============================================================================= 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 37.010 -0.973 -14.051 -99.200 -91.000 TRP6 6 1.020 37.299 -2.792 -15.506 -99.200 -91.000 PHE 7 1.000 37.138 2.658 -5.705 -99.200 -91.000 TRP 14 1.040 24.267 -2.028 -3.967 -99.200 -91.000 TRP6 14 1.020 23.488 -2.402 -1.784 -99.200 -91.000 PHE 19 1.000 24.555 6.211 1.970 -99.200 -91.000 HIS 30 0.900 12.070 7.078 -4.734 -99.200 -91.000 TYR 34 0.840 1.092 0.299 -11.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA28 ARG 1 HA 0.02 -0.06 0.14 -0.75 4.34 3.69 2nzzA28 ARG 1 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 2nzzA28 ARG 1 HB3 -0.00 0.01 0.14 -0.04 1.80 1.91 2nzzA28 ARG 1 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 2nzzA28 ARG 1 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 2nzzA28 ARG 1 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 2nzzA28 ARG 1 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2nzzA28 GLN 2 H 0.01 0.20 -0.03 -0.55 8.47 8.11 2nzzA28 GLN 2 HA -0.04 0.17 0.86 -0.75 4.36 4.60 2nzzA28 GLN 2 HB2 0.00 -0.01 0.20 -0.04 2.15 2.30 2nzzA28 GLN 2 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 2nzzA28 GLN 2 HG2 -0.01 0.15 -0.77 -0.04 2.40 1.73 2nzzA28 GLN 2 HG3 0.00 0.06 -0.13 -0.04 2.39 2.28 2nzzA28 GLN 2 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 2nzzA28 GLN 2 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 2nzzA28 ILE 3 H -0.03 0.25 -0.07 -0.55 8.25 7.85 2nzzA28 ILE 3 HA 0.01 0.34 0.81 -0.75 4.18 4.58 2nzzA28 ILE 3 HB -0.02 0.01 0.05 -0.04 1.89 1.89 2nzzA28 ILE 3 HG12 0.07 0.03 0.02 -0.04 1.49 1.57 2nzzA28 ILE 3 HG13 0.05 -0.12 -0.08 -0.04 1.21 1.01 2nzzA28 ILE 3 HG23 0.05 -0.04 0.24 -0.04 0.93 1.14 2nzzA28 ILE 3 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.78 2nzzA28 LYS 4 H -0.12 0.10 -0.34 -0.55 8.42 7.50 2nzzA28 LYS 4 HA -0.24 0.24 0.81 -0.75 4.32 4.37 2nzzA28 LYS 4 HB2 -0.26 0.06 0.11 -0.04 1.87 1.73 2nzzA28 LYS 4 HB3 -0.15 -0.02 -0.03 -0.04 1.79 1.55 2nzzA28 LYS 4 HG2 -0.25 -0.01 -0.19 -0.04 1.46 0.98 2nzzA28 LYS 4 HG3 -0.41 0.02 0.05 -0.04 1.46 1.07 2nzzA28 LYS 4 HD2 -0.13 0.00 -0.00 -0.04 1.69 1.52 2nzzA28 LYS 4 HD3 -0.11 0.04 -0.01 -0.04 1.68 1.56 2nzzA28 LYS 4 HE2 -0.18 -0.01 0.01 -0.04 2.99 2.76 2nzzA28 LYS 4 HE3 -0.09 0.02 0.00 -0.04 2.99 2.88 2nzzA28 ILE 5 H -0.16 0.20 -0.58 -0.55 8.25 7.16 2nzzA28 ILE 5 HA -0.60 0.25 0.61 -0.75 4.18 3.69 2nzzA28 ILE 5 HB 0.03 -0.00 0.02 -0.04 1.89 1.90 2nzzA28 ILE 5 HG12 -0.11 -0.28 -0.22 -0.04 1.49 0.84 2nzzA28 ILE 5 HG13 -0.01 0.13 0.04 -0.04 1.21 1.33 2nzzA28 ILE 5 HG23 0.13 0.01 0.09 -0.04 0.93 1.12 2nzzA28 ILE 5 HD13 -0.05 0.03 -0.05 -0.04 0.88 0.77 2nzzA28 TRP 6 H -0.45 0.18 -0.92 -0.55 7.97 6.23 2nzzA28 TRP 6 HA 0.04 0.10 0.29 -0.75 4.62 4.30 2nzzA28 TRP 6 HB2 0.12 -0.00 0.23 -0.04 3.23 3.54 2nzzA28 TRP 6 HB3 0.06 0.04 0.04 -0.04 3.23 3.32 2nzzA28 TRP 6 HD1 0.06 0.18 -0.16 -0.04 7.22 7.26 2nzzA28 TRP 6 HE1 0.03 0.01 -0.03 -0.04 10.20 10.16 2nzzA28 TRP 6 HE3 0.03 -0.02 -0.01 -0.04 7.59 7.55 2nzzA28 TRP 6 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 2nzzA28 TRP 6 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.10 2nzzA28 TRP 6 HH2 0.01 -0.01 0.00 -0.04 7.19 7.16 2nzzA28 PHE 7 H 0.55 0.60 0.42 -0.55 8.34 9.35 2nzzA28 PHE 7 HA 0.12 0.09 0.36 -0.75 4.62 4.44 2nzzA28 PHE 7 HB2 0.16 0.04 0.19 -0.04 3.15 3.50 2nzzA28 PHE 7 HB3 0.11 0.01 -0.04 -0.04 3.06 3.10 2nzzA28 PHE 7 HD2 0.07 -0.01 0.00 -0.04 7.28 7.30 2nzzA28 PHE 7 HE2 0.04 -0.00 0.01 -0.04 7.38 7.39 2nzzA28 PHE 7 HZ 0.04 0.00 0.01 -0.04 7.32 7.33 2nzzA28 GLN 8 H 0.14 -0.06 -1.29 -0.55 8.47 6.72 2nzzA28 GLN 8 HA 0.09 0.21 0.76 -0.75 4.36 4.67 2nzzA28 GLN 8 HB2 0.09 -0.01 -0.04 -0.04 2.15 2.15 2nzzA28 GLN 8 HB3 0.01 -0.24 0.05 -0.04 2.02 1.80 2nzzA28 GLN 8 HG2 0.06 -0.16 0.11 -0.04 2.40 2.38 2nzzA28 GLN 8 HG3 0.09 -0.06 0.10 -0.04 2.39 2.48 2nzzA28 GLN 8 HE21 0.13 -0.02 -0.07 -0.04 6.97 6.97 2nzzA28 GLN 8 HE22 0.07 0.00 -0.01 -0.04 7.69 7.71 2nzzA28 ASN 9 H 0.04 0.68 -0.42 -0.55 8.53 8.29 2nzzA28 ASN 9 HA -0.01 0.22 0.88 -0.75 4.76 5.09 2nzzA28 ASN 9 HB2 0.04 0.06 0.19 -0.04 2.88 3.12 2nzzA28 ASN 9 HB3 0.02 -0.02 0.18 -0.04 2.79 2.94 2nzzA28 ASN 9 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 2nzzA28 ASN 9 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.62 2nzzA28 ARG 10 H -0.01 0.13 0.01 -0.55 8.46 8.05 2nzzA28 ARG 10 HA -0.03 0.24 0.66 -0.75 4.34 4.45 2nzzA28 ARG 10 HB2 0.03 -0.26 -0.28 -0.04 1.90 1.35 2nzzA28 ARG 10 HB3 -0.02 0.14 -0.08 -0.04 1.80 1.80 2nzzA28 ARG 10 HG2 -0.00 0.14 -0.28 -0.04 1.67 1.48 2nzzA28 ARG 10 HG3 -0.01 -0.00 -1.12 -0.04 1.67 0.50 2nzzA28 ARG 10 HD2 0.08 0.11 -0.12 -0.04 3.22 3.26 2nzzA28 ARG 10 HD3 0.19 -0.19 -0.14 -0.04 3.22 3.05 2nzzA28 ARG 11 H 0.02 0.20 0.07 -0.55 8.46 8.21 2nzzA28 ARG 11 HA -0.51 0.06 0.47 -0.75 4.34 3.61 2nzzA28 ARG 11 HB2 -0.19 -0.01 -0.11 -0.04 1.90 1.54 2nzzA28 ARG 11 HB3 -0.23 0.25 0.29 -0.04 1.80 2.08 2nzzA28 ARG 11 HG2 -0.44 0.04 -0.10 -0.04 1.67 1.14 2nzzA28 ARG 11 HG3 -0.71 -0.04 0.08 -0.04 1.67 0.95 2nzzA28 ARG 11 HD2 -0.20 -0.02 0.02 -0.04 3.22 2.98 2nzzA28 ARG 11 HD3 -0.17 0.03 -0.01 -0.04 3.22 3.03 2nzzA28 MET 12 H -0.17 1.00 -0.07 -0.55 8.47 8.68 2nzzA28 MET 12 HA -0.29 0.11 0.45 -0.75 4.52 4.04 2nzzA28 MET 12 HB2 -0.09 0.10 0.09 -0.04 2.15 2.20 2nzzA28 MET 12 HB3 -0.08 0.01 0.13 -0.04 2.03 2.05 2nzzA28 MET 12 HG2 -0.11 0.00 0.07 -0.04 2.63 2.55 2nzzA28 MET 12 HG3 -0.19 -0.04 0.04 -0.04 2.56 2.33 2nzzA28 MET 12 HE3 -0.10 -0.01 0.02 -0.04 2.10 1.98 2nzzA28 LYS 13 H -0.01 -0.17 -1.09 -0.55 8.42 6.60 2nzzA28 LYS 13 HA 0.18 0.16 0.38 -0.75 4.32 4.29 2nzzA28 LYS 13 HB2 0.02 0.11 -0.42 -0.04 1.87 1.54 2nzzA28 LYS 13 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 2nzzA28 LYS 13 HG2 0.05 -0.01 0.07 -0.04 1.46 1.53 2nzzA28 LYS 13 HG3 0.09 -0.03 0.12 -0.04 1.46 1.60 2nzzA28 LYS 13 HD2 0.03 0.12 0.05 -0.04 1.69 1.85 2nzzA28 LYS 13 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2nzzA28 LYS 13 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2nzzA28 LYS 13 HE3 0.05 -0.03 0.02 -0.04 2.99 2.99 2nzzA28 TRP 14 H 0.58 0.43 -0.16 -0.55 7.97 8.27 2nzzA28 TRP 14 HA -0.05 0.22 0.64 -0.75 4.62 4.67 2nzzA28 TRP 14 HB2 -0.05 0.07 0.21 -0.04 3.23 3.43 2nzzA28 TRP 14 HB3 -0.04 -0.27 0.21 -0.04 3.23 3.09 2nzzA28 TRP 14 HD1 -0.04 0.02 0.11 -0.04 7.22 7.27 2nzzA28 TRP 14 HE1 -0.04 0.04 0.05 -0.04 10.20 10.21 2nzzA28 TRP 14 HE3 -0.07 -0.25 -0.38 -0.04 7.59 6.86 2nzzA28 TRP 14 HZ2 -0.04 0.02 0.01 -0.04 7.44 7.39 2nzzA28 TRP 14 HZ3 -0.06 0.03 -0.15 -0.04 7.13 6.91 2nzzA28 TRP 14 HH2 -0.04 0.03 -0.03 -0.04 7.19 7.11 2nzzA28 LYS 15 H 0.15 0.53 -0.72 -0.55 8.42 7.83 2nzzA28 LYS 15 HA -0.74 0.08 0.71 -0.75 4.32 3.62 2nzzA28 LYS 15 HB2 0.01 0.10 0.03 -0.04 1.87 1.97 2nzzA28 LYS 15 HB3 -0.23 0.02 0.17 -0.04 1.79 1.71 2nzzA28 LYS 15 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.19 2nzzA28 LYS 15 HG3 0.29 0.02 -0.14 -0.04 1.46 1.59 2nzzA28 LYS 15 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2nzzA28 LYS 15 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 2nzzA28 LYS 15 HE2 0.14 0.02 -0.02 -0.04 2.99 3.08 2nzzA28 LYS 15 HE3 0.23 0.02 -0.06 -0.04 2.99 3.14 2nzzA28 LYS 16 H -0.26 0.09 -0.65 -0.55 8.42 7.05 2nzzA28 LYS 16 HA -0.07 0.27 0.90 -0.75 4.32 4.67 2nzzA28 LYS 16 HB2 0.01 -0.02 0.01 -0.04 1.87 1.82 2nzzA28 LYS 16 HB3 0.02 0.05 -0.01 -0.04 1.79 1.82 2nzzA28 LYS 16 HG2 0.13 0.03 0.07 -0.04 1.46 1.65 2nzzA28 LYS 16 HG3 0.08 0.01 -0.11 -0.04 1.46 1.40 2nzzA28 LYS 16 HD2 0.11 0.01 -0.01 -0.04 1.69 1.76 2nzzA28 LYS 16 HD3 0.11 0.01 0.01 -0.04 1.68 1.77 2nzzA28 LYS 16 HE2 0.12 0.00 -0.00 -0.04 2.99 3.08 2nzzA28 LYS 16 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 2nzzA28 ARG 17 H -0.46 0.09 0.05 -0.55 8.46 7.59 2nzzA28 ARG 17 HA -0.14 0.31 0.94 -0.75 4.34 4.69 2nzzA28 ARG 17 HB2 -0.15 0.05 0.11 -0.04 1.90 1.86 2nzzA28 ARG 17 HB3 -0.13 0.03 0.01 -0.04 1.80 1.67 2nzzA28 ARG 17 HG2 -0.37 0.00 0.09 -0.04 1.67 1.35 2nzzA28 ARG 17 HG3 -0.74 -0.01 0.05 -0.04 1.67 0.93 2nzzA28 ARG 17 HD2 -0.23 -0.04 -0.14 -0.04 3.22 2.77 2nzzA28 ARG 17 HD3 -0.09 0.04 -0.00 -0.04 3.22 3.12 2nzzA28 VAL 18 H -0.76 0.04 -0.01 -0.55 8.24 6.96 2nzzA28 VAL 18 HA -0.44 0.10 0.42 -0.75 4.13 3.46 2nzzA28 VAL 18 HB -0.45 0.07 0.01 -0.04 2.12 1.70 2nzzA28 VAL 18 HG13 -1.18 0.05 0.11 -0.04 0.97 -0.10 2nzzA28 VAL 18 HG23 -1.13 0.01 -0.07 -0.04 0.95 -0.28 2nzzA28 PHE 19 H -0.94 0.16 -0.29 -0.55 8.34 6.72 2nzzA28 PHE 19 HA -0.07 0.04 0.22 -0.75 4.62 4.06 2nzzA28 PHE 19 HB2 -0.07 0.08 -0.18 -0.04 3.15 2.94 2nzzA28 PHE 19 HB3 -0.05 0.05 -0.02 -0.04 3.06 3.01 2nzzA28 PHE 19 HD2 -0.06 0.03 -0.05 -0.04 7.28 7.16 2nzzA28 PHE 19 HE2 -0.04 -0.00 0.05 -0.04 7.38 7.35 2nzzA28 PHE 19 HZ -0.03 -0.01 0.05 -0.04 7.32 7.29 2nzzA28 ASN 20 H -0.08 0.17 -1.15 -0.55 8.53 6.92 2nzzA28 ASN 20 HA 0.00 0.08 0.36 -0.75 4.76 4.45 2nzzA28 ASN 20 HB2 -0.06 -0.06 0.15 -0.04 2.88 2.87 2nzzA28 ASN 20 HB3 -0.07 -0.03 0.17 -0.04 2.79 2.82 2nzzA28 ASN 20 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.97 2nzzA28 ASN 20 HD22 -0.02 -0.00 0.00 -0.04 7.74 7.67 2nzzA28 ASP 21 H -0.08 0.32 0.11 -0.55 8.40 8.20 2nzzA28 ASP 21 HA -0.04 0.06 0.31 -0.75 4.63 4.20 2nzzA28 ASP 21 HB2 -0.04 0.12 0.19 -0.04 2.71 2.93 2nzzA28 ASP 21 HB3 0.08 -0.12 -0.02 -0.04 2.70 2.60 2nzzA28 ALA 22 H 0.00 0.48 -0.30 -0.55 8.40 8.04 2nzzA28 ALA 22 HA 0.09 -0.15 0.33 -0.75 4.34 3.86 2nzzA28 ALA 22 HB3 0.06 0.04 -0.03 -0.04 1.41 1.44 2nzzA28 ARG 23 H -0.01 0.48 -0.94 -0.55 8.46 7.44 2nzzA28 ARG 23 HA -0.01 0.07 0.66 -0.75 4.34 4.31 2nzzA28 ARG 23 HB2 0.00 0.17 0.23 -0.04 1.90 2.26 2nzzA28 ARG 23 HB3 -0.03 -0.02 0.30 -0.04 1.80 2.00 2nzzA28 ARG 23 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.62 2nzzA28 ARG 23 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.66 2nzzA28 ARG 23 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2nzzA28 ARG 23 HD3 0.01 0.08 -0.04 -0.04 3.22 3.23 2nzzA28 ASP 24 H -0.03 0.16 -0.60 -0.55 8.40 7.38 2nzzA28 ASP 24 HA -0.17 0.22 0.88 -0.75 4.63 4.81 2nzzA28 ASP 24 HB2 -0.97 0.13 0.14 -0.04 2.71 1.97 2nzzA28 ASP 24 HB3 -1.34 -0.11 0.05 -0.04 2.70 1.25 2nzzA28 ILE 25 H 0.50 -0.08 0.09 -0.55 8.25 8.22 2nzzA28 ILE 25 HA 0.10 0.25 0.74 -0.75 4.18 4.51 2nzzA28 ILE 25 HB 0.41 -0.19 0.01 -0.04 1.89 2.08 2nzzA28 ILE 25 HG12 0.07 -0.00 -0.04 -0.04 1.49 1.48 2nzzA28 ILE 25 HG13 0.05 0.36 0.07 -0.04 1.21 1.65 2nzzA28 ILE 25 HG23 0.05 -0.00 -0.09 -0.04 0.93 0.85 2nzzA28 ILE 25 HD13 0.05 -0.06 -0.27 -0.04 0.88 0.55 2nzzA28 ILE 26 H 0.15 -0.03 0.06 -0.55 8.25 7.88 2nzzA28 ILE 26 HA 0.03 0.28 0.65 -0.75 4.18 4.39 2nzzA28 ILE 26 HB -0.12 -0.16 0.10 -0.04 1.89 1.67 2nzzA28 ILE 26 HG12 0.01 -0.17 -0.77 -0.04 1.49 0.52 2nzzA28 ILE 26 HG13 -0.02 0.00 -0.08 -0.04 1.21 1.07 2nzzA28 ILE 26 HG23 -0.04 0.02 0.06 -0.04 0.93 0.93 2nzzA28 ILE 26 HD13 0.01 0.01 0.13 -0.04 0.88 0.99 2nzzA28 GLN 27 H 0.34 0.19 -0.02 -0.55 8.47 8.44 2nzzA28 GLN 27 HA 0.35 0.11 0.15 -0.75 4.36 4.22 2nzzA28 GLN 27 HB2 0.08 -0.01 -0.19 -0.04 2.15 1.99 2nzzA28 GLN 27 HB3 0.03 0.05 -0.18 -0.04 2.02 1.88 2nzzA28 GLN 27 HG2 0.00 0.04 0.13 -0.04 2.40 2.53 2nzzA28 GLN 27 HG3 0.03 0.00 0.05 -0.04 2.39 2.43 2nzzA28 GLN 27 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 2nzzA28 GLN 27 HE22 -0.12 -0.05 0.03 -0.04 7.69 7.51 2nzzA28 ARG 28 H -1.13 -0.22 -0.57 -0.55 8.46 5.98 2nzzA28 ARG 28 HA -0.13 0.08 0.44 -0.75 4.34 3.98 2nzzA28 ARG 28 HB2 -0.09 0.15 0.20 -0.04 1.90 2.12 2nzzA28 ARG 28 HB3 -0.16 0.25 0.02 -0.04 1.80 1.87 2nzzA28 ARG 28 HG2 -0.11 -0.11 0.04 -0.04 1.67 1.44 2nzzA28 ARG 28 HG3 -0.11 -0.05 -0.31 -0.04 1.67 1.17 2nzzA28 ARG 28 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 2nzzA28 ARG 28 HD3 -0.05 0.04 0.01 -0.04 3.22 3.18 2nzzA28 MET 29 H -0.24 0.28 0.07 -0.55 8.47 8.03 2nzzA28 MET 29 HA -0.12 0.09 0.28 -0.75 4.52 4.01 2nzzA28 MET 29 HB2 -0.08 0.06 -0.11 -0.04 2.15 1.98 2nzzA28 MET 29 HB3 -0.09 0.07 0.09 -0.04 2.03 2.07 2nzzA28 MET 29 HG2 -0.32 -0.28 0.04 -0.04 2.63 2.03 2nzzA28 MET 29 HG3 -0.10 0.05 -0.03 -0.04 2.56 2.44 2nzzA28 MET 29 HE3 -0.04 0.02 0.01 -0.04 2.10 2.04 2nzzA28 HIS 30 H -0.72 -0.39 -1.15 -0.55 8.41 5.60 2nzzA28 HIS 30 HA -0.03 0.03 0.37 -0.75 4.63 4.25 2nzzA28 HIS 30 HB2 -0.02 0.02 -0.00 -0.04 3.26 3.22 2nzzA28 HIS 30 HB3 -0.02 0.04 0.06 -0.04 3.20 3.25 2nzzA28 HIS 30 HD2 -0.02 0.18 -0.10 -0.04 6.97 6.99 2nzzA28 HIS 30 HE1 -0.01 0.06 0.15 -0.04 7.75 7.90 2nzzA28 LEU 31 H -0.04 1.03 0.00 -0.55 8.37 8.82 2nzzA28 LEU 31 HA 0.01 0.06 0.50 -0.75 4.35 4.16 2nzzA28 LEU 31 HB2 -0.02 0.09 0.07 -0.04 1.64 1.75 2nzzA28 LEU 31 HB3 -0.02 -0.11 0.08 -0.04 1.64 1.55 2nzzA28 LEU 31 HG 0.03 0.03 0.01 -0.04 1.64 1.67 2nzzA28 LEU 31 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 2nzzA28 LEU 31 HD23 0.02 -0.03 0.10 -0.04 0.89 0.94 2nzzA28 ARG 32 H -0.02 -0.14 0.20 -0.55 8.46 7.95 2nzzA28 ARG 32 HA -0.19 0.17 0.38 -0.75 4.34 3.94 2nzzA28 ARG 32 HB2 -0.12 0.38 -0.22 -0.04 1.90 1.90 2nzzA28 ARG 32 HB3 -0.05 -0.16 -0.05 -0.04 1.80 1.50 2nzzA28 ARG 32 HG2 -0.38 -0.01 0.03 -0.04 1.67 1.27 2nzzA28 ARG 32 HG3 -1.09 -0.06 0.16 -0.04 1.67 0.64 2nzzA28 ARG 32 HD2 -0.72 -0.04 0.07 -0.04 3.22 2.49 2nzzA28 ARG 32 HD3 -0.32 0.14 0.18 -0.04 3.22 3.18 2nzzA28 GLN 33 H 0.02 0.03 0.20 -0.55 8.47 8.18 2nzzA28 GLN 33 HA 0.06 0.03 0.40 -0.75 4.36 4.09 2nzzA28 GLN 33 HB2 0.06 0.04 -0.39 -0.04 2.15 1.82 2nzzA28 GLN 33 HB3 0.09 0.09 0.11 -0.04 2.02 2.26 2nzzA28 GLN 33 HG2 0.04 0.05 0.03 -0.04 2.40 2.48 2nzzA28 GLN 33 HG3 0.04 -0.00 0.11 -0.04 2.39 2.49 2nzzA28 GLN 33 HE21 0.01 0.00 -0.02 -0.04 6.97 6.93 2nzzA28 GLN 33 HE22 0.02 0.04 -0.00 -0.04 7.69 7.70 2nzzA28 TYR 34 H 0.20 -0.09 -1.50 -0.55 8.29 6.34 2nzzA28 TYR 34 HA 0.00 0.11 0.38 -0.75 4.56 4.30 2nzzA28 TYR 34 HB2 0.00 -0.09 -0.03 -0.04 3.06 2.91 2nzzA28 TYR 34 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 2nzzA28 TYR 34 HD2 0.00 0.04 0.01 -0.04 7.15 7.16 2nzzA28 TYR 34 HE2 0.00 -0.02 0.02 -0.04 6.85 6.82 2nzzA28 GLU 35 H 0.11 -0.14 -0.71 -0.55 8.60 7.32 2nzzA28 GLU 35 HA 0.06 0.13 0.43 -0.75 4.29 4.16 2nzzA28 GLU 35 HB2 0.05 -0.07 0.00 -0.04 2.09 2.03 2nzzA28 GLU 35 HB3 0.04 0.05 -0.09 -0.04 1.99 1.95 2nzzA28 GLU 35 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 2nzzA28 GLU 35 HG3 0.03 0.03 -0.01 -0.04 2.34 2.36 2nzzA28 LEU 36 H 0.02 0.14 0.07 -0.55 8.37 8.05 2nzzA28 LEU 36 HA 0.01 0.01 0.38 -0.75 4.35 4.00 2nzzA28 LEU 36 HB2 0.01 -0.05 0.00 -0.04 1.64 1.57 2nzzA28 LEU 36 HB3 0.02 0.18 -0.41 -0.04 1.64 1.38 2nzzA28 LEU 36 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 2nzzA28 LEU 36 HD13 0.01 0.05 -0.05 -0.04 0.93 0.90 2nzzA28 LEU 36 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 2nzzA28 LEU 37 H 0.01 0.59 -1.23 -0.55 8.37 7.20 2nzzA28 LEU 37 HA -0.02 0.03 0.11 -0.75 4.35 3.73 2nzzA28 LEU 37 HB2 -0.03 0.30 -0.06 -0.04 1.64 1.82 2nzzA28 LEU 37 HB3 -0.07 -0.05 0.03 -0.04 1.64 1.52 2nzzA28 LEU 37 HG -0.02 0.04 0.01 -0.04 1.64 1.62 2nzzA28 LEU 37 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.76 2nzzA28 LEU 37 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.80