============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 7 0.840 -13.742 47.101 -17.769 -99.200 -91.000 PHE 15 1.000 -1.584 41.337 -20.634 -99.200 -91.000 TRP 17 1.040 3.545 34.207 -18.181 -99.200 -91.000 TRP6 17 1.020 1.199 33.716 -18.319 -99.200 -91.000 HIS 26 0.900 -9.394 24.728 -7.035 -99.200 -91.000 PHE 35 1.000 -2.044 45.737 -20.407 -99.200 -91.000 HIS 50 0.900 3.295 20.135 -28.687 -99.200 -91.000 PHE 74 1.000 -6.329 33.876 -9.648 -99.200 -91.000 TYR 87 0.840 -0.437 31.924 -27.064 -99.200 -91.000 HIS 93 0.900 4.601 28.349 -18.329 -99.200 -91.000 TRP 95 1.040 -1.189 23.586 -17.252 -99.200 -91.000 TRP6 95 1.020 0.108 23.263 -15.262 -99.200 -91.000 PHE 96 1.000 5.165 20.190 -20.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3rA8 ILE 1 HA 0.04 -0.03 0.20 -0.75 4.18 3.63 1z3rA8 ILE 1 HB 0.03 0.09 0.10 -0.04 1.89 2.07 1z3rA8 ILE 1 HG12 0.02 0.00 0.01 -0.04 1.49 1.48 1z3rA8 ILE 1 HG13 0.02 -0.04 -0.04 -0.04 1.21 1.11 1z3rA8 ILE 1 HG23 0.03 -0.03 -0.05 -0.04 0.93 0.84 1z3rA8 ILE 1 HD13 0.02 0.00 0.06 -0.04 0.88 0.92 1z3rA8 SER 2 H 0.08 0.21 0.01 -0.55 8.46 8.22 1z3rA8 SER 2 HA 0.01 0.02 0.37 -0.75 4.49 4.14 1z3rA8 SER 2 HB2 0.04 -0.06 0.05 -0.04 3.95 3.94 1z3rA8 SER 2 HB3 0.10 0.05 0.10 -0.04 3.93 4.13 1z3rA8 LYS 3 H -0.02 0.24 0.23 -0.55 8.42 8.32 1z3rA8 LYS 3 HA -0.01 0.14 0.52 -0.75 4.32 4.22 1z3rA8 LYS 3 HB2 -0.03 -0.09 0.13 -0.04 1.87 1.84 1z3rA8 LYS 3 HB3 -0.02 0.22 0.12 -0.04 1.79 2.07 1z3rA8 LYS 3 HG2 0.02 0.10 0.08 -0.04 1.46 1.62 1z3rA8 LYS 3 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1z3rA8 LYS 3 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.67 1z3rA8 LYS 3 HD3 0.03 0.03 -0.00 -0.04 1.68 1.70 1z3rA8 LYS 3 HE2 0.04 -0.12 -0.79 -0.04 2.99 2.09 1z3rA8 LYS 3 HE3 0.06 0.03 -0.14 -0.04 2.99 2.89 1z3rA8 GLY 4 H -0.27 0.25 -1.16 -0.55 8.43 6.71 1z3rA8 GLY 4 HA2 -0.81 -0.07 0.22 -0.51 4.01 2.84 1z3rA8 GLY 4 HA3 -1.40 0.06 0.19 -0.51 4.01 2.34 1z3rA8 LEU 5 H -0.21 0.08 0.03 -0.55 8.37 7.73 1z3rA8 LEU 5 HA -0.09 0.16 0.46 -0.75 4.35 4.12 1z3rA8 LEU 5 HB2 -0.09 -0.07 0.07 -0.04 1.64 1.51 1z3rA8 LEU 5 HB3 -0.06 0.03 0.09 -0.04 1.64 1.67 1z3rA8 LEU 5 HG -0.06 0.06 0.09 -0.04 1.64 1.69 1z3rA8 LEU 5 HD13 -0.08 0.03 -0.04 -0.04 0.93 0.80 1z3rA8 LEU 5 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.83 1z3rA8 THR 6 H -0.21 -0.08 -0.39 -0.55 8.28 7.04 1z3rA8 THR 6 HA -0.01 0.16 0.56 -0.75 4.39 4.34 1z3rA8 THR 6 HB 0.04 0.01 0.00 -0.04 4.32 4.34 1z3rA8 THR 6 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.07 1z3rA8 TYR 7 H -0.11 0.23 -0.26 -0.55 8.29 7.60 1z3rA8 TYR 7 HA -0.00 -0.02 0.26 -0.75 4.56 4.04 1z3rA8 TYR 7 HB2 -0.01 0.15 -0.10 -0.04 3.06 3.06 1z3rA8 TYR 7 HB3 -0.01 0.02 -0.12 -0.04 2.98 2.82 1z3rA8 TYR 7 HD2 -0.00 0.06 -0.20 -0.04 7.15 6.97 1z3rA8 TYR 7 HE2 0.01 0.07 -0.02 -0.04 6.85 6.86 1z3rA8 THR 8 H 0.09 0.06 0.13 -0.55 8.28 8.01 1z3rA8 THR 8 HA 0.04 0.08 0.51 -0.75 4.39 4.27 1z3rA8 THR 8 HB 0.01 0.01 0.05 -0.04 4.32 4.35 1z3rA8 THR 8 HG23 0.02 0.05 0.04 -0.04 1.22 1.28 1z3rA8 MET 9 H 0.02 0.07 0.16 -0.55 8.47 8.17 1z3rA8 MET 9 HA 0.01 0.23 0.50 -0.75 4.52 4.50 1z3rA8 MET 9 HB2 0.01 -0.08 0.09 -0.04 2.15 2.13 1z3rA8 MET 9 HB3 0.01 0.09 0.06 -0.04 2.03 2.14 1z3rA8 MET 9 HG2 0.01 -0.05 0.11 -0.04 2.63 2.66 1z3rA8 MET 9 HG3 0.00 -0.02 0.04 -0.04 2.56 2.55 1z3rA8 MET 9 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1z3rA8 CYS 10 H -0.04 0.72 0.25 -0.55 8.50 8.88 1z3rA8 CYS 10 HA -0.11 0.04 0.51 -0.75 4.58 4.27 1z3rA8 CYS 10 HB2 -0.02 0.00 -0.11 -0.04 2.97 2.80 1z3rA8 CYS 10 HB3 -1.44 -0.06 -0.05 -0.04 2.97 1.38 1z3rA8 ASP 11 H 0.30 0.09 0.11 -0.55 8.40 8.35 1z3rA8 ASP 11 HA 0.10 0.09 0.52 -0.75 4.63 4.58 1z3rA8 ASP 11 HB2 0.10 0.09 0.15 -0.04 2.71 3.02 1z3rA8 ASP 11 HB3 0.18 -0.04 0.17 -0.04 2.70 2.97 1z3rA8 LYS 12 H 0.10 0.19 0.19 -0.55 8.42 8.35 1z3rA8 LYS 12 HA 0.20 0.14 0.36 -0.75 4.32 4.26 1z3rA8 LYS 12 HB2 0.07 -0.00 0.08 -0.04 1.87 1.97 1z3rA8 LYS 12 HB3 0.07 -0.05 0.04 -0.04 1.79 1.81 1z3rA8 LYS 12 HG2 0.04 0.05 0.05 -0.04 1.46 1.56 1z3rA8 LYS 12 HG3 0.05 0.03 0.09 -0.04 1.46 1.59 1z3rA8 LYS 12 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 1z3rA8 LYS 12 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 1z3rA8 LYS 12 HE2 0.02 -0.13 -0.54 -0.04 2.99 2.29 1z3rA8 LYS 12 HE3 -0.05 0.15 -0.16 -0.04 2.99 2.89 1z3rA8 ALA 13 H 0.12 -0.02 -0.41 -0.55 8.40 7.55 1z3rA8 ALA 13 HA 0.10 0.19 0.79 -0.75 4.34 4.66 1z3rA8 ALA 13 HB3 0.04 0.02 -0.00 -0.04 1.41 1.42 1z3rA8 LYS 14 H 0.07 0.09 -0.06 -0.55 8.42 7.97 1z3rA8 LYS 14 HA -0.11 0.16 0.38 -0.75 4.32 3.99 1z3rA8 LYS 14 HB2 -0.43 0.02 0.10 -0.04 1.87 1.52 1z3rA8 LYS 14 HB3 -0.57 -0.08 0.14 -0.04 1.79 1.23 1z3rA8 LYS 14 HG2 -0.08 -0.12 -0.00 -0.04 1.46 1.22 1z3rA8 LYS 14 HG3 -0.23 -0.01 0.01 -0.04 1.46 1.18 1z3rA8 LYS 14 HD2 -0.20 0.06 -0.07 -0.04 1.69 1.43 1z3rA8 LYS 14 HD3 -0.11 0.05 -0.09 -0.04 1.68 1.49 1z3rA8 LYS 14 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 1z3rA8 LYS 14 HE3 -0.08 0.04 -0.04 -0.04 2.99 2.88 1z3rA8 PHE 15 H 0.19 0.18 -0.69 -0.55 8.34 7.47 1z3rA8 PHE 15 HA 0.09 0.21 0.86 -0.75 4.62 5.02 1z3rA8 PHE 15 HB2 -0.13 0.03 -0.03 -0.04 3.15 2.98 1z3rA8 PHE 15 HB3 -0.23 -0.00 -0.08 -0.04 3.06 2.71 1z3rA8 PHE 15 HD2 0.01 0.07 -0.18 -0.04 7.28 7.13 1z3rA8 PHE 15 HE2 -0.18 0.00 -0.29 -0.04 7.38 6.87 1z3rA8 PHE 15 HZ -0.47 -0.04 -0.19 -0.04 7.32 6.57 1z3rA8 THR 16 H 0.16 0.65 0.36 -0.55 8.28 8.90 1z3rA8 THR 16 HA -0.06 0.08 0.49 -0.75 4.39 4.15 1z3rA8 THR 16 HB 0.08 0.06 -0.07 -0.04 4.32 4.35 1z3rA8 THR 16 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1z3rA8 TRP 17 H 0.10 0.16 0.08 -0.55 7.97 7.76 1z3rA8 TRP 17 HA 0.00 0.16 0.59 -0.75 4.62 4.62 1z3rA8 TRP 17 HB2 0.00 -0.00 0.13 -0.04 3.23 3.31 1z3rA8 TRP 17 HB3 -0.05 -0.03 -0.19 -0.04 3.23 2.92 1z3rA8 TRP 17 HD1 0.03 -0.02 0.05 -0.04 7.22 7.24 1z3rA8 TRP 17 HE1 0.03 0.44 -0.07 -0.04 10.20 10.55 1z3rA8 TRP 17 HE3 -0.09 0.18 -0.13 -0.04 7.59 7.51 1z3rA8 TRP 17 HZ2 -0.07 0.03 -0.39 -0.04 7.44 6.97 1z3rA8 TRP 17 HZ3 -0.16 -0.02 -0.22 -0.04 7.13 6.69 1z3rA8 TRP 17 HH2 -0.12 0.01 -0.42 -0.04 7.19 6.62 1z3rA8 LYS 18 H 0.24 0.45 0.37 -0.55 8.42 8.93 1z3rA8 LYS 18 HA 0.12 0.08 0.62 -0.75 4.32 4.38 1z3rA8 LYS 18 HB2 0.15 -0.03 -0.41 -0.04 1.87 1.53 1z3rA8 LYS 18 HB3 0.11 0.01 -0.20 -0.04 1.79 1.66 1z3rA8 LYS 18 HG2 0.08 -0.01 -0.05 -0.04 1.46 1.45 1z3rA8 LYS 18 HG3 0.11 -0.04 -0.25 -0.04 1.46 1.24 1z3rA8 LYS 18 HD2 0.08 -0.02 -0.11 -0.04 1.69 1.60 1z3rA8 LYS 18 HD3 0.07 -0.02 -0.09 -0.04 1.68 1.60 1z3rA8 LYS 18 HE2 0.10 0.06 -0.13 -0.04 2.99 2.98 1z3rA8 LYS 18 HE3 0.13 -0.05 -0.19 -0.04 2.99 2.83 1z3rA8 ARG 19 H 0.21 0.61 0.02 -0.55 8.46 8.75 1z3rA8 ARG 19 HA -0.01 0.11 0.59 -0.75 4.34 4.27 1z3rA8 ARG 19 HB2 0.07 0.02 -0.20 -0.04 1.90 1.74 1z3rA8 ARG 19 HB3 0.05 -0.16 0.05 -0.04 1.80 1.70 1z3rA8 ARG 19 HG2 -0.11 0.23 -0.10 -0.04 1.67 1.65 1z3rA8 ARG 19 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.60 1z3rA8 ARG 19 HD2 0.00 -0.01 -0.29 -0.04 3.22 2.88 1z3rA8 ARG 19 HD3 -0.02 0.01 -0.11 -0.04 3.22 3.06 1z3rA8 ALA 20 H -0.20 0.13 -0.01 -0.55 8.40 7.77 1z3rA8 ALA 20 HA -1.50 0.07 0.58 -0.75 4.34 2.74 1z3rA8 ALA 20 HB3 -0.96 0.01 0.06 -0.04 1.41 0.48 1z3rA8 PRO 21 HA -0.61 0.19 0.30 -0.51 4.44 3.81 1z3rA8 PRO 21 HB2 -0.38 -0.02 -0.00 -0.04 2.28 1.83 1z3rA8 PRO 21 HB3 -0.63 0.01 -0.08 -0.04 2.02 1.28 1z3rA8 PRO 21 HG2 -0.41 0.05 -0.02 -0.04 2.03 1.60 1z3rA8 PRO 21 HG3 -0.55 0.04 -0.07 -0.04 2.03 1.41 1z3rA8 PRO 21 HD2 -1.58 0.06 0.11 -0.04 3.68 2.23 1z3rA8 PRO 21 HD3 -2.52 0.11 0.14 -0.04 3.65 1.34 1z3rA8 THR 22 H -0.62 0.70 0.38 -0.55 8.28 8.19 1z3rA8 THR 22 HA -0.91 0.09 0.64 -0.75 4.39 3.46 1z3rA8 THR 22 HB -0.22 0.11 -0.09 -0.04 4.32 4.08 1z3rA8 THR 22 HG23 -0.17 0.05 -0.06 -0.04 1.22 1.00 1z3rA8 ASP 23 H -0.08 0.14 0.19 -0.55 8.40 8.10 1z3rA8 ASP 23 HA -0.13 0.27 0.74 -0.75 4.63 4.76 1z3rA8 ASP 23 HB2 0.43 0.05 0.14 -0.04 2.71 3.30 1z3rA8 ASP 23 HB3 0.11 0.02 0.10 -0.04 2.70 2.89 1z3rA8 SER 24 H -0.12 0.53 0.36 -0.55 8.46 8.68 1z3rA8 SER 24 HA -0.20 0.20 0.59 -0.75 4.49 4.33 1z3rA8 SER 24 HB2 -1.00 0.08 0.04 -0.04 3.95 3.03 1z3rA8 SER 24 HB3 -0.25 0.09 -0.04 -0.04 3.93 3.69 1z3rA8 GLY 25 H -0.05 0.04 -0.03 -0.55 8.43 7.84 1z3rA8 GLY 25 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 1z3rA8 GLY 25 HA3 -0.02 0.23 0.71 -0.51 4.01 4.43 1z3rA8 HIS 26 H -0.18 -0.01 -0.28 -0.55 8.41 7.40 1z3rA8 HIS 26 HA 0.02 0.22 0.63 -0.75 4.63 4.75 1z3rA8 HIS 26 HB2 0.02 -0.05 -0.08 -0.04 3.26 3.11 1z3rA8 HIS 26 HB3 0.02 0.08 0.08 -0.04 3.20 3.33 1z3rA8 HIS 26 HD2 0.02 0.03 -0.28 -0.04 6.97 6.70 1z3rA8 HIS 26 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 1z3rA8 ASP 27 H 0.07 -0.06 -0.32 -0.55 8.40 7.55 1z3rA8 ASP 27 HA 0.10 -0.02 0.26 -0.75 4.63 4.22 1z3rA8 ASP 27 HB2 0.07 0.17 0.23 -0.04 2.71 3.15 1z3rA8 ASP 27 HB3 0.08 0.07 0.24 -0.04 2.70 3.05 1z3rA8 THR 28 H 0.05 -0.17 -0.03 -0.55 8.28 7.58 1z3rA8 THR 28 HA 0.06 0.23 0.77 -0.75 4.39 4.70 1z3rA8 THR 28 HB 0.04 0.11 0.00 -0.04 4.32 4.43 1z3rA8 THR 28 HG23 0.11 0.05 -0.24 -0.04 1.22 1.10 1z3rA8 VAL 29 H -0.06 0.90 0.35 -0.55 8.24 8.88 1z3rA8 VAL 29 HA -0.41 0.22 0.84 -0.75 4.13 4.03 1z3rA8 VAL 29 HB -0.25 -0.03 0.03 -0.04 2.12 1.83 1z3rA8 VAL 29 HG13 -1.17 0.01 -0.22 -0.04 0.97 -0.46 1z3rA8 VAL 29 HG23 0.08 0.00 -0.20 -0.04 0.95 0.79 1z3rA8 VAL 30 H -0.36 0.72 0.37 -0.55 8.24 8.42 1z3rA8 VAL 30 HA -0.27 0.26 1.04 -0.75 4.13 4.41 1z3rA8 VAL 30 HB 0.11 0.05 0.03 -0.04 2.12 2.26 1z3rA8 VAL 30 HG13 0.04 -0.03 -0.05 -0.04 0.97 0.90 1z3rA8 VAL 30 HG23 -0.11 -0.02 -0.15 -0.04 0.95 0.62 1z3rA8 MET 31 H -0.41 0.63 0.36 -0.55 8.47 8.50 1z3rA8 MET 31 HA -0.17 0.21 0.43 -0.75 4.52 4.23 1z3rA8 MET 31 HB2 -0.12 0.08 0.03 -0.04 2.15 2.11 1z3rA8 MET 31 HB3 -0.34 -0.05 -0.29 -0.04 2.03 1.31 1z3rA8 MET 31 HG2 -0.18 -0.04 -0.11 -0.04 2.63 2.26 1z3rA8 MET 31 HG3 0.11 0.02 -0.31 -0.04 2.56 2.34 1z3rA8 MET 31 HE3 -0.23 -0.01 -0.31 -0.04 2.10 1.51 1z3rA8 GLU 32 H 0.14 0.78 0.31 -0.55 8.60 9.29 1z3rA8 GLU 32 HA 0.11 0.36 1.02 -0.75 4.29 5.02 1z3rA8 GLU 32 HB2 0.27 -0.01 -0.38 -0.04 2.09 1.93 1z3rA8 GLU 32 HB3 0.17 -0.14 -0.08 -0.04 1.99 1.89 1z3rA8 GLU 32 HG2 0.18 0.08 -0.10 -0.04 2.34 2.45 1z3rA8 GLU 32 HG3 0.35 -0.01 -0.12 -0.04 2.34 2.52 1z3rA8 VAL 33 H 0.12 0.77 0.37 -0.55 8.24 8.95 1z3rA8 VAL 33 HA 0.14 -0.03 1.14 -0.75 4.13 4.63 1z3rA8 VAL 33 HB 0.14 0.09 0.04 -0.04 2.12 2.34 1z3rA8 VAL 33 HG13 -0.35 -0.02 -0.30 -0.04 0.97 0.26 1z3rA8 VAL 33 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 1z3rA8 ALA 34 H 0.15 0.70 0.39 -0.55 8.40 9.09 1z3rA8 ALA 34 HA 0.15 0.17 0.72 -0.75 4.34 4.62 1z3rA8 ALA 34 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1z3rA8 PHE 35 H 0.13 0.26 0.12 -0.55 8.34 8.30 1z3rA8 PHE 35 HA -0.29 0.20 0.92 -0.75 4.62 4.70 1z3rA8 PHE 35 HB2 -0.23 -0.01 -0.29 -0.04 3.15 2.59 1z3rA8 PHE 35 HB3 -0.13 0.06 0.00 -0.04 3.06 2.94 1z3rA8 PHE 35 HD2 -1.07 0.13 -0.27 -0.04 7.28 6.03 1z3rA8 PHE 35 HE2 -0.42 0.19 -0.15 -0.04 7.38 6.96 1z3rA8 PHE 35 HZ -0.21 -0.25 0.09 -0.04 7.32 6.91 1z3rA8 SER 36 H -0.55 0.81 0.33 -0.55 8.46 8.50 1z3rA8 SER 36 HA -0.28 0.11 0.53 -0.75 4.49 4.10 1z3rA8 SER 36 HB2 -0.32 -0.02 0.14 -0.04 3.95 3.70 1z3rA8 SER 36 HB3 -0.22 -0.04 0.14 -0.04 3.93 3.77 1z3rA8 GLY 37 H -2.26 -0.00 -0.24 -0.55 8.43 5.39 1z3rA8 GLY 37 HA2 -0.40 0.12 0.65 -0.51 4.01 3.87 1z3rA8 GLY 37 HA3 -0.81 -0.11 0.33 -0.51 4.01 2.91 1z3rA8 THR 38 H -0.00 0.00 0.09 -0.55 8.28 7.82 1z3rA8 THR 38 HA -0.02 0.02 0.27 -0.75 4.39 3.91 1z3rA8 THR 38 HB 0.05 0.13 -0.17 -0.04 4.32 4.29 1z3rA8 THR 38 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.17 1z3rA8 LYS 39 H -0.01 0.17 0.13 -0.55 8.42 8.16 1z3rA8 LYS 39 HA 0.01 0.14 0.69 -0.75 4.32 4.41 1z3rA8 LYS 39 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 1z3rA8 LYS 39 HB3 -0.00 -0.19 -0.07 -0.04 1.79 1.49 1z3rA8 LYS 39 HG2 0.01 0.03 -0.24 -0.04 1.46 1.23 1z3rA8 LYS 39 HG3 0.02 -0.00 -0.19 -0.04 1.46 1.25 1z3rA8 LYS 39 HD2 0.08 -0.10 -0.37 -0.04 1.69 1.26 1z3rA8 LYS 39 HD3 0.16 0.22 -0.30 -0.04 1.68 1.73 1z3rA8 LYS 39 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 1z3rA8 LYS 39 HE3 0.19 -0.15 -0.07 -0.04 2.99 2.92 1z3rA8 PRO 40 HA -0.09 0.18 0.53 -0.51 4.44 4.55 1z3rA8 PRO 40 HB2 -0.69 0.07 0.03 -0.04 2.28 1.65 1z3rA8 PRO 40 HB3 -0.28 -0.08 0.14 -0.04 2.02 1.77 1z3rA8 PRO 40 HG2 -0.81 0.01 -0.05 -0.04 2.03 1.14 1z3rA8 PRO 40 HG3 -0.84 -0.01 0.06 -0.04 2.03 1.20 1z3rA8 PRO 40 HD2 -0.21 0.09 0.26 -0.04 3.68 3.78 1z3rA8 PRO 40 HD3 -0.19 0.06 0.27 -0.04 3.65 3.74 1z3rA8 CYS 41 H -0.04 0.59 0.34 -0.55 8.50 8.85 1z3rA8 CYS 41 HA -0.04 0.08 0.14 -0.75 4.58 4.01 1z3rA8 CYS 41 HB2 -0.09 0.08 -0.12 -0.04 2.97 2.80 1z3rA8 CYS 41 HB3 -0.04 0.12 -0.00 -0.04 2.97 3.00 1z3rA8 ARG 42 H 0.04 0.80 0.08 -0.55 8.46 8.83 1z3rA8 ARG 42 HA 0.06 0.18 0.82 -0.75 4.34 4.65 1z3rA8 ARG 42 HB2 0.09 0.05 -0.14 -0.04 1.90 1.85 1z3rA8 ARG 42 HB3 0.03 -0.12 -0.22 -0.04 1.80 1.46 1z3rA8 ARG 42 HG2 -0.00 0.07 -0.17 -0.04 1.67 1.52 1z3rA8 ARG 42 HG3 0.01 0.07 -0.12 -0.04 1.67 1.59 1z3rA8 ARG 42 HD2 0.00 -0.11 -0.12 -0.04 3.22 2.94 1z3rA8 ARG 42 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 1z3rA8 ILE 43 H -0.00 0.72 0.15 -0.55 8.25 8.56 1z3rA8 ILE 43 HA 0.03 0.03 0.26 -0.75 4.18 3.74 1z3rA8 ILE 43 HB -0.07 0.03 -0.06 -0.04 1.89 1.74 1z3rA8 ILE 43 HG12 0.08 -0.00 -0.25 -0.04 1.49 1.28 1z3rA8 ILE 43 HG13 0.01 -0.06 -0.35 -0.04 1.21 0.77 1z3rA8 ILE 43 HG23 -0.38 -0.00 -0.27 -0.04 0.93 0.24 1z3rA8 ILE 43 HD13 0.00 0.00 -0.29 -0.04 0.88 0.56 1z3rA8 PRO 44 HA -0.03 0.13 0.42 -0.51 4.44 4.45 1z3rA8 PRO 44 HB2 -0.02 0.01 0.15 -0.04 2.28 2.38 1z3rA8 PRO 44 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1z3rA8 PRO 44 HG2 -0.01 -0.09 -0.03 -0.04 2.03 1.86 1z3rA8 PRO 44 HG3 0.12 0.19 -0.13 -0.04 2.03 2.17 1z3rA8 PRO 44 HD2 0.02 0.03 -0.00 -0.04 3.68 3.69 1z3rA8 PRO 44 HD3 0.05 0.15 0.26 -0.04 3.65 4.06 1z3rA8 VAL 45 H -0.05 0.48 0.31 -0.55 8.24 8.43 1z3rA8 VAL 45 HA -0.04 0.21 0.60 -0.75 4.13 4.14 1z3rA8 VAL 45 HB -0.06 0.17 0.06 -0.04 2.12 2.25 1z3rA8 VAL 45 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 1z3rA8 VAL 45 HG23 -0.10 -0.02 -0.11 -0.04 0.95 0.67 1z3rA8 ARG 46 H 0.06 0.49 0.31 -0.55 8.46 8.76 1z3rA8 ARG 46 HA 0.02 0.03 0.46 -0.75 4.34 4.10 1z3rA8 ARG 46 HB2 0.00 -0.05 0.03 -0.04 1.90 1.84 1z3rA8 ARG 46 HB3 -0.03 0.15 -0.00 -0.04 1.80 1.88 1z3rA8 ARG 46 HG2 -0.05 0.01 -0.19 -0.04 1.67 1.40 1z3rA8 ARG 46 HG3 0.03 -0.04 -0.26 -0.04 1.67 1.36 1z3rA8 ARG 46 HD2 -0.26 0.04 -0.16 -0.04 3.22 2.79 1z3rA8 ARG 46 HD3 -0.16 -0.00 -0.13 -0.04 3.22 2.88 1z3rA8 ALA 47 H 0.06 0.09 0.24 -0.55 8.40 8.25 1z3rA8 ALA 47 HA 0.18 0.25 0.71 -0.75 4.34 4.73 1z3rA8 ALA 47 HB3 0.09 0.00 -0.10 -0.04 1.41 1.36 1z3rA8 VAL 48 H 0.18 0.71 0.08 -0.55 8.24 8.66 1z3rA8 VAL 48 HA 0.07 0.35 1.03 -0.75 4.13 4.84 1z3rA8 VAL 48 HB 0.06 0.14 0.03 -0.04 2.12 2.31 1z3rA8 VAL 48 HG13 0.05 0.07 -0.36 -0.04 0.97 0.70 1z3rA8 VAL 48 HG23 0.22 0.02 0.01 -0.04 0.95 1.16 1z3rA8 ALA 49 H 0.06 0.26 0.18 -0.55 8.40 8.35 1z3rA8 ALA 49 HA 0.09 0.12 0.56 -0.75 4.34 4.36 1z3rA8 ALA 49 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 1z3rA8 HIS 50 H 0.16 0.67 0.30 -0.55 8.41 8.99 1z3rA8 HIS 50 HA 0.03 -0.04 0.36 -0.75 4.63 4.23 1z3rA8 HIS 50 HB2 0.03 0.04 0.13 -0.04 3.26 3.41 1z3rA8 HIS 50 HB3 0.03 -0.01 0.25 -0.04 3.20 3.43 1z3rA8 HIS 50 HD2 0.02 0.03 -0.25 -0.04 6.97 6.72 1z3rA8 HIS 50 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 1z3rA8 GLY 51 H -0.05 0.13 0.24 -0.55 8.43 8.21 1z3rA8 GLY 51 HA2 0.02 -0.02 0.35 -0.51 4.01 3.84 1z3rA8 GLY 51 HA3 0.07 0.17 0.70 -0.51 4.01 4.44 1z3rA8 ALA 52 H 0.03 0.65 0.04 -0.55 8.40 8.57 1z3rA8 ALA 52 HA 0.01 0.14 0.78 -0.75 4.34 4.52 1z3rA8 ALA 52 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1z3rA8 PRO 53 HA 0.04 0.09 0.33 -0.51 4.44 4.39 1z3rA8 PRO 53 HB2 -0.00 0.04 -0.07 -0.04 2.28 2.20 1z3rA8 PRO 53 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 1z3rA8 PRO 53 HG2 0.00 0.06 0.00 -0.04 2.03 2.05 1z3rA8 PRO 53 HG3 -0.00 0.01 0.00 -0.04 2.03 2.00 1z3rA8 PRO 53 HD2 0.00 0.12 0.10 -0.04 3.68 3.85 1z3rA8 PRO 53 HD3 -0.01 0.11 -0.19 -0.04 3.65 3.52 1z3rA8 ASP 54 H -0.00 0.03 -0.53 -0.55 8.40 7.35 1z3rA8 ASP 54 HA -0.03 0.10 0.38 -0.75 4.63 4.32 1z3rA8 ASP 54 HB2 -0.00 0.03 -0.08 -0.04 2.71 2.61 1z3rA8 ASP 54 HB3 -0.01 0.01 0.04 -0.04 2.70 2.70 1z3rA8 VAL 55 H 0.01 0.35 -0.15 -0.55 8.24 7.89 1z3rA8 VAL 55 HA -0.00 0.11 0.67 -0.75 4.13 4.16 1z3rA8 VAL 55 HB 0.02 0.00 0.14 -0.04 2.12 2.23 1z3rA8 VAL 55 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1z3rA8 VAL 55 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 1z3rA8 ASP 56 H -0.00 0.18 0.19 -0.55 8.40 8.21 1z3rA8 ASP 56 HA 0.03 0.19 0.78 -0.75 4.63 4.87 1z3rA8 ASP 56 HB2 -0.01 0.06 0.17 -0.04 2.71 2.90 1z3rA8 ASP 56 HB3 -0.00 0.04 0.21 -0.04 2.70 2.91 1z3rA8 VAL 57 H 0.05 0.78 0.44 -0.55 8.24 8.96 1z3rA8 VAL 57 HA 0.03 0.16 0.75 -0.75 4.13 4.32 1z3rA8 VAL 57 HB 0.04 -0.01 0.17 -0.04 2.12 2.28 1z3rA8 VAL 57 HG13 0.04 0.04 -0.02 -0.04 0.97 0.98 1z3rA8 VAL 57 HG23 0.07 0.02 -0.18 -0.04 0.95 0.82 1z3rA8 ALA 58 H 0.03 -0.04 0.01 -0.55 8.40 7.86 1z3rA8 ALA 58 HA 0.03 0.12 0.41 -0.75 4.34 4.15 1z3rA8 ALA 58 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.35 1z3rA8 MET 59 H 0.02 0.71 0.35 -0.55 8.47 9.00 1z3rA8 MET 59 HA 0.01 0.12 0.86 -0.75 4.52 4.76 1z3rA8 MET 59 HB2 0.02 0.00 0.23 -0.04 2.15 2.37 1z3rA8 MET 59 HB3 0.01 0.01 0.07 -0.04 2.03 2.08 1z3rA8 MET 59 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.56 1z3rA8 MET 59 HG3 0.02 0.12 -0.14 -0.04 2.56 2.52 1z3rA8 MET 59 HE3 0.03 0.01 -0.11 -0.04 2.10 2.00 1z3rA8 LEU 60 H -0.00 0.22 0.03 -0.55 8.37 8.07 1z3rA8 LEU 60 HA -0.02 -0.05 0.62 -0.75 4.35 4.14 1z3rA8 LEU 60 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.66 1z3rA8 LEU 60 HB3 -0.03 0.25 0.11 -0.04 1.64 1.94 1z3rA8 LEU 60 HG -0.02 -0.11 -0.08 -0.04 1.64 1.38 1z3rA8 LEU 60 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1z3rA8 LEU 60 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1z3rA8 ILE 61 H -0.01 0.46 0.43 -0.55 8.25 8.57 1z3rA8 ILE 61 HA 0.01 0.11 0.66 -0.75 4.18 4.20 1z3rA8 ILE 61 HB 0.03 -0.06 -0.14 -0.04 1.89 1.68 1z3rA8 ILE 61 HG12 0.02 -0.07 -0.13 -0.04 1.49 1.27 1z3rA8 ILE 61 HG13 0.05 -0.04 -0.16 -0.04 1.21 1.01 1z3rA8 ILE 61 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 1z3rA8 ILE 61 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 1z3rA8 THR 62 H -0.01 0.32 0.24 -0.55 8.28 8.28 1z3rA8 THR 62 HA 0.03 0.16 0.80 -0.75 4.39 4.63 1z3rA8 THR 62 HB 0.06 -0.11 0.09 -0.04 4.32 4.32 1z3rA8 THR 62 HG23 -0.03 0.03 0.02 -0.04 1.22 1.19 1z3rA8 PRO 63 HA -0.01 0.06 0.34 -0.51 4.44 4.32 1z3rA8 PRO 63 HB2 -0.00 0.09 -0.04 -0.04 2.28 2.29 1z3rA8 PRO 63 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 1z3rA8 PRO 63 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1z3rA8 PRO 63 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1z3rA8 PRO 63 HD2 0.04 0.09 0.16 -0.04 3.68 3.93 1z3rA8 PRO 63 HD3 0.03 0.13 0.20 -0.04 3.65 3.96 1z3rA8 ASN 64 H -0.02 0.04 0.14 -0.55 8.53 8.14 1z3rA8 ASN 64 HA -0.02 0.05 0.43 -0.75 4.76 4.47 1z3rA8 ASN 64 HB2 -0.03 -0.05 0.16 -0.04 2.88 2.92 1z3rA8 ASN 64 HB3 -0.04 -0.01 0.17 -0.04 2.79 2.87 1z3rA8 ASN 64 HD21 -0.07 0.39 -0.31 -0.04 7.03 6.99 1z3rA8 ASN 64 HD22 -0.06 0.21 -0.35 -0.04 7.74 7.49 1z3rA8 PRO 65 HA -0.00 0.10 0.31 -0.51 4.44 4.33 1z3rA8 PRO 65 HB2 -0.04 -0.05 -0.06 -0.04 2.28 2.08 1z3rA8 PRO 65 HB3 -0.05 0.09 0.09 -0.04 2.02 2.10 1z3rA8 PRO 65 HG2 -0.04 0.06 0.17 -0.04 2.03 2.18 1z3rA8 PRO 65 HG3 -0.05 -0.01 0.06 -0.04 2.03 1.98 1z3rA8 PRO 65 HD2 -0.03 0.06 0.23 -0.04 3.68 3.91 1z3rA8 PRO 65 HD3 -0.03 0.19 0.23 -0.04 3.65 3.99 1z3rA8 THR 66 H 0.04 0.20 0.25 -0.55 8.28 8.22 1z3rA8 THR 66 HA 0.06 0.14 1.03 -0.75 4.39 4.86 1z3rA8 THR 66 HB 0.21 0.03 0.04 -0.04 4.32 4.55 1z3rA8 THR 66 HG23 0.07 0.01 -0.36 -0.04 1.22 0.89 1z3rA8 MET 67 H 0.04 0.78 0.34 -0.55 8.47 9.07 1z3rA8 MET 67 HA 0.08 0.01 0.91 -0.75 4.52 4.76 1z3rA8 MET 67 HB2 0.01 -0.04 -0.06 -0.04 2.15 2.02 1z3rA8 MET 67 HB3 -0.01 0.07 -0.00 -0.04 2.03 2.05 1z3rA8 MET 67 HG2 0.13 -0.01 0.04 -0.04 2.63 2.75 1z3rA8 MET 67 HG3 0.21 -0.06 -0.12 -0.04 2.56 2.55 1z3rA8 MET 67 HE3 0.10 0.03 -0.02 -0.04 2.10 2.18 1z3rA8 GLU 68 H 0.07 0.40 0.22 -0.55 8.60 8.74 1z3rA8 GLU 68 HA 0.02 0.07 0.84 -0.75 4.29 4.47 1z3rA8 GLU 68 HB2 0.06 0.12 -0.40 -0.04 2.09 1.84 1z3rA8 GLU 68 HB3 0.06 -0.18 0.01 -0.04 1.99 1.83 1z3rA8 GLU 68 HG2 0.14 0.04 -0.24 -0.04 2.34 2.24 1z3rA8 GLU 68 HG3 0.10 -0.07 -0.63 -0.04 2.34 1.70 1z3rA8 ASN 69 H 0.02 0.11 0.14 -0.55 8.53 8.25 1z3rA8 ASN 69 HA 0.02 0.22 0.78 -0.75 4.76 5.03 1z3rA8 ASN 69 HB2 0.00 0.03 0.13 -0.04 2.88 3.01 1z3rA8 ASN 69 HB3 0.00 0.05 0.09 -0.04 2.79 2.89 1z3rA8 ASN 69 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 1z3rA8 ASN 69 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.65 1z3rA8 ASN 70 H 0.04 -0.02 -0.12 -0.55 8.53 7.88 1z3rA8 ASN 70 HA 0.02 0.19 0.74 -0.75 4.76 4.96 1z3rA8 ASN 70 HB2 0.03 0.03 0.15 -0.04 2.88 3.05 1z3rA8 ASN 70 HB3 0.02 -0.00 -0.12 -0.04 2.79 2.65 1z3rA8 ASN 70 HD21 0.03 -0.10 -0.00 -0.04 7.03 6.92 1z3rA8 ASN 70 HD22 0.07 -0.01 0.01 -0.04 7.74 7.76 1z3rA8 GLY 71 H 0.04 0.23 -0.18 -0.55 8.43 7.98 1z3rA8 GLY 71 HA2 0.04 0.05 0.26 -0.51 4.01 3.84 1z3rA8 GLY 71 HA3 0.05 0.19 0.74 -0.51 4.01 4.47 1z3rA8 GLY 72 H 0.07 0.13 0.11 -0.55 8.43 8.19 1z3rA8 GLY 72 HA2 0.09 0.11 0.38 -0.51 4.01 4.07 1z3rA8 GLY 72 HA3 0.08 -0.05 0.53 -0.51 4.01 4.06 1z3rA8 GLY 73 H 0.09 0.72 0.42 -0.55 8.43 9.12 1z3rA8 GLY 73 HA2 0.10 -0.04 0.35 -0.51 4.01 3.91 1z3rA8 GLY 73 HA3 0.13 0.29 0.60 -0.51 4.01 4.52 1z3rA8 PHE 74 H 0.19 0.07 -0.22 -0.55 8.34 7.83 1z3rA8 PHE 74 HA 0.03 0.21 0.92 -0.75 4.62 5.02 1z3rA8 PHE 74 HB2 0.02 0.02 -0.01 -0.04 3.15 3.14 1z3rA8 PHE 74 HB3 0.02 -0.04 0.02 -0.04 3.06 3.02 1z3rA8 PHE 74 HD2 0.00 -0.02 -0.12 -0.04 7.28 7.10 1z3rA8 PHE 74 HE2 -0.02 -0.04 -0.12 -0.04 7.38 7.16 1z3rA8 PHE 74 HZ -0.03 -0.05 -0.06 -0.04 7.32 7.13 1z3rA8 ILE 75 H -1.27 0.60 0.39 -0.55 8.25 7.41 1z3rA8 ILE 75 HA -0.33 0.13 0.75 -0.75 4.18 3.98 1z3rA8 ILE 75 HB -0.29 -0.02 -0.05 -0.04 1.89 1.49 1z3rA8 ILE 75 HG12 -0.12 0.10 -0.31 -0.04 1.49 1.12 1z3rA8 ILE 75 HG13 -0.15 -0.02 -0.60 -0.04 1.21 0.40 1z3rA8 ILE 75 HG23 -0.14 0.00 -0.20 -0.04 0.93 0.55 1z3rA8 ILE 75 HD13 -0.08 -0.01 -0.21 -0.04 0.88 0.53 1z3rA8 GLU 76 H -0.21 0.26 0.20 -0.55 8.60 8.31 1z3rA8 GLU 76 HA -0.21 0.33 0.73 -0.75 4.29 4.38 1z3rA8 GLU 76 HB2 0.03 0.04 -0.02 -0.04 2.09 2.10 1z3rA8 GLU 76 HB3 0.03 -0.05 0.05 -0.04 1.99 1.97 1z3rA8 GLU 76 HG2 0.02 0.00 -0.18 -0.04 2.34 2.15 1z3rA8 GLU 76 HG3 -0.02 0.03 -0.16 -0.04 2.34 2.14 1z3rA8 MET 77 H -0.11 0.74 0.31 -0.55 8.47 8.86 1z3rA8 MET 77 HA -0.02 0.06 0.82 -0.75 4.52 4.62 1z3rA8 MET 77 HB2 -0.02 0.01 -0.19 -0.04 2.15 1.91 1z3rA8 MET 77 HB3 -0.05 0.02 -0.20 -0.04 2.03 1.76 1z3rA8 MET 77 HG2 -0.11 0.02 -0.16 -0.04 2.63 2.33 1z3rA8 MET 77 HG3 -0.08 -0.02 -0.17 -0.04 2.56 2.25 1z3rA8 MET 77 HE3 -0.02 0.01 -0.21 -0.04 2.10 1.84 1z3rA8 GLN 78 H 0.01 0.74 0.29 -0.55 8.47 8.97 1z3rA8 GLN 78 HA 0.05 0.06 0.93 -0.75 4.36 4.64 1z3rA8 GLN 78 HB2 0.04 -0.06 -0.02 -0.04 2.15 2.07 1z3rA8 GLN 78 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 1z3rA8 GLN 78 HG2 0.05 0.03 0.04 -0.04 2.40 2.48 1z3rA8 GLN 78 HG3 0.07 0.11 0.28 -0.04 2.39 2.82 1z3rA8 GLN 78 HE21 0.07 0.62 0.09 -0.04 6.97 7.71 1z3rA8 GLN 78 HE22 0.06 -0.07 0.01 -0.04 7.69 7.64 1z3rA8 LEU 79 H 0.09 0.26 0.17 -0.55 8.37 8.35 1z3rA8 LEU 79 HA 0.07 0.26 0.77 -0.75 4.35 4.70 1z3rA8 LEU 79 HB2 0.20 -0.06 -0.17 -0.04 1.64 1.57 1z3rA8 LEU 79 HB3 0.14 0.14 -0.16 -0.04 1.64 1.73 1z3rA8 LEU 79 HG 0.08 0.09 -0.33 -0.04 1.64 1.45 1z3rA8 LEU 79 HD13 0.04 -0.03 -0.43 -0.04 0.93 0.47 1z3rA8 LEU 79 HD23 0.19 -0.01 -0.20 -0.04 0.89 0.82 1z3rA8 PRO 80 HA 0.04 0.10 0.49 -0.51 4.44 4.56 1z3rA8 PRO 80 HB2 0.04 0.05 -0.06 -0.04 2.28 2.26 1z3rA8 PRO 80 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1z3rA8 PRO 80 HG2 0.05 -0.02 0.04 -0.04 2.03 2.06 1z3rA8 PRO 80 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1z3rA8 PRO 80 HD2 0.07 0.04 0.09 -0.04 3.68 3.85 1z3rA8 PRO 80 HD3 0.06 0.25 0.21 -0.04 3.65 4.13 1z3rA8 PRO 81 HA 0.00 0.06 0.16 -0.51 4.44 4.16 1z3rA8 PRO 81 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.25 1z3rA8 PRO 81 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 1z3rA8 PRO 81 HG2 0.02 0.04 0.03 -0.04 2.03 2.08 1z3rA8 PRO 81 HG3 0.03 -0.05 -0.21 -0.04 2.03 1.76 1z3rA8 PRO 81 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 1z3rA8 PRO 81 HD3 0.04 0.29 0.20 -0.04 3.65 4.14 1z3rA8 GLY 82 H -0.06 0.49 0.25 -0.55 8.43 8.57 1z3rA8 GLY 82 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.79 1z3rA8 GLY 82 HA3 -0.00 0.18 0.73 -0.51 4.01 4.42 1z3rA8 ASP 83 H 0.04 0.13 0.15 -0.55 8.40 8.17 1z3rA8 ASP 83 HA -0.03 0.12 0.54 -0.75 4.63 4.51 1z3rA8 ASP 83 HB2 0.28 0.00 0.08 -0.04 2.71 3.03 1z3rA8 ASP 83 HB3 0.09 -0.01 0.17 -0.04 2.70 2.91 1z3rA8 ASN 84 H -0.04 0.65 0.30 -0.55 8.53 8.89 1z3rA8 ASN 84 HA 0.08 0.15 0.72 -0.75 4.76 4.96 1z3rA8 ASN 84 HB2 0.19 0.02 0.07 -0.04 2.88 3.12 1z3rA8 ASN 84 HB3 0.12 -0.08 -0.25 -0.04 2.79 2.55 1z3rA8 ASN 84 HD21 0.03 0.16 -0.10 -0.04 7.03 7.09 1z3rA8 ASN 84 HD22 0.06 0.62 -0.18 -0.04 7.74 8.20 1z3rA8 ILE 85 H 0.07 0.75 0.16 -0.55 8.25 8.68 1z3rA8 ILE 85 HA -0.04 0.12 0.78 -0.75 4.18 4.29 1z3rA8 ILE 85 HB 0.09 0.03 0.13 -0.04 1.89 2.10 1z3rA8 ILE 85 HG12 -0.05 0.00 -0.07 -0.04 1.49 1.33 1z3rA8 ILE 85 HG13 -0.04 -0.09 -0.13 -0.04 1.21 0.92 1z3rA8 ILE 85 HG23 -0.30 -0.00 -0.21 -0.04 0.93 0.38 1z3rA8 ILE 85 HD13 -0.02 0.03 -0.08 -0.04 0.88 0.77 1z3rA8 ILE 86 H 0.04 0.71 0.40 -0.55 8.25 8.85 1z3rA8 ILE 86 HA 0.17 0.08 0.92 -0.75 4.18 4.59 1z3rA8 ILE 86 HB 0.04 0.01 0.09 -0.04 1.89 1.99 1z3rA8 ILE 86 HG12 0.12 -0.10 -0.16 -0.04 1.49 1.31 1z3rA8 ILE 86 HG13 0.17 0.16 0.02 -0.04 1.21 1.52 1z3rA8 ILE 86 HG23 0.09 0.01 -0.11 -0.04 0.93 0.88 1z3rA8 ILE 86 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 1z3rA8 TYR 87 H 0.28 0.74 0.39 -0.55 8.29 9.15 1z3rA8 TYR 87 HA 0.13 0.20 0.81 -0.75 4.56 4.94 1z3rA8 TYR 87 HB2 0.01 -0.04 0.04 -0.04 3.06 3.02 1z3rA8 TYR 87 HB3 -0.03 0.10 -0.23 -0.04 2.98 2.78 1z3rA8 TYR 87 HD2 0.02 0.04 -0.38 -0.04 7.15 6.79 1z3rA8 TYR 87 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.72 1z3rA8 VAL 88 H -0.09 0.78 -0.05 -0.55 8.24 8.33 1z3rA8 VAL 88 HA -0.30 0.11 0.40 -0.75 4.13 3.59 1z3rA8 VAL 88 HB -1.08 -0.03 -0.06 -0.04 2.12 0.91 1z3rA8 VAL 88 HG13 -1.58 -0.02 -0.16 -0.04 0.97 -0.83 1z3rA8 VAL 88 HG23 -0.32 -0.00 -0.31 -0.04 0.95 0.29 1z3rA8 GLY 89 H -0.10 0.69 -0.00 -0.55 8.43 8.48 1z3rA8 GLY 89 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 1z3rA8 GLY 89 HA3 0.06 0.03 0.81 -0.51 4.01 4.39 1z3rA8 GLU 90 H 0.10 0.63 0.42 -0.55 8.60 9.20 1z3rA8 GLU 90 HA 0.31 0.16 0.59 -0.75 4.29 4.59 1z3rA8 GLU 90 HB2 0.07 -0.06 -0.03 -0.04 2.09 2.03 1z3rA8 GLU 90 HB3 0.09 -0.00 0.01 -0.04 1.99 2.05 1z3rA8 GLU 90 HG2 0.07 -0.05 -0.00 -0.04 2.34 2.32 1z3rA8 GLU 90 HG3 0.13 -0.02 0.04 -0.04 2.34 2.45 1z3rA8 LEU 91 H 0.04 0.25 0.22 -0.55 8.37 8.34 1z3rA8 LEU 91 HA 0.01 0.02 0.69 -0.75 4.35 4.30 1z3rA8 LEU 91 HB2 -0.07 0.02 0.16 -0.04 1.64 1.70 1z3rA8 LEU 91 HB3 -0.28 0.22 0.14 -0.04 1.64 1.68 1z3rA8 LEU 91 HG -0.64 0.05 -0.26 -0.04 1.64 0.74 1z3rA8 LEU 91 HD13 -0.06 -0.00 0.07 -0.04 0.93 0.90 1z3rA8 LEU 91 HD23 -0.88 -0.00 -0.28 -0.04 0.89 -0.31 1z3rA8 LYS 92 H 0.09 0.15 0.18 -0.55 8.42 8.28 1z3rA8 LYS 92 HA 0.02 0.27 0.85 -0.75 4.32 4.70 1z3rA8 LYS 92 HB2 -0.69 -0.04 -0.10 -0.04 1.87 1.00 1z3rA8 LYS 92 HB3 -0.79 0.10 -0.43 -0.04 1.79 0.64 1z3rA8 LYS 92 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 1z3rA8 LYS 92 HG3 -0.10 -0.07 -0.19 -0.04 1.46 1.05 1z3rA8 LYS 92 HD2 -0.03 -0.06 -0.06 -0.04 1.69 1.49 1z3rA8 LYS 92 HD3 -0.22 -0.03 -0.11 -0.04 1.68 1.29 1z3rA8 LYS 92 HE2 0.12 0.22 -0.08 -0.04 2.99 3.20 1z3rA8 LYS 92 HE3 0.07 -0.03 0.01 -0.04 2.99 3.00 1z3rA8 HIS 93 H 0.04 0.61 0.24 -0.55 8.41 8.76 1z3rA8 HIS 93 HA -0.04 0.01 0.40 -0.75 4.63 4.25 1z3rA8 HIS 93 HB2 -0.36 0.09 -0.02 -0.04 3.26 2.93 1z3rA8 HIS 93 HB3 -0.37 -0.01 0.04 -0.04 3.20 2.81 1z3rA8 HIS 93 HD2 -0.23 0.00 0.10 -0.04 6.97 6.79 1z3rA8 HIS 93 HE1 -0.02 0.01 0.03 -0.04 7.75 7.72 1z3rA8 GLN 94 H -0.49 0.15 0.11 -0.55 8.47 7.69 1z3rA8 GLN 94 HA -0.18 0.06 0.61 -0.75 4.36 4.09 1z3rA8 GLN 94 HB2 -0.40 0.01 0.16 -0.04 2.15 1.88 1z3rA8 GLN 94 HB3 -0.61 -0.01 -0.06 -0.04 2.02 1.30 1z3rA8 GLN 94 HG2 -0.12 -0.00 -0.07 -0.04 2.40 2.17 1z3rA8 GLN 94 HG3 -0.14 -0.01 -0.02 -0.04 2.39 2.17 1z3rA8 GLN 94 HE21 0.13 -0.02 -0.06 -0.04 6.97 6.98 1z3rA8 GLN 94 HE22 0.14 0.01 -0.03 -0.04 7.69 7.77 1z3rA8 TRP 95 H -0.01 0.71 0.31 -0.55 7.97 8.43 1z3rA8 TRP 95 HA -0.20 0.14 0.82 -0.75 4.62 4.64 1z3rA8 TRP 95 HB2 -0.08 0.03 -0.04 -0.04 3.23 3.10 1z3rA8 TRP 95 HB3 -0.08 0.08 0.20 -0.04 3.23 3.39 1z3rA8 TRP 95 HD1 -0.03 0.00 -0.15 -0.04 7.22 7.01 1z3rA8 TRP 95 HE1 -0.01 -0.04 -0.20 -0.04 10.20 9.91 1z3rA8 TRP 95 HE3 -0.06 0.12 -0.01 -0.04 7.59 7.60 1z3rA8 TRP 95 HZ2 -0.01 -0.08 -0.12 -0.04 7.44 7.19 1z3rA8 TRP 95 HZ3 -0.02 0.01 0.06 -0.04 7.13 7.15 1z3rA8 TRP 95 HH2 -0.01 -0.09 0.03 -0.04 7.19 7.07 1z3rA8 PHE 96 H -0.79 0.23 -0.01 -0.55 8.34 7.21 1z3rA8 PHE 96 HA -0.39 0.09 0.46 -0.75 4.62 4.02 1z3rA8 PHE 96 HB2 -0.50 0.01 0.15 -0.04 3.15 2.76 1z3rA8 PHE 96 HB3 -0.33 0.02 0.00 -0.04 3.06 2.70 1z3rA8 PHE 96 HD2 -0.17 0.00 -0.04 -0.04 7.28 7.03 1z3rA8 PHE 96 HE2 -0.08 0.00 -0.03 -0.04 7.38 7.23 1z3rA8 PHE 96 HZ -0.07 0.00 -0.03 -0.04 7.32 7.19 1z3rA8 GLN 97 H -0.39 0.79 0.23 -0.55 8.47 8.56 1z3rA8 GLN 97 HA -0.41 -0.02 0.33 -0.75 4.36 3.51 1z3rA8 GLN 97 HB2 0.15 -0.01 -0.08 -0.04 2.15 2.17 1z3rA8 GLN 97 HB3 -0.02 0.15 0.06 -0.04 2.02 2.17 1z3rA8 GLN 97 HG2 0.14 0.03 -0.79 -0.04 2.40 1.74 1z3rA8 GLN 97 HG3 0.08 -0.12 -0.64 -0.04 2.39 1.68 1z3rA8 GLN 97 HE21 0.13 0.42 0.03 -0.04 6.97 7.51 1z3rA8 GLN 97 HE22 0.18 0.07 -0.00 -0.04 7.69 7.89 1z3rA8 LYS 98 H 0.10 0.20 0.15 -0.55 8.42 8.32 1z3rA8 LYS 98 HA -0.01 0.10 0.76 -0.75 4.32 4.41 1z3rA8 LYS 98 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 1z3rA8 LYS 98 HB3 -0.04 0.07 -0.01 -0.04 1.79 1.77 1z3rA8 LYS 98 HG2 0.10 0.03 0.03 -0.04 1.46 1.58 1z3rA8 LYS 98 HG3 0.12 -0.01 -0.08 -0.04 1.46 1.45 1z3rA8 LYS 98 HD2 0.05 0.01 -0.05 -0.04 1.69 1.65 1z3rA8 LYS 98 HD3 0.03 0.03 -0.01 -0.04 1.68 1.70 1z3rA8 LYS 98 HE2 0.06 0.03 -0.01 -0.04 2.99 3.04 1z3rA8 LYS 98 HE3 0.11 0.01 0.01 -0.04 2.99 3.08 1z3rA8 GLY 99 H 0.02 0.08 0.06 -0.55 8.43 8.04 1z3rA8 GLY 99 HA2 0.05 0.04 0.24 -0.51 4.01 3.83 1z3rA8 GLY 99 HA3 0.06 0.26 0.39 -0.51 4.01 4.21