 12.874 5.644 -6.059 -99.200 -91.000 TYR 34 0.840 2.990 1.111 -10.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA1 ARG 1 HA -0.02 -0.02 0.12 -0.75 4.34 3.67 2nzzA1 ARG 1 HB2 -0.03 0.02 0.05 -0.04 1.90 1.89 2nzzA1 ARG 1 HB3 -0.04 -0.04 0.18 -0.04 1.80 1.86 2nzzA1 ARG 1 HG2 -0.03 -0.00 0.04 -0.04 1.67 1.64 2nzzA1 ARG 1 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 2nzzA1 ARG 1 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 2nzzA1 ARG 1 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.16 2nzzA1 GLN 2 H -0.03 0.26 0.01 -0.55 8.47 8.17 2nzzA1 GLN 2 HA -0.08 0.16 0.90 -0.75 4.36 4.59 2nzzA1 GLN 2 HB2 -0.16 -0.05 0.12 -0.04 2.15 2.02 2nzzA1 GLN 2 HB3 -0.08 0.08 0.05 -0.04 2.02 2.03 2nzzA1 GLN 2 HG2 -0.06 0.00 0.15 -0.04 2.40 2.45 2nzzA1 GLN 2 HG3 -0.14 -0.02 0.13 -0.04 2.39 2.32 2nzzA1 GLN 2 HE21 -0.09 -0.03 0.03 -0.04 6.97 6.85 2nzzA1 GLN 2 HE22 -0.04 0.02 0.02 -0.04 7.69 7.65 2nzzA1 ILE 3 H -0.04 0.41 -0.17 -0.55 8.25 7.90 2nzzA1 ILE 3 HA 0.05 0.20 0.74 -0.75 4.18 4.41 2nzzA1 ILE 3 HB -0.01 0.03 0.02 -0.04 1.89 1.89 2nzzA1 ILE 3 HG12 0.00 0.06 -0.06 -0.04 1.49 1.45 2nzzA1 ILE 3 HG13 -0.00 -0.10 -0.30 -0.04 1.21 0.77 2nzzA1 ILE 3 HG23 0.15 0.01 0.07 -0.04 0.93 1.11 2nzzA1 ILE 3 HD13 -0.04 0.09 -0.08 -0.04 0.88 0.81 2nzzA1 LYS 4 H -0.08 0.16 -0.24 -0.55 8.42 7.71 2nzzA1 LYS 4 HA 0.07 0.13 0.71 -0.75 4.32 4.48 2nzzA1 LYS 4 HB2 -0.06 0.05 0.05 -0.04 1.87 1.87 2nzzA1 LYS 4 HB3 -0.03 0.05 0.12 -0.04 1.79 1.89 2nzzA1 LYS 4 HG2 0.01 0.04 -0.12 -0.04 1.46 1.35 2nzzA1 LYS 4 HG3 -0.04 -0.01 -0.08 -0.04 1.46 1.29 2nzzA1 LYS 4 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 2nzzA1 LYS 4 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 2nzzA1 LYS 4 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2nzzA1 LYS 4 HE3 0.02 0.01 -0.05 -0.04 2.99 2.92 2nzzA1 ILE 5 H -0.32 0.21 -0.51 -0.55 8.25 7.09 2nzzA1 ILE 5 HA -0.42 0.18 0.51 -0.75 4.18 3.71 2nzzA1 ILE 5 HB -1.31 0.08 0.01 -0.04 1.89 0.64 2nzzA1 ILE 5 HG12 -0.31 -0.27 -0.14 -0.04 1.49 0.73 2nzzA1 ILE 5 HG13 -0.36 0.11 0.07 -0.04 1.21 0.99 2nzzA1 ILE 5 HG23 -1.23 0.01 0.05 -0.04 0.93 -0.27 2nzzA1 ILE 5 HD13 -0.25 0.02 -0.03 -0.04 0.88 0.57 2nzzA1 TRP 6 H -0.07 -0.06 -0.38 -0.55 7.97 6.91 2nzzA1 TRP 6 HA -0.04 0.27 0.87 -0.75 4.62 4.96 2nzzA1 TRP 6 HB2 -0.08 0.01 0.04 -0.04 3.23 3.16 2nzzA1 TRP 6 HB3 -0.11 0.05 0.03 -0.04 3.23 3.16 2nzzA1 TRP 6 HD1 0.03 0.02 -0.02 -0.04 7.22 7.20 2nzzA1 TRP 6 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 2nzzA1 TRP 6 HE3 -0.04 -0.04 0.19 -0.04 7.59 7.66 2nzzA1 TRP 6 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 2nzzA1 TRP 6 HZ3 -0.03 -0.03 0.04 -0.04 7.13 7.07 2nzzA1 TRP 6 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.12 2nzzA1 PHE 7 H 0.33 0.23 0.11 -0.55 8.34 8.46 2nzzA1 PHE 7 HA 0.10 0.14 0.46 -0.75 4.62 4.56 2nzzA1 PHE 7 HB2 0.04 0.27 0.29 -0.04 3.15 3.71 2nzzA1 PHE 7 HB3 0.04 -0.00 0.09 -0.04 3.06 3.14 2nzzA1 PHE 7 HD2 0.08 0.06 0.12 -0.04 7.28 7.50 2nzzA1 PHE 7 HE2 0.06 0.00 0.03 -0.04 7.38 7.43 2nzzA1 PHE 7 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 2nzzA1 GLN 8 H 0.09 -0.01 -0.93 -0.55 8.47 7.07 2nzzA1 GLN 8 HA 0.07 0.20 0.83 -0.75 4.36 4.71 2nzzA1 GLN 8 HB2 0.02 -0.17 0.06 -0.04 2.15 2.02 2nzzA1 GLN 8 HB3 -0.02 0.09 0.22 -0.04 2.02 2.26 2nzzA1 GLN 8 HG2 0.03 -0.07 0.12 -0.04 2.40 2.44 2nzzA1 GLN 8 HG3 0.04 0.03 0.02 -0.04 2.39 2.44 2nzzA1 GLN 8 HE21 0.02 -0.07 0.07 -0.04 6.97 6.95 2nzzA1 GLN 8 HE22 0.00 0.14 0.11 -0.04 7.69 7.90 2nzzA1 ASN 9 H 0.07 0.49 -0.33 -0.55 8.53 8.22 2nzzA1 ASN 9 HA -0.04 0.10 0.98 -0.75 4.76 5.04 2nzzA1 ASN 9 HB2 0.16 0.12 0.11 -0.04 2.88 3.23 2nzzA1 ASN 9 HB3 0.08 -0.01 0.09 -0.04 2.79 2.91 2nzzA1 ASN 9 HD21 0.07 0.00 0.03 -0.04 7.03 7.08 2nzzA1 ASN 9 HD22 0.12 -0.03 0.01 -0.04 7.74 7.79 2nzzA1 ARG 10 H -0.15 -0.10 0.10 -0.55 8.46 7.75 2nzzA1 ARG 10 HA -0.12 0.19 0.46 -0.75 4.34 4.12 2nzzA1 ARG 10 HB2 0.35 0.01 -0.01 -0.04 1.90 2.21 2nzzA1 ARG 10 HB3 0.11 0.24 -0.03 -0.04 1.80 2.08 2nzzA1 ARG 10 HG2 0.07 -0.17 -0.06 -0.04 1.67 1.47 2nzzA1 ARG 10 HG3 0.21 0.08 -0.13 -0.04 1.67 1.78 2nzzA1 ARG 10 HD2 0.02 -0.20 -0.83 -0.04 3.22 2.17 2nzzA1 ARG 10 HD3 0.08 0.12 -0.22 -0.04 3.22 3.16 2nzzA1 ARG 11 H -0.23 0.20 0.14 -0.55 8.46 8.02 2nzzA1 ARG 11 HA -1.17 0.17 0.48 -0.75 4.34 3.07 2nzzA1 ARG 11 HB2 -0.08 0.12 0.15 -0.04 1.90 2.05 2nzzA1 ARG 11 HB3 -0.27 0.04 0.05 -0.04 1.80 1.58 2nzzA1 ARG 11 HG2 -0.13 -0.31 0.09 -0.04 1.67 1.28 2nzzA1 ARG 11 HG3 0.18 0.05 0.14 -0.04 1.67 1.99 2nzzA1 ARG 11 HD2 0.06 0.08 0.01 -0.04 3.22 3.34 2nzzA1 ARG 11 HD3 0.09 -0.01 -0.09 -0.04 3.22 3.16 2nzzA1 MET 12 H -0.45 0.04 -0.28 -0.55 8.47 7.24 2nzzA1 MET 12 HA -0.41 0.05 0.58 -0.75 4.52 3.98 2nzzA1 MET 12 HB2 -0.21 -0.03 0.05 -0.04 2.15 1.91 2nzzA1 MET 12 HB3 -0.17 0.12 0.10 -0.04 2.03 2.04 2nzzA1 MET 12 HG2 -0.20 0.02 0.06 -0.04 2.63 2.48 2nzzA1 MET 12 HG3 -0.23 -0.09 0.01 -0.04 2.56 2.21 2nzzA1 MET 12 HE3 -0.06 0.01 0.02 -0.04 2.10 2.04 2nzzA1 LYS 13 H -1.11 0.26 -0.71 -0.55 8.42 6.31 2nzzA1 LYS 13 HA -0.15 0.19 0.66 -0.75 4.32 4.27 2nzzA1 LYS 13 HB2 -0.63 0.18 0.19 -0.04 1.87 1.57 2nzzA1 LYS 13 HB3 0.18 0.02 0.01 -0.04 1.79 1.95 2nzzA1 LYS 13 HG2 -0.21 -0.18 -0.16 -0.04 1.46 0.87 2nzzA1 LYS 13 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 2nzzA1 LYS 13 HD2 0.03 0.02 -0.01 -0.04 1.69 1.68 2nzzA1 LYS 13 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 2nzzA1 LYS 13 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 2nzzA1 LYS 13 HE3 -0.09 -0.07 -0.23 -0.04 2.99 2.55 2nzzA1 TRP 14 H -1.12 0.10 0.03 -0.55 7.97 6.43 2nzzA1 TRP 14 HA 0.02 0.23 0.61 -0.75 4.62 4.72 2nzzA1 TRP 14 HB2 0.02 0.03 0.02 -0.04 3.23 3.26 2nzzA1 TRP 14 HB3 0.01 0.05 0.03 -0.04 3.23 3.28 2nzzA1 TRP 14 HD1 -0.01 -0.04 -0.18 -0.04 7.22 6.95 2nzzA1 TRP 14 HE1 -0.02 -0.05 0.01 -0.04 10.20 10.10 2nzzA1 TRP 14 HE3 0.00 0.01 -0.06 -0.04 7.59 7.50 2nzzA1 TRP 14 HZ2 -0.00 -0.05 -0.14 -0.04 7.44 7.20 2nzzA1 TRP 14 HZ3 0.00 -0.00 0.03 -0.04 7.13 7.12 2nzzA1 TRP 14 HH2 0.01 -0.04 -0.14 -0.04 7.19 6.97 2nzzA1 LYS 15 H -0.43 -0.00 -0.46 -0.55 8.42 6.98 2nzzA1 LYS 15 HA -0.33 -0.12 0.37 -0.75 4.32 3.47 2nzzA1 LYS 15 HB2 0.07 0.12 -0.15 -0.04 1.87 1.87 2nzzA1 LYS 15 HB3 0.14 -0.04 0.09 -0.04 1.79 1.95 2nzzA1 LYS 15 HG2 -0.20 -0.21 0.04 -0.04 1.46 1.05 2nzzA1 LYS 15 HG3 -0.11 0.20 -0.36 -0.04 1.46 1.15 2nzzA1 LYS 15 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2nzzA1 LYS 15 HD3 0.03 -0.08 0.02 -0.04 1.68 1.61 2nzzA1 LYS 15 HE2 -0.08 -0.13 0.09 -0.04 2.99 2.83 2nzzA1 LYS 15 HE3 -0.06 0.23 0.11 -0.04 2.99 3.23 2nzzA1 LYS 16 H -0.05 -0.10 -0.07 -0.55 8.42 7.64 2nzzA1 LYS 16 HA 0.42 0.08 0.41 -0.75 4.32 4.47 2nzzA1 LYS 16 HB2 0.26 0.36 -0.33 -0.04 1.87 2.11 2nzzA1 LYS 16 HB3 0.23 -0.07 0.14 -0.04 1.79 2.05 2nzzA1 LYS 16 HG2 0.25 0.06 0.29 -0.04 1.46 2.02 2nzzA1 LYS 16 HG3 0.16 0.03 0.09 -0.04 1.46 1.70 2nzzA1 LYS 16 HD2 0.11 -0.00 0.06 -0.04 1.69 1.81 2nzzA1 LYS 16 HD3 0.16 -0.06 0.12 -0.04 1.68 1.85 2nzzA1 LYS 16 HE2 0.11 -0.04 0.00 -0.04 2.99 3.02 2nzzA1 LYS 16 HE3 0.14 0.01 0.04 -0.04 2.99 3.14 2nzzA1 ARG 17 H -0.18 -0.15 0.17 -0.55 8.46 7.75 2nzzA1 ARG 17 HA 0.12 0.30 0.75 -0.75 4.34 4.75 2nzzA1 ARG 17 HB2 0.19 -0.08 0.09 -0.04 1.90 2.06 2nzzA1 ARG 17 HB3 0.17 0.04 0.04 -0.04 1.80 2.01 2nzzA1 ARG 17 HG2 0.46 -0.06 -0.77 -0.04 1.67 1.26 2nzzA1 ARG 17 HG3 0.54 0.01 -0.08 -0.04 1.67 2.10 2nzzA1 ARG 17 HD2 0.13 -0.08 0.10 -0.04 3.22 3.33 2nzzA1 ARG 17 HD3 0.15 0.31 0.20 -0.04 3.22 3.84 2nzzA1 VAL 18 H -0.32 0.11 0.19 -0.55 8.24 7.66 2nzzA1 VAL 18 HA -0.12 0.10 0.43 -0.75 4.13 3.78 2nzzA1 VAL 18 HB -0.28 0.02 0.09 -0.04 2.12 1.90 2nzzA1 VAL 18 HG13 -0.85 -0.03 0.04 -0.04 0.97 0.09 2nzzA1 VAL 18 HG23 -0.20 0.02 -0.09 -0.04 0.95 0.65 2nzzA1 PHE 19 H -0.77 0.04 -0.28 -0.55 8.34 6.77 2nzzA1 PHE 19 HA -0.01 0.08 0.23 -0.75 4.62 4.17 2nzzA1 PHE 19 HB2 0.01 0.05 -0.19 -0.04 3.15 2.98 2nzzA1 PHE 19 HB3 -0.00 0.10 -0.03 -0.04 3.06 3.09 2nzzA1 PHE 19 HD2 0.00 0.03 -0.11 -0.04 7.28 7.16 2nzzA1 PHE 19 HE2 -0.01 0.24 -0.20 -0.04 7.38 7.37 2nzzA1 PHE 19 HZ -0.02 0.08 -0.04 -0.04 7.32 7.30 2nzzA1 ASN 20 H 0.06 0.52 -0.71 -0.55 8.53 7.85 2nzzA1 ASN 20 HA 0.06 0.13 0.49 -0.75 4.76 4.68 2nzzA1 ASN 20 HB2 0.07 -0.05 0.13 -0.04 2.88 2.99 2nzzA1 ASN 20 HB3 0.03 -0.06 0.10 -0.04 2.79 2.82 2nzzA1 ASN 20 HD21 0.05 -0.02 0.03 -0.04 7.03 7.04 2nzzA1 ASN 20 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 2nzzA1 ASP 21 H -0.00 0.23 0.10 -0.55 8.40 8.17 2nzzA1 ASP 21 HA -0.15 0.12 0.36 -0.75 4.63 4.21 2nzzA1 ASP 21 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 2nzzA1 ASP 21 HB3 0.12 -0.06 0.04 -0.04 2.70 2.76 2nzzA1 ALA 22 H -0.01 0.98 0.03 -0.55 8.40 8.86 2nzzA1 ALA 22 HA 0.01 -0.13 0.28 -0.75 4.34 3.75 2nzzA1 ALA 22 HB3 0.03 -0.01 -0.06 -0.04 1.41 1.34 2nzzA1 ARG 23 H -0.02 0.22 -1.25 -0.55 8.46 6.85 2nzzA1 ARG 23 HA -0.00 0.09 0.61 -0.75 4.34 4.28 2nzzA1 ARG 23 HB2 0.03 0.25 0.16 -0.04 1.90 2.29 2nzzA1 ARG 23 HB3 -0.01 0.10 0.27 -0.04 1.80 2.11 2nzzA1 ARG 23 HG2 -0.00 -0.04 0.09 -0.04 1.67 1.68 2nzzA1 ARG 23 HG3 0.00 -0.01 0.03 -0.04 1.67 1.66 2nzzA1 ARG 23 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 2nzzA1 ARG 23 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2nzzA1 ASP 24 H -0.05 0.17 -0.57 -0.55 8.40 7.40 2nzzA1 ASP 24 HA -0.07 0.23 0.85 -0.75 4.63 4.89 2nzzA1 ASP 24 HB2 -0.46 0.11 0.12 -0.04 2.71 2.45 2nzzA1 ASP 24 HB3 -0.14 -0.11 0.06 -0.04 2.70 2.46 2nzzA1 ILE 25 H 0.03 -0.16 0.13 -0.55 8.25 7.70 2nzzA1 ILE 25 HA 0.03 0.28 0.79 -0.75 4.18 4.53 2nzzA1 ILE 25 HB 0.13 -0.27 -0.00 -0.04 1.89 1.71 2nzzA1 ILE 25 HG12 0.08 -0.18 -0.64 -0.04 1.49 0.72 2nzzA1 ILE 25 HG13 0.09 0.08 -0.10 -0.04 1.21 1.24 2nzzA1 ILE 25 HG23 0.04 0.02 -0.06 -0.04 0.93 0.89 2nzzA1 ILE 25 HD13 0.03 0.02 0.06 -0.04 0.88 0.95 2nzzA1 ILE 26 H 0.18 -0.14 0.15 -0.55 8.25 7.90 2nzzA1 ILE 26 HA 0.05 0.28 0.56 -0.75 4.18 4.31 2nzzA1 ILE 26 HB 0.04 -0.15 -0.03 -0.04 1.89 1.70 2nzzA1 ILE 26 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 2nzzA1 ILE 26 HG13 0.02 0.25 0.26 -0.04 1.21 1.70 2nzzA1 ILE 26 HG23 0.01 0.00 0.11 -0.04 0.93 1.01 2nzzA1 ILE 26 HD13 0.03 -0.01 -0.27 -0.04 0.88 0.59 2nzzA1 GLN 27 H 0.20 0.10 0.08 -0.55 8.47 8.31 2nzzA1 GLN 27 HA 0.37 0.12 0.15 -0.75 4.36 4.25 2nzzA1 GLN 27 HB2 0.05 -0.02 -0.18 -0.04 2.15 1.96 2nzzA1 GLN 27 HB3 0.05 0.15 -0.27 -0.04 2.02 1.91 2nzzA1 GLN 27 HG2 0.03 0.06 0.18 -0.04 2.40 2.63 2nzzA1 GLN 27 HG3 0.14 -0.01 0.15 -0.04 2.39 2.62 2nzzA1 GLN 27 HE21 -0.02 0.07 0.08 -0.04 6.97 7.06 2nzzA1 GLN 27 HE22 -0.07 -0.12 0.07 -0.04 7.69 7.52 2nzzA1 ARG 28 H 0.14 -0.27 -0.52 -0.55 8.46 7.26 2nzzA1 ARG 28 HA -0.24 0.15 0.50 -0.75 4.34 4.00 2nzzA1 ARG 28 HB2 -0.05 0.16 0.09 -0.04 1.90 2.06 2nzzA1 ARG 28 HB3 -0.03 0.14 -0.08 -0.04 1.80 1.79 2nzzA1 ARG 28 HG2 -0.05 -0.11 0.04 -0.04 1.67 1.50 2nzzA1 ARG 28 HG3 -0.09 -0.02 -0.31 -0.04 1.67 1.22 2nzzA1 ARG 28 HD2 -0.06 0.01 0.01 -0.04 3.22 3.14 2nzzA1 ARG 28 HD3 -0.05 0.04 0.00 -0.04 3.22 3.17 2nzzA1 MET 29 H -0.04 0.27 0.05 -0.55 8.47 8.21 2nzzA1 MET 29 HA -0.03 0.11 0.27 -0.75 4.52 4.11 2nzzA1 MET 29 HB2 0.01 0.10 0.06 -0.04 2.15 2.28 2nzzA1 MET 29 HB3 -0.02 0.05 0.10 -0.04 2.03 2.12 2nzzA1 MET 29 HG2 0.02 -0.26 0.02 -0.04 2.63 2.37 2nzzA1 MET 29 HG3 0.04 0.03 -0.19 -0.04 2.56 2.40 2nzzA1 MET 29 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 2nzzA1 HIS 30 H -0.09 -0.41 -1.17 -0.55 8.41 6.20 2nzzA1 HIS 30 HA 0.02 0.16 0.43 -0.75 4.63 4.49 2nzzA1 HIS 30 HB2 0.02 0.15 0.03 -0.04 3.26 3.41 2nzzA1 HIS 30 HB3 0.01 -0.39 0.07 -0.04 3.20 2.86 2nzzA1 HIS 30 HD2 0.02 0.06 -0.39 -0.04 6.97 6.61 2nzzA1 HIS 30 HE1 0.01 0.04 -0.18 -0.04 7.75 7.57 2nzzA1 LEU 31 H -0.44 0.91 0.02 -0.55 8.37 8.32 2nzzA1 LEU 31 HA 0.03 0.13 0.52 -0.75 4.35 4.27 2nzzA1 LEU 31 HB2 -0.31 0.15 0.14 -0.04 1.64 1.58 2nzzA1 LEU 31 HB3 -0.06 -0.24 0.17 -0.04 1.64 1.47 2nzzA1 LEU 31 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 2nzzA1 LEU 31 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2nzzA1 LEU 31 HD23 0.04 0.00 0.07 -0.04 0.89 0.96 2nzzA1 ARG 32 H -0.02 -0.17 0.22 -0.55 8.46 7.94 2nzzA1 ARG 32 HA 0.05 0.09 0.33 -0.75 4.34 4.06 2nzzA1 ARG 32 HB2 -0.03 0.38 -0.08 -0.04 1.90 2.13 2nzzA1 ARG 32 HB3 -0.11 -0.01 -0.09 -0.04 1.80 1.56 2nzzA1 ARG 32 HG2 -0.29 -0.01 0.08 -0.04 1.67 1.41 2nzzA1 ARG 32 HG3 -0.89 -0.15 0.20 -0.04 1.67 0.79 2nzzA1 ARG 32 HD2 -0.06 -0.04 0.04 -0.04 3.22 3.12 2nzzA1 ARG 32 HD3 0.04 0.19 0.09 -0.04 3.22 3.50 2nzzA1 GLN 33 H -0.01 -0.03 0.21 -0.55 8.47 8.09 2nzzA1 GLN 33 HA -0.06 0.15 0.41 -0.75 4.36 4.10 2nzzA1 GLN 33 HB2 -0.01 0.08 0.15 -0.04 2.15 2.33 2nzzA1 GLN 33 HB3 -0.00 -0.04 0.16 -0.04 2.02 2.10 2nzzA1 GLN 33 HG2 0.04 0.10 -0.41 -0.04 2.40 2.08 2nzzA1 GLN 33 HG3 0.01 0.05 -0.04 -0.04 2.39 2.36 2nzzA1 GLN 33 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2nzzA1 GLN 33 HE22 0.01 0.05 0.01 -0.04 7.69 7.71 2nzzA1 TYR 34 H 0.06 -0.08 -0.75 -0.55 8.29 6.97 2nzzA1 TYR 34 HA -0.02 0.11 0.45 -0.75 4.56 4.34 2nzzA1 TYR 34 HB2 -0.02 0.03 0.05 -0.04 3.06 3.08 2nzzA1 TYR 34 HB3 -0.03 -0.09 -0.01 -0.04 2.98 2.81 2nzzA1 TYR 34 HD2 -0.02 -0.05 -0.21 -0.04 7.15 6.83 2nzzA1 TYR 34 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.79 2nzzA1 GLU 35 H -0.50 0.61 -0.25 -0.55 8.60 7.91 2nzzA1 GLU 35 HA -0.29 0.09 0.52 -0.75 4.29 3.86 2nzzA1 GLU 35 HB2 -0.51 0.24 0.19 -0.04 2.09 1.96 2nzzA1 GLU 35 HB3 -0.21 -0.02 -0.04 -0.04 1.99 1.68 2nzzA1 GLU 35 HG2 -0.18 -0.05 0.10 -0.04 2.34 2.17 2nzzA1 GLU 35 HG3 -0.44 0.00 0.04 -0.04 2.34 1.89 2nzzA1 LEU 36 H -0.07 0.15 0.08 -0.55 8.37 7.99 2nzzA1 LEU 36 HA -0.03 -0.00 0.38 -0.75 4.35 3.94 2nzzA1 LEU 36 HB2 -0.03 -0.05 0.07 -0.04 1.64 1.59 2nzzA1 LEU 36 HB3 -0.06 -0.06 -0.41 -0.04 1.64 1.08 2nzzA1 LEU 36 HG -0.03 0.06 0.06 -0.04 1.64 1.69 2nzzA1 LEU 36 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.74 2nzzA1 LEU 36 HD23 -0.04 -0.05 -0.00 -0.04 0.89 0.75 2nzzA1 LEU 37 H -0.02 0.40 -1.20 -0.55 8.37 7.01 2nzzA1 LEU 37 HA 0.01 0.05 0.12 -0.75 4.35 3.78 2nzzA1 LEU 37 HB2 0.04 0.25 -0.07 -0.04 1.64 1.83 2nzzA1 LEU 37 HB3 0.04 -0.04 0.03 -0.04 1.64 1.63 2nzzA1 LEU 37 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 2nzzA1 LEU 37 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 2nzzA1 LEU 37 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86