============================================================================= 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 -13.898 47.016 -17.361 -99.200 -91.000 PHE 15 1.000 -1.564 41.293 -20.950 -99.200 -91.000 TRP 17 1.040 3.777 34.506 -18.215 -99.200 -91.000 TRP6 17 1.020 1.483 33.818 -18.105 -99.200 -91.000 HIS 26 0.900 -9.494 24.883 -7.158 -99.200 -91.000 PHE 35 1.000 -2.057 45.716 -20.712 -99.200 -91.000 HIS 50 0.900 3.340 20.538 -28.540 -99.200 -91.000 PHE 74 1.000 -6.449 33.786 -9.714 -99.200 -91.000 TYR 87 0.840 0.126 32.002 -27.202 -99.200 -91.000 HIS 93 0.900 5.254 28.214 -18.469 -99.200 -91.000 TRP 95 1.040 -1.316 23.577 -17.432 -99.200 -91.000 TRP6 95 1.020 -0.147 23.290 -15.364 -99.200 -91.000 PHE 96 1.000 4.979 20.162 -20.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3rA6 ILE 1 HA 0.05 -0.03 0.21 -0.75 4.18 3.65 1z3rA6 ILE 1 HB 0.04 -0.11 0.08 -0.04 1.89 1.86 1z3rA6 ILE 1 HG12 0.03 0.05 0.12 -0.04 1.49 1.66 1z3rA6 ILE 1 HG13 0.03 -0.04 0.05 -0.04 1.21 1.21 1z3rA6 ILE 1 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.85 1z3rA6 ILE 1 HD13 0.03 -0.01 0.10 -0.04 0.88 0.95 1z3rA6 SER 2 H 0.08 0.14 0.03 -0.55 8.46 8.17 1z3rA6 SER 2 HA 0.03 -0.02 0.29 -0.75 4.49 4.04 1z3rA6 SER 2 HB2 0.08 -0.06 0.02 -0.04 3.95 3.95 1z3rA6 SER 2 HB3 0.11 0.03 0.11 -0.04 3.93 4.14 1z3rA6 LYS 3 H 0.01 0.15 0.15 -0.55 8.42 8.18 1z3rA6 LYS 3 HA 0.03 0.12 0.68 -0.75 4.32 4.39 1z3rA6 LYS 3 HB2 0.00 -0.10 0.16 -0.04 1.87 1.89 1z3rA6 LYS 3 HB3 0.00 0.17 0.01 -0.04 1.79 1.93 1z3rA6 LYS 3 HG2 0.05 0.15 0.10 -0.04 1.46 1.72 1z3rA6 LYS 3 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 1z3rA6 LYS 3 HD2 0.07 0.06 -0.01 -0.04 1.69 1.77 1z3rA6 LYS 3 HD3 0.05 -0.04 0.07 -0.04 1.68 1.71 1z3rA6 LYS 3 HE2 0.09 -0.00 0.02 -0.04 2.99 3.06 1z3rA6 LYS 3 HE3 0.10 -0.10 0.08 -0.04 2.99 3.03 1z3rA6 GLY 4 H -0.15 0.47 -0.56 -0.55 8.43 7.64 1z3rA6 GLY 4 HA2 -0.33 -0.05 0.19 -0.51 4.01 3.31 1z3rA6 GLY 4 HA3 -1.05 -0.03 0.22 -0.51 4.01 2.64 1z3rA6 LEU 5 H -0.17 0.13 0.19 -0.55 8.37 7.97 1z3rA6 LEU 5 HA -0.08 0.14 0.46 -0.75 4.35 4.11 1z3rA6 LEU 5 HB2 -0.08 -0.06 0.07 -0.04 1.64 1.53 1z3rA6 LEU 5 HB3 -0.05 0.03 0.12 -0.04 1.64 1.70 1z3rA6 LEU 5 HG -0.07 0.00 0.13 -0.04 1.64 1.66 1z3rA6 LEU 5 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 1z3rA6 LEU 5 HD23 -0.04 0.02 0.07 -0.04 0.89 0.89 1z3rA6 THR 6 H -0.27 -0.11 -0.51 -0.55 8.28 6.84 1z3rA6 THR 6 HA -0.03 0.17 0.54 -0.75 4.39 4.31 1z3rA6 THR 6 HB 0.01 0.02 -0.02 -0.04 4.32 4.28 1z3rA6 THR 6 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.03 1z3rA6 TYR 7 H -0.27 0.05 -0.12 -0.55 8.29 7.41 1z3rA6 TYR 7 HA -0.00 0.01 0.34 -0.75 4.56 4.15 1z3rA6 TYR 7 HB2 -0.01 0.08 -0.11 -0.04 3.06 2.98 1z3rA6 TYR 7 HB3 -0.00 0.03 -0.12 -0.04 2.98 2.85 1z3rA6 TYR 7 HD2 0.00 0.05 -0.13 -0.04 7.15 7.03 1z3rA6 TYR 7 HE2 0.01 0.09 -0.00 -0.04 6.85 6.91 1z3rA6 THR 8 H 0.10 0.06 0.14 -0.55 8.28 8.03 1z3rA6 THR 8 HA 0.04 0.21 0.65 -0.75 4.39 4.54 1z3rA6 THR 8 HB 0.03 0.05 0.10 -0.04 4.32 4.46 1z3rA6 THR 8 HG23 0.02 0.02 -0.00 -0.04 1.22 1.23 1z3rA6 MET 9 H 0.01 0.08 0.14 -0.55 8.47 8.15 1z3rA6 MET 9 HA -0.01 0.25 0.36 -0.75 4.52 4.37 1z3rA6 MET 9 HB2 0.00 -0.07 0.10 -0.04 2.15 2.14 1z3rA6 MET 9 HB3 -0.00 0.10 0.04 -0.04 2.03 2.12 1z3rA6 MET 9 HG2 0.00 -0.05 0.07 -0.04 2.63 2.61 1z3rA6 MET 9 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 1z3rA6 MET 9 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.02 1z3rA6 CYS 10 H -0.07 0.63 0.22 -0.55 8.50 8.72 1z3rA6 CYS 10 HA -0.20 0.02 0.52 -0.75 4.58 4.17 1z3rA6 CYS 10 HB2 -0.13 -0.01 -0.08 -0.04 2.97 2.71 1z3rA6 CYS 10 HB3 -2.12 -0.05 -0.08 -0.04 2.97 0.68 1z3rA6 ASP 11 H 0.26 0.08 0.13 -0.55 8.40 8.32 1z3rA6 ASP 11 HA 0.09 0.08 0.51 -0.75 4.63 4.56 1z3rA6 ASP 11 HB2 0.12 0.09 0.15 -0.04 2.71 3.03 1z3rA6 ASP 11 HB3 0.21 -0.04 0.18 -0.04 2.70 3.01 1z3rA6 LYS 12 H 0.10 0.23 0.23 -0.55 8.42 8.42 1z3rA6 LYS 12 HA 0.23 0.12 0.32 -0.75 4.32 4.24 1z3rA6 LYS 12 HB2 0.06 0.02 0.08 -0.04 1.87 1.98 1z3rA6 LYS 12 HB3 0.06 -0.07 0.08 -0.04 1.79 1.82 1z3rA6 LYS 12 HG2 0.04 0.06 0.11 -0.04 1.46 1.64 1z3rA6 LYS 12 HG3 0.04 0.02 0.12 -0.04 1.46 1.60 1z3rA6 LYS 12 HD2 -0.03 0.07 -0.13 -0.04 1.69 1.56 1z3rA6 LYS 12 HD3 -0.02 0.05 0.00 -0.04 1.68 1.66 1z3rA6 LYS 12 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1z3rA6 LYS 12 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1z3rA6 ALA 13 H 0.12 0.01 -0.48 -0.55 8.40 7.51 1z3rA6 ALA 13 HA 0.10 0.19 0.80 -0.75 4.34 4.68 1z3rA6 ALA 13 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 1z3rA6 LYS 14 H 0.14 0.32 -0.02 -0.55 8.42 8.31 1z3rA6 LYS 14 HA -0.06 0.22 0.67 -0.75 4.32 4.40 1z3rA6 LYS 14 HB2 -0.24 -0.01 0.08 -0.04 1.87 1.66 1z3rA6 LYS 14 HB3 -0.42 -0.05 0.10 -0.04 1.79 1.38 1z3rA6 LYS 14 HG2 -0.02 -0.13 -0.07 -0.04 1.46 1.20 1z3rA6 LYS 14 HG3 -0.16 -0.01 -0.03 -0.04 1.46 1.22 1z3rA6 LYS 14 HD2 -0.13 0.06 -0.05 -0.04 1.69 1.52 1z3rA6 LYS 14 HD3 -0.06 0.10 -0.15 -0.04 1.68 1.52 1z3rA6 LYS 14 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.85 1z3rA6 LYS 14 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.90 1z3rA6 PHE 15 H 0.26 0.07 -0.34 -0.55 8.34 7.77 1z3rA6 PHE 15 HA 0.15 0.10 0.66 -0.75 4.62 4.77 1z3rA6 PHE 15 HB2 -0.09 0.04 -0.01 -0.04 3.15 3.05 1z3rA6 PHE 15 HB3 -0.22 0.02 -0.07 -0.04 3.06 2.74 1z3rA6 PHE 15 HD2 -0.01 0.06 -0.15 -0.04 7.28 7.13 1z3rA6 PHE 15 HE2 -0.22 0.01 -0.32 -0.04 7.38 6.81 1z3rA6 PHE 15 HZ -0.47 -0.02 -0.16 -0.04 7.32 6.63 1z3rA6 THR 16 H 0.22 0.58 0.36 -0.55 8.28 8.89 1z3rA6 THR 16 HA 0.02 0.06 0.63 -0.75 4.39 4.34 1z3rA6 THR 16 HB 0.09 0.04 -0.08 -0.04 4.32 4.32 1z3rA6 THR 16 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 1z3rA6 TRP 17 H 0.17 0.16 0.09 -0.55 7.97 7.84 1z3rA6 TRP 17 HA 0.03 0.10 0.57 -0.75 4.62 4.57 1z3rA6 TRP 17 HB2 0.01 -0.00 0.14 -0.04 3.23 3.34 1z3rA6 TRP 17 HB3 -0.02 -0.03 -0.13 -0.04 3.23 3.02 1z3rA6 TRP 17 HD1 0.03 -0.02 0.04 -0.04 7.22 7.23 1z3rA6 TRP 17 HE1 0.03 0.45 -0.10 -0.04 10.20 10.53 1z3rA6 TRP 17 HE3 -0.04 0.16 -0.15 -0.04 7.59 7.52 1z3rA6 TRP 17 HZ2 -0.05 0.07 -0.32 -0.04 7.44 7.10 1z3rA6 TRP 17 HZ3 -0.11 -0.04 -0.16 -0.04 7.13 6.78 1z3rA6 TRP 17 HH2 -0.09 0.00 -0.31 -0.04 7.19 6.76 1z3rA6 LYS 18 H 0.29 0.42 0.43 -0.55 8.42 9.01 1z3rA6 LYS 18 HA 0.14 0.08 0.59 -0.75 4.32 4.37 1z3rA6 LYS 18 HB2 0.16 -0.07 -0.44 -0.04 1.87 1.48 1z3rA6 LYS 18 HB3 0.14 -0.00 -0.28 -0.04 1.79 1.61 1z3rA6 LYS 18 HG2 0.09 -0.01 -0.04 -0.04 1.46 1.46 1z3rA6 LYS 18 HG3 0.11 -0.03 -0.20 -0.04 1.46 1.30 1z3rA6 LYS 18 HD2 0.10 -0.03 -0.12 -0.04 1.69 1.59 1z3rA6 LYS 18 HD3 0.08 -0.02 -0.08 -0.04 1.68 1.61 1z3rA6 LYS 18 HE2 0.10 0.01 -0.08 -0.04 2.99 2.98 1z3rA6 LYS 18 HE3 0.13 -0.02 -0.11 -0.04 2.99 2.95 1z3rA6 ARG 19 H 0.26 0.66 0.07 -0.55 8.46 8.91 1z3rA6 ARG 19 HA 0.01 0.09 0.56 -0.75 4.34 4.24 1z3rA6 ARG 19 HB2 0.09 0.03 -0.20 -0.04 1.90 1.78 1z3rA6 ARG 19 HB3 0.10 -0.15 0.04 -0.04 1.80 1.74 1z3rA6 ARG 19 HG2 -0.07 0.24 -0.11 -0.04 1.67 1.69 1z3rA6 ARG 19 HG3 -0.00 -0.00 -0.01 -0.04 1.67 1.62 1z3rA6 ARG 19 HD2 0.04 -0.02 -0.23 -0.04 3.22 2.96 1z3rA6 ARG 19 HD3 0.01 0.01 -0.10 -0.04 3.22 3.10 1z3rA6 ALA 20 H -0.21 0.12 0.01 -0.55 8.40 7.78 1z3rA6 ALA 20 HA -1.57 0.07 0.56 -0.75 4.34 2.65 1z3rA6 ALA 20 HB3 -0.90 0.01 0.08 -0.04 1.41 0.56 1z3rA6 PRO 21 HA -0.41 0.22 0.35 -0.51 4.44 4.09 1z3rA6 PRO 21 HB2 -0.11 -0.03 -0.05 -0.04 2.28 2.05 1z3rA6 PRO 21 HB3 -0.43 0.01 -0.09 -0.04 2.02 1.47 1z3rA6 PRO 21 HG2 -0.15 0.03 -0.02 -0.04 2.03 1.85 1z3rA6 PRO 21 HG3 -0.27 0.04 -0.05 -0.04 2.03 1.71 1z3rA6 PRO 21 HD2 -0.88 0.06 0.12 -0.04 3.68 2.94 1z3rA6 PRO 21 HD3 -2.20 0.11 0.17 -0.04 3.65 1.69 1z3rA6 THR 22 H -0.49 0.75 0.39 -0.55 8.28 8.38 1z3rA6 THR 22 HA -0.48 0.06 0.69 -0.75 4.39 3.91 1z3rA6 THR 22 HB -0.11 0.06 -0.03 -0.04 4.32 4.20 1z3rA6 THR 22 HG23 -0.13 0.02 -0.06 -0.04 1.22 1.01 1z3rA6 ASP 23 H -0.06 0.13 0.19 -0.55 8.40 8.11 1z3rA6 ASP 23 HA -0.22 0.25 0.88 -0.75 4.63 4.78 1z3rA6 ASP 23 HB2 0.46 0.05 0.16 -0.04 2.71 3.33 1z3rA6 ASP 23 HB3 0.14 0.02 0.11 -0.04 2.70 2.92 1z3rA6 SER 24 H -0.15 0.58 0.37 -0.55 8.46 8.72 1z3rA6 SER 24 HA -0.20 0.19 0.55 -0.75 4.49 4.27 1z3rA6 SER 24 HB2 -1.07 0.08 0.03 -0.04 3.95 2.94 1z3rA6 SER 24 HB3 -0.27 0.08 -0.05 -0.04 3.93 3.65 1z3rA6 GLY 25 H -0.08 0.02 -0.01 -0.55 8.43 7.81 1z3rA6 GLY 25 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1z3rA6 GLY 25 HA3 -0.01 0.24 0.71 -0.51 4.01 4.44 1z3rA6 HIS 26 H -0.24 0.02 -0.18 -0.55 8.41 7.46 1z3rA6 HIS 26 HA 0.03 0.22 0.59 -0.75 4.63 4.71 1z3rA6 HIS 26 HB2 0.02 -0.03 -0.06 -0.04 3.26 3.16 1z3rA6 HIS 26 HB3 0.02 0.08 0.08 -0.04 3.20 3.34 1z3rA6 HIS 26 HD2 0.02 0.03 -0.29 -0.04 6.97 6.68 1z3rA6 HIS 26 HE1 0.04 0.02 -0.05 -0.04 7.75 7.72 1z3rA6 ASP 27 H 0.06 -0.06 -0.30 -0.55 8.40 7.56 1z3rA6 ASP 27 HA 0.09 -0.00 0.26 -0.75 4.63 4.23 1z3rA6 ASP 27 HB2 0.07 0.18 0.25 -0.04 2.71 3.18 1z3rA6 ASP 27 HB3 0.08 0.05 0.26 -0.04 2.70 3.04 1z3rA6 THR 28 H 0.03 -0.15 0.00 -0.55 8.28 7.61 1z3rA6 THR 28 HA 0.04 0.22 0.78 -0.75 4.39 4.68 1z3rA6 THR 28 HB 0.03 0.10 -0.04 -0.04 4.32 4.38 1z3rA6 THR 28 HG23 0.10 0.06 -0.26 -0.04 1.22 1.08 1z3rA6 VAL 29 H -0.08 0.95 0.39 -0.55 8.24 8.95 1z3rA6 VAL 29 HA -0.42 0.16 0.86 -0.75 4.13 3.98 1z3rA6 VAL 29 HB -0.27 -0.02 0.00 -0.04 2.12 1.79 1z3rA6 VAL 29 HG13 -1.14 0.01 -0.27 -0.04 0.97 -0.48 1z3rA6 VAL 29 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 1z3rA6 VAL 30 H -0.35 0.81 0.39 -0.55 8.24 8.55 1z3rA6 VAL 30 HA -0.25 0.26 1.04 -0.75 4.13 4.42 1z3rA6 VAL 30 HB 0.11 0.06 0.10 -0.04 2.12 2.36 1z3rA6 VAL 30 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.90 1z3rA6 VAL 30 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 1z3rA6 MET 31 H -0.36 0.55 0.33 -0.55 8.47 8.44 1z3rA6 MET 31 HA -0.09 0.19 0.33 -0.75 4.52 4.20 1z3rA6 MET 31 HB2 0.02 0.10 0.04 -0.04 2.15 2.26 1z3rA6 MET 31 HB3 -0.17 -0.05 -0.31 -0.04 2.03 1.46 1z3rA6 MET 31 HG2 -0.09 -0.07 -0.19 -0.04 2.63 2.24 1z3rA6 MET 31 HG3 0.26 0.02 -0.31 -0.04 2.56 2.49 1z3rA6 MET 31 HE3 -0.14 -0.02 -0.32 -0.04 2.10 1.58 1z3rA6 GLU 32 H 0.22 0.76 0.29 -0.55 8.60 9.31 1z3rA6 GLU 32 HA 0.11 0.36 0.88 -0.75 4.29 4.88 1z3rA6 GLU 32 HB2 0.29 0.00 -0.41 -0.04 2.09 1.93 1z3rA6 GLU 32 HB3 0.19 -0.12 -0.10 -0.04 1.99 1.92 1z3rA6 GLU 32 HG2 0.18 0.07 -0.13 -0.04 2.34 2.42 1z3rA6 GLU 32 HG3 0.33 -0.03 -0.22 -0.04 2.34 2.38 1z3rA6 VAL 33 H 0.12 0.65 0.32 -0.55 8.24 8.78 1z3rA6 VAL 33 HA 0.15 -0.10 1.10 -0.75 4.13 4.52 1z3rA6 VAL 33 HB 0.10 0.08 0.08 -0.04 2.12 2.34 1z3rA6 VAL 33 HG13 -0.38 -0.02 -0.23 -0.04 0.97 0.30 1z3rA6 VAL 33 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.75 1z3rA6 ALA 34 H 0.15 0.75 0.38 -0.55 8.40 9.14 1z3rA6 ALA 34 HA 0.14 0.15 0.71 -0.75 4.34 4.59 1z3rA6 ALA 34 HB3 0.08 0.02 -0.00 -0.04 1.41 1.47 1z3rA6 PHE 35 H 0.12 0.27 0.10 -0.55 8.34 8.27 1z3rA6 PHE 35 HA -0.27 0.13 0.86 -0.75 4.62 4.58 1z3rA6 PHE 35 HB2 -0.33 -0.01 -0.33 -0.04 3.15 2.45 1z3rA6 PHE 35 HB3 -0.16 0.08 -0.01 -0.04 3.06 2.92 1z3rA6 PHE 35 HD2 -0.95 0.14 -0.24 -0.04 7.28 6.18 1z3rA6 PHE 35 HE2 -0.36 0.13 -0.06 -0.04 7.38 7.05 1z3rA6 PHE 35 HZ -0.20 -0.23 0.13 -0.04 7.32 6.98 1z3rA6 SER 36 H -0.50 0.71 0.25 -0.55 8.46 8.38 1z3rA6 SER 36 HA -0.30 0.09 0.33 -0.75 4.49 3.85 1z3rA6 SER 36 HB2 -0.30 -0.08 0.08 -0.04 3.95 3.61 1z3rA6 SER 36 HB3 -0.20 -0.04 0.15 -0.04 3.93 3.80 1z3rA6 GLY 37 H -2.33 -0.03 -0.36 -0.55 8.43 5.16 1z3rA6 GLY 37 HA2 -0.39 0.14 0.59 -0.51 4.01 3.84 1z3rA6 GLY 37 HA3 -0.71 -0.18 0.35 -0.51 4.01 2.96 1z3rA6 THR 38 H 0.11 -0.04 0.08 -0.55 8.28 7.88 1z3rA6 THR 38 HA 0.00 0.03 0.34 -0.75 4.39 4.01 1z3rA6 THR 38 HB 0.08 0.24 -0.24 -0.04 4.32 4.36 1z3rA6 THR 38 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1z3rA6 LYS 39 H -0.01 0.23 0.09 -0.55 8.42 8.17 1z3rA6 LYS 39 HA 0.01 0.09 0.35 -0.75 4.32 4.01 1z3rA6 LYS 39 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 1z3rA6 LYS 39 HB3 -0.02 -0.12 -0.04 -0.04 1.79 1.57 1z3rA6 LYS 39 HG2 -0.02 0.04 -0.43 -0.04 1.46 1.01 1z3rA6 LYS 39 HG3 -0.02 -0.05 -0.09 -0.04 1.46 1.26 1z3rA6 LYS 39 HD2 0.02 0.00 -0.25 -0.04 1.69 1.42 1z3rA6 LYS 39 HD3 0.07 0.04 -0.11 -0.04 1.68 1.64 1z3rA6 LYS 39 HE2 -0.05 -0.10 -0.07 -0.04 2.99 2.73 1z3rA6 LYS 39 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.88 1z3rA6 PRO 40 HA -0.10 0.19 0.44 -0.51 4.44 4.47 1z3rA6 PRO 40 HB2 -0.67 0.07 0.00 -0.04 2.28 1.64 1z3rA6 PRO 40 HB3 -0.44 -0.05 0.12 -0.04 2.02 1.61 1z3rA6 PRO 40 HG2 -0.70 0.00 -0.07 -0.04 2.03 1.22 1z3rA6 PRO 40 HG3 -1.09 -0.00 0.06 -0.04 2.03 0.96 1z3rA6 PRO 40 HD2 -0.21 0.09 0.29 -0.04 3.68 3.82 1z3rA6 PRO 40 HD3 -0.24 0.07 0.26 -0.04 3.65 3.70 1z3rA6 CYS 41 H -0.02 0.59 0.25 -0.55 8.50 8.78 1z3rA6 CYS 41 HA 0.01 0.11 0.06 -0.75 4.58 4.01 1z3rA6 CYS 41 HB2 -0.09 0.07 -0.14 -0.04 2.97 2.76 1z3rA6 CYS 41 HB3 -0.02 0.09 -0.02 -0.04 2.97 2.98 1z3rA6 ARG 42 H 0.04 0.78 0.01 -0.55 8.46 8.75 1z3rA6 ARG 42 HA 0.05 0.20 0.74 -0.75 4.34 4.58 1z3rA6 ARG 42 HB2 0.07 0.15 -0.14 -0.04 1.90 1.93 1z3rA6 ARG 42 HB3 0.02 -0.16 -0.28 -0.04 1.80 1.34 1z3rA6 ARG 42 HG2 -0.01 0.04 -0.25 -0.04 1.67 1.41 1z3rA6 ARG 42 HG3 0.00 0.10 -0.13 -0.04 1.67 1.60 1z3rA6 ARG 42 HD2 -0.01 -0.12 -0.12 -0.04 3.22 2.93 1z3rA6 ARG 42 HD3 -0.01 -0.05 -0.08 -0.04 3.22 3.04 1z3rA6 ILE 43 H -0.00 0.73 0.20 -0.55 8.25 8.63 1z3rA6 ILE 43 HA 0.04 0.03 0.33 -0.75 4.18 3.82 1z3rA6 ILE 43 HB -0.07 0.04 -0.06 -0.04 1.89 1.77 1z3rA6 ILE 43 HG12 0.10 -0.02 -0.22 -0.04 1.49 1.31 1z3rA6 ILE 43 HG13 0.02 -0.02 -0.28 -0.04 1.21 0.89 1z3rA6 ILE 43 HG23 -0.33 -0.01 -0.25 -0.04 0.93 0.30 1z3rA6 ILE 43 HD13 0.03 0.01 -0.34 -0.04 0.88 0.53 1z3rA6 PRO 44 HA -0.05 0.13 0.44 -0.51 4.44 4.45 1z3rA6 PRO 44 HB2 -0.04 0.01 0.16 -0.04 2.28 2.37 1z3rA6 PRO 44 HB3 -0.02 0.03 0.11 -0.04 2.02 2.11 1z3rA6 PRO 44 HG2 -0.09 -0.10 0.05 -0.04 2.03 1.85 1z3rA6 PRO 44 HG3 0.10 0.21 -0.01 -0.04 2.03 2.28 1z3rA6 PRO 44 HD2 -0.15 0.03 0.01 -0.04 3.68 3.52 1z3rA6 PRO 44 HD3 0.05 0.14 0.27 -0.04 3.65 4.07 1z3rA6 VAL 45 H -0.07 0.52 0.25 -0.55 8.24 8.38 1z3rA6 VAL 45 HA -0.08 0.30 0.77 -0.75 4.13 4.37 1z3rA6 VAL 45 HB -0.10 0.13 -0.09 -0.04 2.12 2.02 1z3rA6 VAL 45 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.67 1z3rA6 VAL 45 HG23 -0.15 -0.02 -0.14 -0.04 0.95 0.60 1z3rA6 ARG 46 H 0.03 0.56 0.30 -0.55 8.46 8.80 1z3rA6 ARG 46 HA 0.01 0.06 0.63 -0.75 4.34 4.29 1z3rA6 ARG 46 HB2 0.01 -0.05 -0.04 -0.04 1.90 1.78 1z3rA6 ARG 46 HB3 -0.02 0.11 -0.18 -0.04 1.80 1.67 1z3rA6 ARG 46 HG2 0.01 0.04 -0.11 -0.04 1.67 1.56 1z3rA6 ARG 46 HG3 0.09 -0.05 -0.18 -0.04 1.67 1.49 1z3rA6 ARG 46 HD2 -0.14 0.04 -0.15 -0.04 3.22 2.93 1z3rA6 ARG 46 HD3 -0.10 -0.01 -0.15 -0.04 3.22 2.92 1z3rA6 ALA 47 H 0.04 0.10 0.19 -0.55 8.40 8.19 1z3rA6 ALA 47 HA 0.12 0.26 0.78 -0.75 4.34 4.75 1z3rA6 ALA 47 HB3 0.07 0.00 -0.11 -0.04 1.41 1.33 1z3rA6 VAL 48 H 0.14 0.78 0.13 -0.55 8.24 8.74 1z3rA6 VAL 48 HA 0.05 0.35 1.05 -0.75 4.13 4.82 1z3rA6 VAL 48 HB 0.04 0.14 0.03 -0.04 2.12 2.29 1z3rA6 VAL 48 HG13 0.03 0.06 -0.38 -0.04 0.97 0.65 1z3rA6 VAL 48 HG23 0.20 0.04 0.04 -0.04 0.95 1.19 1z3rA6 ALA 49 H 0.04 0.27 0.20 -0.55 8.40 8.37 1z3rA6 ALA 49 HA 0.05 0.09 0.54 -0.75 4.34 4.26 1z3rA6 ALA 49 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1z3rA6 HIS 50 H 0.10 0.64 0.32 -0.55 8.41 8.93 1z3rA6 HIS 50 HA -0.01 -0.05 0.29 -0.75 4.63 4.10 1z3rA6 HIS 50 HB2 -0.06 0.04 0.12 -0.04 3.26 3.32 1z3rA6 HIS 50 HB3 -0.02 -0.01 0.22 -0.04 3.20 3.35 1z3rA6 HIS 50 HD2 -0.00 0.03 -0.34 -0.04 6.97 6.62 1z3rA6 HIS 50 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 1z3rA6 GLY 51 H -0.09 0.12 0.19 -0.55 8.43 8.10 1z3rA6 GLY 51 HA2 0.02 -0.02 0.35 -0.51 4.01 3.84 1z3rA6 GLY 51 HA3 0.07 0.17 0.76 -0.51 4.01 4.50 1z3rA6 ALA 52 H 0.01 0.68 0.01 -0.55 8.40 8.55 1z3rA6 ALA 52 HA 0.00 0.14 0.83 -0.75 4.34 4.57 1z3rA6 ALA 52 HB3 0.01 0.01 0.01 -0.04 1.41 1.41 1z3rA6 PRO 53 HA 0.02 0.10 0.27 -0.51 4.44 4.32 1z3rA6 PRO 53 HB2 -0.04 0.07 0.00 -0.04 2.28 2.27 1z3rA6 PRO 53 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 1z3rA6 PRO 53 HG2 -0.02 0.03 -0.03 -0.04 2.03 1.97 1z3rA6 PRO 53 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.02 1z3rA6 PRO 53 HD2 -0.01 0.15 0.12 -0.04 3.68 3.90 1z3rA6 PRO 53 HD3 -0.01 0.08 -0.16 -0.04 3.65 3.52 1z3rA6 ASP 54 H -0.02 0.08 -0.39 -0.55 8.40 7.52 1z3rA6 ASP 54 HA -0.05 0.10 0.44 -0.75 4.63 4.37 1z3rA6 ASP 54 HB2 -0.02 0.03 -0.09 -0.04 2.71 2.59 1z3rA6 ASP 54 HB3 -0.02 0.01 0.06 -0.04 2.70 2.71 1z3rA6 VAL 55 H -0.01 0.35 -0.30 -0.55 8.24 7.73 1z3rA6 VAL 55 HA -0.01 0.12 0.68 -0.75 4.13 4.17 1z3rA6 VAL 55 HB 0.01 0.04 0.15 -0.04 2.12 2.28 1z3rA6 VAL 55 HG13 0.01 0.01 -0.15 -0.04 0.97 0.79 1z3rA6 VAL 55 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 1z3rA6 ASP 56 H -0.01 0.19 0.14 -0.55 8.40 8.17 1z3rA6 ASP 56 HA 0.02 0.16 0.71 -0.75 4.63 4.77 1z3rA6 ASP 56 HB2 -0.01 0.05 0.12 -0.04 2.71 2.82 1z3rA6 ASP 56 HB3 -0.01 0.04 0.20 -0.04 2.70 2.90 1z3rA6 VAL 57 H 0.03 0.82 0.47 -0.55 8.24 9.02 1z3rA6 VAL 57 HA 0.02 0.16 0.74 -0.75 4.13 4.29 1z3rA6 VAL 57 HB 0.03 -0.01 0.16 -0.04 2.12 2.26 1z3rA6 VAL 57 HG13 0.03 0.03 0.01 -0.04 0.97 0.99 1z3rA6 VAL 57 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 1z3rA6 ALA 58 H 0.02 -0.04 0.02 -0.55 8.40 7.85 1z3rA6 ALA 58 HA 0.02 0.14 0.44 -0.75 4.34 4.19 1z3rA6 ALA 58 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 1z3rA6 MET 59 H 0.02 0.74 0.35 -0.55 8.47 9.02 1z3rA6 MET 59 HA 0.00 0.14 0.85 -0.75 4.52 4.77 1z3rA6 MET 59 HB2 0.02 -0.04 0.25 -0.04 2.15 2.33 1z3rA6 MET 59 HB3 0.01 0.03 0.06 -0.04 2.03 2.09 1z3rA6 MET 59 HG2 0.01 0.02 -0.01 -0.04 2.63 2.60 1z3rA6 MET 59 HG3 0.02 0.12 -0.07 -0.04 2.56 2.59 1z3rA6 MET 59 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1z3rA6 LEU 60 H -0.01 0.21 -0.00 -0.55 8.37 8.03 1z3rA6 LEU 60 HA -0.02 -0.01 0.65 -0.75 4.35 4.21 1z3rA6 LEU 60 HB2 -0.01 -0.05 0.13 -0.04 1.64 1.66 1z3rA6 LEU 60 HB3 -0.02 0.34 0.05 -0.04 1.64 1.97 1z3rA6 LEU 60 HG -0.03 -0.11 -0.04 -0.04 1.64 1.42 1z3rA6 LEU 60 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1z3rA6 LEU 60 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 1z3rA6 ILE 61 H -0.01 0.50 0.41 -0.55 8.25 8.60 1z3rA6 ILE 61 HA 0.01 0.12 0.69 -0.75 4.18 4.25 1z3rA6 ILE 61 HB 0.04 -0.08 -0.14 -0.04 1.89 1.66 1z3rA6 ILE 61 HG12 0.01 -0.09 -0.13 -0.04 1.49 1.25 1z3rA6 ILE 61 HG13 0.05 -0.05 -0.18 -0.04 1.21 0.99 1z3rA6 ILE 61 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 1z3rA6 ILE 61 HD13 0.02 0.02 -0.16 -0.04 0.88 0.73 1z3rA6 THR 62 H -0.00 0.32 0.27 -0.55 8.28 8.32 1z3rA6 THR 62 HA 0.04 0.16 0.80 -0.75 4.39 4.63 1z3rA6 THR 62 HB 0.07 -0.11 0.12 -0.04 4.32 4.36 1z3rA6 THR 62 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 1z3rA6 PRO 63 HA -0.00 0.07 0.36 -0.51 4.44 4.35 1z3rA6 PRO 63 HB2 0.01 0.07 -0.07 -0.04 2.28 2.24 1z3rA6 PRO 63 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1z3rA6 PRO 63 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1z3rA6 PRO 63 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1z3rA6 PRO 63 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 1z3rA6 PRO 63 HD3 0.04 0.12 0.20 -0.04 3.65 3.96 1z3rA6 ASN 64 H -0.02 0.06 0.11 -0.55 8.53 8.14 1z3rA6 ASN 64 HA -0.02 0.06 0.41 -0.75 4.76 4.45 1z3rA6 ASN 64 HB2 -0.03 -0.03 0.13 -0.04 2.88 2.91 1z3rA6 ASN 64 HB3 -0.04 -0.01 0.09 -0.04 2.79 2.80 1z3rA6 ASN 64 HD21 -0.04 -0.09 -0.42 -0.04 7.03 6.43 1z3rA6 ASN 64 HD22 -0.04 0.10 -0.21 -0.04 7.74 7.55 1z3rA6 PRO 65 HA 0.01 0.07 0.19 -0.51 4.44 4.20 1z3rA6 PRO 65 HB2 -0.03 -0.05 -0.11 -0.04 2.28 2.05 1z3rA6 PRO 65 HB3 -0.05 0.15 0.13 -0.04 2.02 2.21 1z3rA6 PRO 65 HG2 -0.05 -0.00 0.11 -0.04 2.03 2.04 1z3rA6 PRO 65 HG3 -0.07 -0.02 0.03 -0.04 2.03 1.92 1z3rA6 PRO 65 HD2 -0.03 0.06 0.22 -0.04 3.68 3.88 1z3rA6 PRO 65 HD3 -0.04 0.25 0.26 -0.04 3.65 4.08 1z3rA6 THR 66 H 0.05 0.20 0.23 -0.55 8.28 8.21 1z3rA6 THR 66 HA 0.07 0.19 1.06 -0.75 4.39 4.95 1z3rA6 THR 66 HB 0.20 0.00 -0.05 -0.04 4.32 4.43 1z3rA6 THR 66 HG23 0.14 -0.01 -0.21 -0.04 1.22 1.10 1z3rA6 MET 67 H 0.05 0.76 0.29 -0.55 8.47 9.02 1z3rA6 MET 67 HA 0.09 0.03 0.90 -0.75 4.52 4.79 1z3rA6 MET 67 HB2 0.05 -0.05 -0.02 -0.04 2.15 2.09 1z3rA6 MET 67 HB3 0.09 0.06 0.01 -0.04 2.03 2.15 1z3rA6 MET 67 HG2 0.14 0.05 0.02 -0.04 2.63 2.80 1z3rA6 MET 67 HG3 0.23 -0.09 -0.17 -0.04 2.56 2.49 1z3rA6 MET 67 HE3 0.09 -0.01 0.08 -0.04 2.10 2.23 1z3rA6 GLU 68 H 0.07 0.34 0.16 -0.55 8.60 8.64 1z3rA6 GLU 68 HA 0.01 0.05 0.77 -0.75 4.29 4.37 1z3rA6 GLU 68 HB2 0.06 0.17 -0.47 -0.04 2.09 1.80 1z3rA6 GLU 68 HB3 0.04 -0.24 -0.04 -0.04 1.99 1.71 1z3rA6 GLU 68 HG2 0.10 -0.02 -0.19 -0.04 2.34 2.18 1z3rA6 GLU 68 HG3 0.10 -0.08 -0.63 -0.04 2.34 1.69 1z3rA6 ASN 69 H 0.00 0.03 0.15 -0.55 8.53 8.17 1z3rA6 ASN 69 HA 0.01 0.24 0.84 -0.75 4.76 5.09 1z3rA6 ASN 69 HB2 -0.00 0.03 0.08 -0.04 2.88 2.94 1z3rA6 ASN 69 HB3 -0.01 0.07 0.09 -0.04 2.79 2.90 1z3rA6 ASN 69 HD21 -0.02 0.06 -0.01 -0.04 7.03 7.01 1z3rA6 ASN 69 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 1z3rA6 ASN 70 H 0.02 -0.03 0.03 -0.55 8.53 8.00 1z3rA6 ASN 70 HA 0.02 0.17 0.64 -0.75 4.76 4.84 1z3rA6 ASN 70 HB2 0.02 0.03 0.18 -0.04 2.88 3.07 1z3rA6 ASN 70 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 1z3rA6 ASN 70 HD21 0.01 -0.09 0.08 -0.04 7.03 6.99 1z3rA6 ASN 70 HD22 0.04 0.00 0.03 -0.04 7.74 7.78 1z3rA6 GLY 71 H 0.03 0.26 -0.55 -0.55 8.43 7.63 1z3rA6 GLY 71 HA2 0.04 0.03 0.22 -0.51 4.01 3.80 1z3rA6 GLY 71 HA3 0.05 0.18 0.78 -0.51 4.01 4.50 1z3rA6 GLY 72 H 0.07 0.11 0.12 -0.55 8.43 8.19 1z3rA6 GLY 72 HA2 0.10 0.08 0.36 -0.51 4.01 4.03 1z3rA6 GLY 72 HA3 0.09 -0.02 0.45 -0.51 4.01 4.02 1z3rA6 GLY 73 H 0.10 0.73 0.41 -0.55 8.43 9.12 1z3rA6 GLY 73 HA2 0.11 -0.03 0.38 -0.51 4.01 3.95 1z3rA6 GLY 73 HA3 0.13 0.32 0.80 -0.51 4.01 4.74 1z3rA6 PHE 74 H 0.20 0.06 -0.14 -0.55 8.34 7.91 1z3rA6 PHE 74 HA 0.04 0.21 0.71 -0.75 4.62 4.82 1z3rA6 PHE 74 HB2 0.03 0.02 -0.00 -0.04 3.15 3.15 1z3rA6 PHE 74 HB3 0.02 -0.03 0.04 -0.04 3.06 3.05 1z3rA6 PHE 74 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.12 1z3rA6 PHE 74 HE2 -0.01 -0.04 -0.10 -0.04 7.38 7.19 1z3rA6 PHE 74 HZ -0.02 -0.05 -0.04 -0.04 7.32 7.17 1z3rA6 ILE 75 H -1.60 0.47 0.37 -0.55 8.25 6.94 1z3rA6 ILE 75 HA -0.32 0.15 0.77 -0.75 4.18 4.02 1z3rA6 ILE 75 HB -0.31 -0.05 -0.03 -0.04 1.89 1.46 1z3rA6 ILE 75 HG12 -0.14 0.13 -0.52 -0.04 1.49 0.92 1z3rA6 ILE 75 HG13 -0.17 0.09 -0.35 -0.04 1.21 0.73 1z3rA6 ILE 75 HG23 -0.15 0.00 -0.19 -0.04 0.93 0.56 1z3rA6 ILE 75 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.51 1z3rA6 GLU 76 H -0.19 0.28 0.22 -0.55 8.60 8.37 1z3rA6 GLU 76 HA -0.19 0.33 0.72 -0.75 4.29 4.40 1z3rA6 GLU 76 HB2 0.05 0.04 -0.03 -0.04 2.09 2.12 1z3rA6 GLU 76 HB3 0.03 -0.08 0.06 -0.04 1.99 1.96 1z3rA6 GLU 76 HG2 0.03 0.00 -0.16 -0.04 2.34 2.16 1z3rA6 GLU 76 HG3 -0.02 0.04 -0.18 -0.04 2.34 2.14 1z3rA6 MET 77 H -0.10 0.80 0.35 -0.55 8.47 8.97 1z3rA6 MET 77 HA -0.02 0.12 0.80 -0.75 4.52 4.66 1z3rA6 MET 77 HB2 -0.02 -0.01 -0.20 -0.04 2.15 1.88 1z3rA6 MET 77 HB3 -0.05 0.03 -0.22 -0.04 2.03 1.75 1z3rA6 MET 77 HG2 -0.11 0.01 -0.20 -0.04 2.63 2.28 1z3rA6 MET 77 HG3 -0.10 -0.02 -0.15 -0.04 2.56 2.25 1z3rA6 MET 77 HE3 -0.03 0.00 -0.28 -0.04 2.10 1.76 1z3rA6 GLN 78 H 0.01 0.73 0.31 -0.55 8.47 8.97 1z3rA6 GLN 78 HA 0.04 0.06 0.94 -0.75 4.36 4.64 1z3rA6 GLN 78 HB2 0.04 -0.04 0.03 -0.04 2.15 2.13 1z3rA6 GLN 78 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 1z3rA6 GLN 78 HG2 0.05 0.03 0.02 -0.04 2.40 2.45 1z3rA6 GLN 78 HG3 0.07 0.12 0.29 -0.04 2.39 2.83 1z3rA6 GLN 78 HE21 0.07 0.64 0.16 -0.04 6.97 7.80 1z3rA6 GLN 78 HE22 0.05 -0.09 0.04 -0.04 7.69 7.65 1z3rA6 LEU 79 H 0.09 0.28 0.17 -0.55 8.37 8.36 1z3rA6 LEU 79 HA 0.06 0.26 0.74 -0.75 4.35 4.66 1z3rA6 LEU 79 HB2 0.20 -0.05 -0.19 -0.04 1.64 1.56 1z3rA6 LEU 79 HB3 0.14 0.12 -0.18 -0.04 1.64 1.68 1z3rA6 LEU 79 HG 0.07 0.05 -0.33 -0.04 1.64 1.39 1z3rA6 LEU 79 HD13 0.01 -0.01 -0.48 -0.04 0.93 0.42 1z3rA6 LEU 79 HD23 0.21 -0.01 -0.23 -0.04 0.89 0.82 1z3rA6 PRO 80 HA 0.04 0.09 0.44 -0.51 4.44 4.51 1z3rA6 PRO 80 HB2 0.04 -0.03 -0.05 -0.04 2.28 2.20 1z3rA6 PRO 80 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 1z3rA6 PRO 80 HG2 0.04 -0.00 0.04 -0.04 2.03 2.06 1z3rA6 PRO 80 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 1z3rA6 PRO 80 HD2 0.06 0.03 0.09 -0.04 3.68 3.82 1z3rA6 PRO 80 HD3 0.05 0.26 0.18 -0.04 3.65 4.10 1z3rA6 PRO 81 HA 0.02 0.06 0.24 -0.51 4.44 4.25 1z3rA6 PRO 81 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 1z3rA6 PRO 81 HB3 0.01 -0.03 0.03 -0.04 2.02 2.00 1z3rA6 PRO 81 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 1z3rA6 PRO 81 HG3 0.05 0.01 -0.24 -0.04 2.03 1.81 1z3rA6 PRO 81 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 1z3rA6 PRO 81 HD3 0.05 0.30 0.23 -0.04 3.65 4.18 1z3rA6 GLY 82 H -0.04 0.38 0.31 -0.55 8.43 8.52 1z3rA6 GLY 82 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.83 1z3rA6 GLY 82 HA3 -0.01 0.16 0.54 -0.51 4.01 4.18 1z3rA6 ASP 83 H -0.03 0.14 0.15 -0.55 8.40 8.11 1z3rA6 ASP 83 HA -0.29 0.21 0.72 -0.75 4.63 4.51 1z3rA6 ASP 83 HB2 -0.10 -0.00 0.05 -0.04 2.71 2.62 1z3rA6 ASP 83 HB3 -0.03 -0.01 0.17 -0.04 2.70 2.78 1z3rA6 ASN 84 H -0.15 0.72 0.33 -0.55 8.53 8.88 1z3rA6 ASN 84 HA 0.03 0.10 0.72 -0.75 4.76 4.85 1z3rA6 ASN 84 HB2 0.20 0.01 -0.00 -0.04 2.88 3.05 1z3rA6 ASN 84 HB3 0.10 -0.07 -0.28 -0.04 2.79 2.51 1z3rA6 ASN 84 HD21 0.06 0.04 -0.10 -0.04 7.03 6.99 1z3rA6 ASN 84 HD22 0.06 0.61 -0.22 -0.04 7.74 8.15 1z3rA6 ILE 85 H 0.03 0.80 0.18 -0.55 8.25 8.72 1z3rA6 ILE 85 HA -0.06 0.12 0.87 -0.75 4.18 4.35 1z3rA6 ILE 85 HB 0.06 0.04 0.14 -0.04 1.89 2.09 1z3rA6 ILE 85 HG12 -0.13 0.00 -0.08 -0.04 1.49 1.24 1z3rA6 ILE 85 HG13 -0.12 -0.09 -0.16 -0.04 1.21 0.80 1z3rA6 ILE 85 HG23 -0.28 0.00 -0.21 -0.04 0.93 0.40 1z3rA6 ILE 85 HD13 -0.14 0.04 -0.08 -0.04 0.88 0.65 1z3rA6 ILE 86 H 0.03 0.70 0.38 -0.55 8.25 8.82 1z3rA6 ILE 86 HA 0.14 0.15 0.96 -0.75 4.18 4.67 1z3rA6 ILE 86 HB 0.11 -0.01 0.10 -0.04 1.89 2.05 1z3rA6 ILE 86 HG12 0.11 -0.09 -0.24 -0.04 1.49 1.23 1z3rA6 ILE 86 HG13 0.19 0.13 -0.09 -0.04 1.21 1.39 1z3rA6 ILE 86 HG23 0.10 0.01 -0.21 -0.04 0.93 0.80 1z3rA6 ILE 86 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 1z3rA6 TYR 87 H 0.25 0.69 0.39 -0.55 8.29 9.06 1z3rA6 TYR 87 HA 0.08 0.17 0.77 -0.75 4.56 4.83 1z3rA6 TYR 87 HB2 -0.02 -0.06 0.06 -0.04 3.06 3.00 1z3rA6 TYR 87 HB3 -0.06 0.14 -0.25 -0.04 2.98 2.77 1z3rA6 TYR 87 HD2 -0.00 0.04 -0.35 -0.04 7.15 6.80 1z3rA6 TYR 87 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 1z3rA6 VAL 88 H -0.11 0.85 0.01 -0.55 8.24 8.44 1z3rA6 VAL 88 HA -0.38 0.13 0.48 -0.75 4.13 3.60 1z3rA6 VAL 88 HB -1.03 -0.02 -0.02 -0.04 2.12 1.01 1z3rA6 VAL 88 HG13 -1.63 -0.03 -0.16 -0.04 0.97 -0.90 1z3rA6 VAL 88 HG23 -0.62 0.00 -0.32 -0.04 0.95 -0.03 1z3rA6 GLY 89 H -0.16 0.76 0.04 -0.55 8.43 8.52 1z3rA6 GLY 89 HA2 -0.03 0.03 0.40 -0.51 4.01 3.90 1z3rA6 GLY 89 HA3 0.02 -0.01 0.76 -0.51 4.01 4.28 1z3rA6 GLU 90 H 0.09 0.59 0.43 -0.55 8.60 9.16 1z3rA6 GLU 90 HA 0.28 0.16 0.70 -0.75 4.29 4.66 1z3rA6 GLU 90 HB2 0.06 -0.09 -0.01 -0.04 2.09 2.01 1z3rA6 GLU 90 HB3 0.10 0.00 0.01 -0.04 1.99 2.05 1z3rA6 GLU 90 HG2 0.05 -0.05 -0.01 -0.04 2.34 2.29 1z3rA6 GLU 90 HG3 0.15 -0.01 0.07 -0.04 2.34 2.51 1z3rA6 LEU 91 H 0.05 0.27 0.22 -0.55 8.37 8.36 1z3rA6 LEU 91 HA 0.04 0.03 0.67 -0.75 4.35 4.33 1z3rA6 LEU 91 HB2 -0.03 0.00 0.14 -0.04 1.64 1.71 1z3rA6 LEU 91 HB3 -0.25 0.19 0.16 -0.04 1.64 1.69 1z3rA6 LEU 91 HG -0.48 0.05 -0.19 -0.04 1.64 0.98 1z3rA6 LEU 91 HD13 0.06 -0.01 0.07 -0.04 0.93 1.01 1z3rA6 LEU 91 HD23 -0.55 0.00 -0.26 -0.04 0.89 0.04 1z3rA6 LYS 92 H 0.10 0.15 0.17 -0.55 8.42 8.30 1z3rA6 LYS 92 HA 0.02 0.26 0.87 -0.75 4.32 4.72 1z3rA6 LYS 92 HB2 -0.74 -0.03 -0.15 -0.04 1.87 0.90 1z3rA6 LYS 92 HB3 -0.95 0.10 -0.43 -0.04 1.79 0.47 1z3rA6 LYS 92 HG2 -0.06 -0.04 -0.05 -0.04 1.46 1.28 1z3rA6 LYS 92 HG3 -0.16 -0.08 -0.25 -0.04 1.46 0.93 1z3rA6 LYS 92 HD2 -0.09 -0.06 -0.08 -0.04 1.69 1.42 1z3rA6 LYS 92 HD3 -0.35 -0.01 -0.13 -0.04 1.68 1.15 1z3rA6 LYS 92 HE2 0.01 0.27 -0.06 -0.04 2.99 3.16 1z3rA6 LYS 92 HE3 0.03 -0.06 0.00 -0.04 2.99 2.92 1z3rA6 HIS 93 H 0.08 0.56 0.26 -0.55 8.41 8.76 1z3rA6 HIS 93 HA -0.02 0.03 0.22 -0.75 4.63 4.11 1z3rA6 HIS 93 HB2 -0.37 0.09 0.14 -0.04 3.26 3.08 1z3rA6 HIS 93 HB3 -0.29 0.00 0.05 -0.04 3.20 2.92 1z3rA6 HIS 93 HD2 -0.11 0.03 0.13 -0.04 6.97 6.97 1z3rA6 HIS 93 HE1 0.06 0.01 0.08 -0.04 7.75 7.85 1z3rA6 GLN 94 H -0.91 0.17 0.12 -0.55 8.47 7.31 1z3rA6 GLN 94 HA -0.24 0.05 0.63 -0.75 4.36 4.05 1z3rA6 GLN 94 HB2 -0.28 -0.00 0.07 -0.04 2.15 1.90 1z3rA6 GLN 94 HB3 -0.39 0.02 0.15 -0.04 2.02 1.76 1z3rA6 GLN 94 HG2 -1.01 -0.00 -0.24 -0.04 2.40 1.10 1z3rA6 GLN 94 HG3 -0.34 -0.01 -0.08 -0.04 2.39 1.92 1z3rA6 GLN 94 HE21 -0.09 -0.02 -0.07 -0.04 6.97 6.75 1z3rA6 GLN 94 HE22 0.12 0.01 -0.04 -0.04 7.69 7.75 1z3rA6 TRP 95 H -0.09 0.60 0.28 -0.55 7.97 8.21 1z3rA6 TRP 95 HA -0.07 0.14 0.88 -0.75 4.62 4.81 1z3rA6 TRP 95 HB2 -0.04 0.02 -0.11 -0.04 3.23 3.06 1z3rA6 TRP 95 HB3 -0.07 0.12 0.15 -0.04 3.23 3.38 1z3rA6 TRP 95 HD1 -0.02 -0.01 -0.18 -0.04 7.22 6.97 1z3rA6 TRP 95 HE1 0.01 -0.05 -0.22 -0.04 10.20 9.89 1z3rA6 TRP 95 HE3 0.03 0.15 -0.06 -0.04 7.59 7.66 1z3rA6 TRP 95 HZ2 0.01 -0.11 -0.06 -0.04 7.44 7.24 1z3rA6 TRP 95 HZ3 0.02 0.05 0.08 -0.04 7.13 7.24 1z3rA6 TRP 95 HH2 0.01 -0.09 0.07 -0.04 7.19 7.14 1z3rA6 PHE 96 H -0.71 0.23 0.04 -0.55 8.34 7.35 1z3rA6 PHE 96 HA -0.45 0.13 0.61 -0.75 4.62 4.15 1z3rA6 PHE 96 HB2 -0.55 0.00 0.17 -0.04 3.15 2.73 1z3rA6 PHE 96 HB3 -0.35 0.02 0.01 -0.04 3.06 2.70 1z3rA6 PHE 96 HD2 -0.20 0.03 -0.03 -0.04 7.28 7.04 1z3rA6 PHE 96 HE2 -0.09 0.02 -0.04 -0.04 7.38 7.22 1z3rA6 PHE 96 HZ -0.07 0.00 -0.04 -0.04 7.32 7.16 1z3rA6 GLN 97 H -0.40 0.80 0.32 -0.55 8.47 8.65 1z3rA6 GLN 97 HA -0.08 -0.01 0.35 -0.75 4.36 3.86 1z3rA6 GLN 97 HB2 0.22 -0.01 -0.09 -0.04 2.15 2.22 1z3rA6 GLN 97 HB3 0.00 0.13 0.11 -0.04 2.02 2.22 1z3rA6 GLN 97 HG2 0.17 0.00 -0.76 -0.04 2.40 1.77 1z3rA6 GLN 97 HG3 0.12 -0.10 -0.61 -0.04 2.39 1.75 1z3rA6 GLN 97 HE21 0.14 0.34 0.01 -0.04 6.97 7.42 1z3rA6 GLN 97 HE22 0.17 0.10 -0.03 -0.04 7.69 7.90 1z3rA6 LYS 98 H 0.22 0.19 0.16 -0.55 8.42 8.43 1z3rA6 LYS 98 HA 0.03 0.11 0.80 -0.75 4.32 4.50 1z3rA6 LYS 98 HB2 0.04 -0.04 0.10 -0.04 1.87 1.93 1z3rA6 LYS 98 HB3 0.02 0.07 -0.02 -0.04 1.79 1.81 1z3rA6 LYS 98 HG2 0.18 0.02 0.04 -0.04 1.46 1.66 1z3rA6 LYS 98 HG3 0.15 -0.02 -0.08 -0.04 1.46 1.47 1z3rA6 LYS 98 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 1z3rA6 LYS 98 HD3 0.06 0.03 -0.00 -0.04 1.68 1.73 1z3rA6 LYS 98 HE2 0.06 0.05 -0.01 -0.04 2.99 3.05 1z3rA6 LYS 98 HE3 0.12 -0.00 0.01 -0.04 2.99 3.07 1z3rA6 GLY 99 H 0.04 0.08 0.07 -0.55 8.43 8.08 1z3rA6 GLY 99 HA2 0.05 0.05 0.25 -0.51 4.01 3.86 1z3rA6 GLY 99 HA3 0.06 0.25 0.36 -0.51 4.01 4.17