============================================================================= 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 -13.785 47.482 -17.601 -99.200 -91.000 PHE 15 1.000 -1.641 41.205 -20.666 -99.200 -91.000 TRP 17 1.040 3.700 34.240 -18.380 -99.200 -91.000 TRP6 17 1.020 1.339 33.815 -18.487 -99.200 -91.000 HIS 26 0.900 -8.438 22.452 -4.931 -99.200 -91.000 PHE 35 1.000 -2.014 45.379 -20.332 -99.200 -91.000 HIS 50 0.900 3.103 19.391 -28.687 -99.200 -91.000 PHE 74 1.000 -6.572 33.921 -9.574 -99.200 -91.000 TYR 87 0.840 -0.481 32.429 -27.251 -99.200 -91.000 HIS 93 0.900 4.038 28.265 -18.085 -99.200 -91.000 TRP 95 1.040 -1.157 23.440 -17.386 -99.200 -91.000 TRP6 95 1.020 -0.026 23.017 -15.317 -99.200 -91.000 PHE 96 1.000 5.042 19.950 -20.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3rA4 ILE 1 HA 0.04 -0.05 0.25 -0.75 4.18 3.66 1z3rA4 ILE 1 HB 0.03 -0.14 0.12 -0.04 1.89 1.87 1z3rA4 ILE 1 HG12 0.03 0.10 0.13 -0.04 1.49 1.71 1z3rA4 ILE 1 HG13 0.02 -0.04 0.06 -0.04 1.21 1.20 1z3rA4 ILE 1 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.81 1z3rA4 ILE 1 HD13 0.02 -0.01 0.09 -0.04 0.88 0.93 1z3rA4 SER 2 H 0.05 0.09 0.07 -0.55 8.46 8.12 1z3rA4 SER 2 HA 0.02 0.03 0.30 -0.75 4.49 4.09 1z3rA4 SER 2 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 1z3rA4 SER 2 HB3 0.03 -0.02 0.06 -0.04 3.93 3.95 1z3rA4 LYS 3 H 0.01 0.11 0.09 -0.55 8.42 8.08 1z3rA4 LYS 3 HA 0.06 0.11 0.53 -0.75 4.32 4.26 1z3rA4 LYS 3 HB2 0.01 -0.10 0.14 -0.04 1.87 1.88 1z3rA4 LYS 3 HB3 0.02 0.29 0.00 -0.04 1.79 2.06 1z3rA4 LYS 3 HG2 0.05 0.03 0.02 -0.04 1.46 1.52 1z3rA4 LYS 3 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.44 1z3rA4 LYS 3 HD2 0.07 0.07 -0.01 -0.04 1.69 1.77 1z3rA4 LYS 3 HD3 0.06 -0.01 0.05 -0.04 1.68 1.73 1z3rA4 LYS 3 HE2 0.08 0.01 0.02 -0.04 2.99 3.06 1z3rA4 LYS 3 HE3 0.09 -0.11 0.09 -0.04 2.99 3.02 1z3rA4 GLY 4 H 0.03 0.60 -0.30 -0.55 8.43 8.22 1z3rA4 GLY 4 HA2 -0.33 -0.08 0.17 -0.51 4.01 3.27 1z3rA4 GLY 4 HA3 -0.66 0.02 0.23 -0.51 4.01 3.09 1z3rA4 LEU 5 H -0.15 0.09 0.11 -0.55 8.37 7.88 1z3rA4 LEU 5 HA -0.07 0.15 0.43 -0.75 4.35 4.11 1z3rA4 LEU 5 HB2 -0.09 -0.07 0.06 -0.04 1.64 1.51 1z3rA4 LEU 5 HB3 -0.06 0.03 0.08 -0.04 1.64 1.66 1z3rA4 LEU 5 HG -0.04 -0.01 0.05 -0.04 1.64 1.59 1z3rA4 LEU 5 HD13 -0.03 0.04 0.08 -0.04 0.93 0.98 1z3rA4 LEU 5 HD23 -0.06 0.03 0.02 -0.04 0.89 0.84 1z3rA4 THR 6 H -0.29 -0.05 -0.37 -0.55 8.28 7.02 1z3rA4 THR 6 HA -0.06 0.16 0.48 -0.75 4.39 4.22 1z3rA4 THR 6 HB -0.05 0.02 0.01 -0.04 4.32 4.25 1z3rA4 THR 6 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.02 1z3rA4 TYR 7 H -0.21 0.19 -0.25 -0.55 8.29 7.47 1z3rA4 TYR 7 HA -0.00 0.03 0.36 -0.75 4.56 4.20 1z3rA4 TYR 7 HB2 -0.01 0.12 -0.16 -0.04 3.06 2.97 1z3rA4 TYR 7 HB3 -0.00 -0.00 -0.16 -0.04 2.98 2.78 1z3rA4 TYR 7 HD2 0.00 0.08 -0.14 -0.04 7.15 7.05 1z3rA4 TYR 7 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 1z3rA4 THR 8 H 0.12 0.08 0.10 -0.55 8.28 8.03 1z3rA4 THR 8 HA 0.04 0.09 0.46 -0.75 4.39 4.23 1z3rA4 THR 8 HB 0.03 0.07 0.04 -0.04 4.32 4.41 1z3rA4 THR 8 HG23 0.04 0.00 0.05 -0.04 1.22 1.27 1z3rA4 MET 9 H 0.02 0.08 0.14 -0.55 8.47 8.17 1z3rA4 MET 9 HA -0.00 0.22 0.55 -0.75 4.52 4.54 1z3rA4 MET 9 HB2 0.00 -0.08 0.10 -0.04 2.15 2.14 1z3rA4 MET 9 HB3 -0.01 0.07 0.04 -0.04 2.03 2.10 1z3rA4 MET 9 HG2 0.00 -0.06 0.10 -0.04 2.63 2.63 1z3rA4 MET 9 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 1z3rA4 MET 9 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.99 1z3rA4 CYS 10 H -0.05 0.77 0.25 -0.55 8.50 8.92 1z3rA4 CYS 10 HA -0.09 -0.00 0.41 -0.75 4.58 4.15 1z3rA4 CYS 10 HB2 -0.05 -0.02 -0.07 -0.04 2.97 2.79 1z3rA4 CYS 10 HB3 -1.52 -0.04 -0.11 -0.04 2.97 1.25 1z3rA4 ASP 11 H 0.25 0.08 0.12 -0.55 8.40 8.30 1z3rA4 ASP 11 HA 0.09 0.07 0.43 -0.75 4.63 4.47 1z3rA4 ASP 11 HB2 0.11 0.08 0.15 -0.04 2.71 3.00 1z3rA4 ASP 11 HB3 0.20 -0.04 0.14 -0.04 2.70 2.96 1z3rA4 LYS 12 H 0.08 0.21 0.21 -0.55 8.42 8.37 1z3rA4 LYS 12 HA 0.17 0.09 0.41 -0.75 4.32 4.23 1z3rA4 LYS 12 HB2 0.04 0.01 0.06 -0.04 1.87 1.94 1z3rA4 LYS 12 HB3 0.03 -0.04 0.02 -0.04 1.79 1.75 1z3rA4 LYS 12 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 1z3rA4 LYS 12 HG3 0.02 0.03 0.10 -0.04 1.46 1.56 1z3rA4 LYS 12 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.62 1z3rA4 LYS 12 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1z3rA4 LYS 12 HE2 -0.07 -0.12 -0.42 -0.04 2.99 2.35 1z3rA4 LYS 12 HE3 -0.15 0.17 -0.18 -0.04 2.99 2.78 1z3rA4 ALA 13 H 0.10 0.03 -0.52 -0.55 8.40 7.47 1z3rA4 ALA 13 HA 0.07 0.18 0.65 -0.75 4.34 4.48 1z3rA4 ALA 13 HB3 0.03 0.02 0.02 -0.04 1.41 1.43 1z3rA4 LYS 14 H 0.14 0.34 -0.09 -0.55 8.42 8.25 1z3rA4 LYS 14 HA -0.09 0.26 0.81 -0.75 4.32 4.55 1z3rA4 LYS 14 HB2 -0.34 -0.01 0.01 -0.04 1.87 1.49 1z3rA4 LYS 14 HB3 -0.45 -0.04 -0.01 -0.04 1.79 1.25 1z3rA4 LYS 14 HG2 -0.04 -0.17 -0.29 -0.04 1.46 0.92 1z3rA4 LYS 14 HG3 -0.18 -0.03 -0.09 -0.04 1.46 1.12 1z3rA4 LYS 14 HD2 -0.13 0.04 -0.10 -0.04 1.69 1.46 1z3rA4 LYS 14 HD3 -0.12 0.09 -0.06 -0.04 1.68 1.56 1z3rA4 LYS 14 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.88 1z3rA4 LYS 14 HE3 -0.03 0.05 -0.29 -0.04 2.99 2.68 1z3rA4 PHE 15 H 0.23 0.09 -0.04 -0.55 8.34 8.06 1z3rA4 PHE 15 HA 0.15 0.07 0.64 -0.75 4.62 4.72 1z3rA4 PHE 15 HB2 -0.13 0.04 0.05 -0.04 3.15 3.07 1z3rA4 PHE 15 HB3 -0.25 0.02 -0.09 -0.04 3.06 2.70 1z3rA4 PHE 15 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.10 1z3rA4 PHE 15 HE2 -0.26 0.02 -0.30 -0.04 7.38 6.80 1z3rA4 PHE 15 HZ -0.62 -0.02 -0.19 -0.04 7.32 6.45 1z3rA4 THR 16 H 0.17 0.46 0.34 -0.55 8.28 8.69 1z3rA4 THR 16 HA -0.04 0.08 0.61 -0.75 4.39 4.29 1z3rA4 THR 16 HB 0.06 0.02 0.01 -0.04 4.32 4.37 1z3rA4 THR 16 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1z3rA4 TRP 17 H 0.11 0.16 0.09 -0.55 7.97 7.78 1z3rA4 TRP 17 HA 0.01 0.12 0.62 -0.75 4.62 4.62 1z3rA4 TRP 17 HB2 0.00 0.00 0.13 -0.04 3.23 3.33 1z3rA4 TRP 17 HB3 -0.05 -0.03 -0.14 -0.04 3.23 2.98 1z3rA4 TRP 17 HD1 0.03 -0.01 0.02 -0.04 7.22 7.22 1z3rA4 TRP 17 HE1 0.04 0.38 -0.18 -0.04 10.20 10.40 1z3rA4 TRP 17 HE3 -0.08 0.14 -0.10 -0.04 7.59 7.51 1z3rA4 TRP 17 HZ2 -0.02 0.05 -0.33 -0.04 7.44 7.10 1z3rA4 TRP 17 HZ3 -0.14 -0.03 -0.21 -0.04 7.13 6.71 1z3rA4 TRP 17 HH2 -0.09 0.01 -0.46 -0.04 7.19 6.62 1z3rA4 LYS 18 H 0.27 0.46 0.44 -0.55 8.42 9.03 1z3rA4 LYS 18 HA 0.12 0.09 0.59 -0.75 4.32 4.37 1z3rA4 LYS 18 HB2 0.13 -0.09 -0.26 -0.04 1.87 1.61 1z3rA4 LYS 18 HB3 0.14 -0.03 -0.40 -0.04 1.79 1.46 1z3rA4 LYS 18 HG2 0.08 -0.01 -0.04 -0.04 1.46 1.45 1z3rA4 LYS 18 HG3 0.08 -0.02 -0.09 -0.04 1.46 1.39 1z3rA4 LYS 18 HD2 0.10 -0.02 -0.14 -0.04 1.69 1.58 1z3rA4 LYS 18 HD3 0.07 -0.03 -0.07 -0.04 1.68 1.61 1z3rA4 LYS 18 HE2 0.09 -0.01 -0.09 -0.04 2.99 2.94 1z3rA4 LYS 18 HE3 0.12 0.03 -0.10 -0.04 2.99 3.00 1z3rA4 ARG 19 H 0.19 0.62 0.05 -0.55 8.46 8.76 1z3rA4 ARG 19 HA -0.01 0.09 0.50 -0.75 4.34 4.17 1z3rA4 ARG 19 HB2 0.06 0.04 -0.14 -0.04 1.90 1.82 1z3rA4 ARG 19 HB3 0.05 -0.15 0.09 -0.04 1.80 1.74 1z3rA4 ARG 19 HG2 -0.09 0.21 -0.15 -0.04 1.67 1.60 1z3rA4 ARG 19 HG3 -0.01 0.00 -0.00 -0.04 1.67 1.62 1z3rA4 ARG 19 HD2 0.02 -0.07 -0.23 -0.04 3.22 2.90 1z3rA4 ARG 19 HD3 0.01 0.02 -0.10 -0.04 3.22 3.10 1z3rA4 ALA 20 H -0.19 0.13 -0.01 -0.55 8.40 7.78 1z3rA4 ALA 20 HA -1.26 0.06 0.53 -0.75 4.34 2.91 1z3rA4 ALA 20 HB3 -0.93 0.01 0.06 -0.04 1.41 0.50 1z3rA4 PRO 21 HA -0.52 0.25 0.38 -0.51 4.44 4.05 1z3rA4 PRO 21 HB2 -0.21 -0.02 -0.01 -0.04 2.28 1.99 1z3rA4 PRO 21 HB3 -0.48 0.01 -0.09 -0.04 2.02 1.41 1z3rA4 PRO 21 HG2 -0.41 0.05 -0.01 -0.04 2.03 1.62 1z3rA4 PRO 21 HG3 -0.48 0.03 -0.06 -0.04 2.03 1.47 1z3rA4 PRO 21 HD2 -1.84 0.06 0.13 -0.04 3.68 1.99 1z3rA4 PRO 21 HD3 -2.08 0.12 0.16 -0.04 3.65 1.81 1z3rA4 THR 22 H -0.54 0.71 0.36 -0.55 8.28 8.26 1z3rA4 THR 22 HA -0.89 0.05 0.75 -0.75 4.39 3.55 1z3rA4 THR 22 HB -0.15 0.07 -0.05 -0.04 4.32 4.14 1z3rA4 THR 22 HG23 -0.15 0.02 -0.06 -0.04 1.22 0.99 1z3rA4 ASP 23 H -0.24 0.13 0.19 -0.55 8.40 7.93 1z3rA4 ASP 23 HA -0.10 0.26 0.73 -0.75 4.63 4.77 1z3rA4 ASP 23 HB2 0.46 0.08 0.17 -0.04 2.71 3.38 1z3rA4 ASP 23 HB3 0.24 0.05 0.18 -0.04 2.70 3.13 1z3rA4 SER 24 H 0.03 0.48 0.38 -0.55 8.46 8.81 1z3rA4 SER 24 HA 0.06 0.18 0.59 -0.75 4.49 4.57 1z3rA4 SER 24 HB2 0.09 0.06 0.10 -0.04 3.95 4.17 1z3rA4 SER 24 HB3 0.03 0.08 0.03 -0.04 3.93 4.04 1z3rA4 GLY 25 H 0.09 -0.01 -0.10 -0.55 8.43 7.86 1z3rA4 GLY 25 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 1z3rA4 GLY 25 HA3 -0.02 0.19 0.60 -0.51 4.01 4.27 1z3rA4 HIS 26 H 0.17 -0.09 -0.24 -0.55 8.41 7.70 1z3rA4 HIS 26 HA 0.03 0.24 0.72 -0.75 4.63 4.87 1z3rA4 HIS 26 HB2 0.02 -0.04 -0.03 -0.04 3.26 3.17 1z3rA4 HIS 26 HB3 0.02 0.04 0.11 -0.04 3.20 3.34 1z3rA4 HIS 26 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.91 1z3rA4 HIS 26 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1z3rA4 ASP 27 H 0.09 -0.00 0.01 -0.55 8.40 7.95 1z3rA4 ASP 27 HA 0.12 0.09 0.33 -0.75 4.63 4.42 1z3rA4 ASP 27 HB2 0.07 0.17 -0.03 -0.04 2.71 2.88 1z3rA4 ASP 27 HB3 0.08 -0.02 0.28 -0.04 2.70 2.99 1z3rA4 THR 28 H 0.10 -0.17 -0.22 -0.55 8.28 7.45 1z3rA4 THR 28 HA 0.04 0.23 0.89 -0.75 4.39 4.80 1z3rA4 THR 28 HB 0.00 0.07 -0.03 -0.04 4.32 4.32 1z3rA4 THR 28 HG23 0.04 0.06 -0.15 -0.04 1.22 1.13 1z3rA4 VAL 29 H -0.06 0.92 0.36 -0.55 8.24 8.91 1z3rA4 VAL 29 HA -0.35 0.22 0.75 -0.75 4.13 3.98 1z3rA4 VAL 29 HB -0.22 -0.04 0.00 -0.04 2.12 1.82 1z3rA4 VAL 29 HG13 -1.00 0.00 -0.29 -0.04 0.97 -0.37 1z3rA4 VAL 29 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.70 1z3rA4 VAL 30 H -0.28 0.72 0.37 -0.55 8.24 8.50 1z3rA4 VAL 30 HA -0.27 0.22 1.03 -0.75 4.13 4.36 1z3rA4 VAL 30 HB 0.01 0.05 0.09 -0.04 2.12 2.23 1z3rA4 VAL 30 HG13 0.08 -0.03 -0.02 -0.04 0.97 0.96 1z3rA4 VAL 30 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.78 1z3rA4 MET 31 H -0.40 0.60 0.34 -0.55 8.47 8.47 1z3rA4 MET 31 HA -0.18 0.19 0.29 -0.75 4.52 4.07 1z3rA4 MET 31 HB2 -0.10 0.08 0.08 -0.04 2.15 2.17 1z3rA4 MET 31 HB3 -0.30 -0.03 -0.14 -0.04 2.03 1.52 1z3rA4 MET 31 HG2 -0.15 -0.06 -0.12 -0.04 2.63 2.26 1z3rA4 MET 31 HG3 0.16 0.01 -0.27 -0.04 2.56 2.41 1z3rA4 MET 31 HE3 -0.21 -0.01 -0.37 -0.04 2.10 1.46 1z3rA4 GLU 32 H 0.09 0.75 0.32 -0.55 8.60 9.21 1z3rA4 GLU 32 HA 0.08 0.29 1.03 -0.75 4.29 4.93 1z3rA4 GLU 32 HB2 0.18 -0.04 -0.30 -0.04 2.09 1.89 1z3rA4 GLU 32 HB3 0.14 -0.11 -0.07 -0.04 1.99 1.91 1z3rA4 GLU 32 HG2 0.17 0.10 0.03 -0.04 2.34 2.60 1z3rA4 GLU 32 HG3 0.35 -0.03 0.08 -0.04 2.34 2.70 1z3rA4 VAL 33 H 0.13 0.80 0.41 -0.55 8.24 9.04 1z3rA4 VAL 33 HA 0.18 -0.05 1.11 -0.75 4.13 4.61 1z3rA4 VAL 33 HB 0.20 0.04 0.03 -0.04 2.12 2.35 1z3rA4 VAL 33 HG13 -0.12 -0.02 -0.28 -0.04 0.97 0.51 1z3rA4 VAL 33 HG23 0.09 -0.00 -0.14 -0.04 0.95 0.86 1z3rA4 ALA 34 H 0.15 0.67 0.33 -0.55 8.40 9.01 1z3rA4 ALA 34 HA 0.12 0.14 0.72 -0.75 4.34 4.56 1z3rA4 ALA 34 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 1z3rA4 PHE 35 H 0.11 0.24 0.08 -0.55 8.34 8.22 1z3rA4 PHE 35 HA -0.31 0.11 0.74 -0.75 4.62 4.41 1z3rA4 PHE 35 HB2 -0.23 -0.03 -0.21 -0.04 3.15 2.64 1z3rA4 PHE 35 HB3 -0.16 0.08 0.04 -0.04 3.06 2.98 1z3rA4 PHE 35 HD2 -1.03 0.10 -0.22 -0.04 7.28 6.09 1z3rA4 PHE 35 HE2 -0.45 0.16 -0.12 -0.04 7.38 6.93 1z3rA4 PHE 35 HZ -0.23 -0.26 0.08 -0.04 7.32 6.87 1z3rA4 SER 36 H -0.51 0.69 0.25 -0.55 8.46 8.34 1z3rA4 SER 36 HA -0.32 0.08 0.33 -0.75 4.49 3.83 1z3rA4 SER 36 HB2 -0.30 -0.07 0.09 -0.04 3.95 3.63 1z3rA4 SER 36 HB3 -0.20 -0.05 0.14 -0.04 3.93 3.78 1z3rA4 GLY 37 H -2.28 -0.02 -0.40 -0.55 8.43 5.18 1z3rA4 GLY 37 HA2 -0.40 0.13 0.61 -0.51 4.01 3.84 1z3rA4 GLY 37 HA3 -0.72 -0.16 0.33 -0.51 4.01 2.95 1z3rA4 THR 38 H 0.01 -0.04 0.08 -0.55 8.28 7.79 1z3rA4 THR 38 HA -0.03 0.04 0.35 -0.75 4.39 4.00 1z3rA4 THR 38 HB 0.03 0.19 -0.18 -0.04 4.32 4.32 1z3rA4 THR 38 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.21 1z3rA4 LYS 39 H -0.03 0.25 0.15 -0.55 8.42 8.24 1z3rA4 LYS 39 HA -0.01 0.11 0.23 -0.75 4.32 3.89 1z3rA4 LYS 39 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.81 1z3rA4 LYS 39 HB3 -0.04 -0.19 -0.04 -0.04 1.79 1.48 1z3rA4 LYS 39 HG2 -0.02 0.05 -0.36 -0.04 1.46 1.08 1z3rA4 LYS 39 HG3 -0.01 -0.03 -0.15 -0.04 1.46 1.22 1z3rA4 LYS 39 HD2 0.04 0.02 -0.42 -0.04 1.69 1.30 1z3rA4 LYS 39 HD3 0.11 0.13 -0.00 -0.04 1.68 1.87 1z3rA4 LYS 39 HE2 0.01 -0.07 -0.07 -0.04 2.99 2.83 1z3rA4 LYS 39 HE3 0.16 -0.17 -0.06 -0.04 2.99 2.87 1z3rA4 PRO 40 HA -0.18 0.19 0.49 -0.51 4.44 4.44 1z3rA4 PRO 40 HB2 -1.27 0.05 -0.02 -0.04 2.28 0.99 1z3rA4 PRO 40 HB3 -0.62 -0.05 0.12 -0.04 2.02 1.44 1z3rA4 PRO 40 HG2 -0.58 -0.00 -0.03 -0.04 2.03 1.37 1z3rA4 PRO 40 HG3 -0.78 0.02 0.06 -0.04 2.03 1.28 1z3rA4 PRO 40 HD2 -0.16 0.11 0.32 -0.04 3.68 3.90 1z3rA4 PRO 40 HD3 -0.20 0.07 0.25 -0.04 3.65 3.73 1z3rA4 CYS 41 H -0.10 0.47 0.24 -0.55 8.50 8.56 1z3rA4 CYS 41 HA 0.01 0.06 0.10 -0.75 4.58 3.99 1z3rA4 CYS 41 HB2 -0.05 0.11 -0.12 -0.04 2.97 2.86 1z3rA4 CYS 41 HB3 -0.01 0.10 0.01 -0.04 2.97 3.03 1z3rA4 ARG 42 H 0.05 0.84 0.07 -0.55 8.46 8.87 1z3rA4 ARG 42 HA 0.05 0.16 0.83 -0.75 4.34 4.62 1z3rA4 ARG 42 HB2 0.06 0.09 -0.07 -0.04 1.90 1.94 1z3rA4 ARG 42 HB3 0.04 0.03 -0.19 -0.04 1.80 1.64 1z3rA4 ARG 42 HG2 -0.01 -0.14 -0.42 -0.04 1.67 1.05 1z3rA4 ARG 42 HG3 -0.01 0.19 -0.13 -0.04 1.67 1.69 1z3rA4 ARG 42 HD2 -0.01 -0.06 -0.08 -0.04 3.22 3.02 1z3rA4 ARG 42 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.08 1z3rA4 ILE 43 H -0.01 0.72 0.17 -0.55 8.25 8.59 1z3rA4 ILE 43 HA -0.01 0.03 0.30 -0.75 4.18 3.75 1z3rA4 ILE 43 HB -0.08 0.04 -0.07 -0.04 1.89 1.74 1z3rA4 ILE 43 HG12 0.10 -0.01 -0.24 -0.04 1.49 1.30 1z3rA4 ILE 43 HG13 0.01 -0.07 -0.35 -0.04 1.21 0.76 1z3rA4 ILE 43 HG23 -0.41 -0.01 -0.29 -0.04 0.93 0.18 1z3rA4 ILE 43 HD13 0.02 0.00 -0.25 -0.04 0.88 0.61 1z3rA4 PRO 44 HA -0.07 0.16 0.51 -0.51 4.44 4.53 1z3rA4 PRO 44 HB2 -0.09 0.01 0.17 -0.04 2.28 2.33 1z3rA4 PRO 44 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 1z3rA4 PRO 44 HG2 -0.16 -0.12 -0.01 -0.04 2.03 1.70 1z3rA4 PRO 44 HG3 0.06 0.20 -0.03 -0.04 2.03 2.21 1z3rA4 PRO 44 HD2 -0.08 0.01 0.04 -0.04 3.68 3.61 1z3rA4 PRO 44 HD3 -0.00 0.17 0.26 -0.04 3.65 4.03 1z3rA4 VAL 45 H -0.09 0.61 0.03 -0.55 8.24 8.24 1z3rA4 VAL 45 HA -0.07 0.30 0.71 -0.75 4.13 4.31 1z3rA4 VAL 45 HB -0.10 -0.01 -0.01 -0.04 2.12 1.96 1z3rA4 VAL 45 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1z3rA4 VAL 45 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.86 1z3rA4 ARG 46 H 0.06 0.54 0.30 -0.55 8.46 8.81 1z3rA4 ARG 46 HA 0.02 0.01 0.28 -0.75 4.34 3.90 1z3rA4 ARG 46 HB2 0.04 -0.07 0.06 -0.04 1.90 1.89 1z3rA4 ARG 46 HB3 -0.01 0.19 0.16 -0.04 1.80 2.09 1z3rA4 ARG 46 HG2 -0.02 0.00 -0.31 -0.04 1.67 1.30 1z3rA4 ARG 46 HG3 0.17 -0.04 -0.27 -0.04 1.67 1.49 1z3rA4 ARG 46 HD2 -0.10 0.04 -0.17 -0.04 3.22 2.95 1z3rA4 ARG 46 HD3 -0.12 0.00 -0.14 -0.04 3.22 2.93 1z3rA4 ALA 47 H 0.06 0.08 0.23 -0.55 8.40 8.23 1z3rA4 ALA 47 HA 0.12 0.25 0.76 -0.75 4.34 4.72 1z3rA4 ALA 47 HB3 0.07 -0.00 -0.11 -0.04 1.41 1.33 1z3rA4 VAL 48 H 0.10 0.77 0.11 -0.55 8.24 8.67 1z3rA4 VAL 48 HA 0.07 0.33 1.05 -0.75 4.13 4.83 1z3rA4 VAL 48 HB 0.09 0.15 0.07 -0.04 2.12 2.40 1z3rA4 VAL 48 HG13 0.17 0.07 -0.39 -0.04 0.97 0.78 1z3rA4 VAL 48 HG23 0.16 0.03 0.03 -0.04 0.95 1.13 1z3rA4 ALA 49 H 0.06 0.25 0.17 -0.55 8.40 8.33 1z3rA4 ALA 49 HA 0.06 0.12 0.57 -0.75 4.34 4.34 1z3rA4 ALA 49 HB3 0.06 0.02 0.06 -0.04 1.41 1.50 1z3rA4 HIS 50 H 0.14 0.66 0.33 -0.55 8.41 9.00 1z3rA4 HIS 50 HA 0.00 -0.03 0.33 -0.75 4.63 4.18 1z3rA4 HIS 50 HB2 0.00 0.05 0.18 -0.04 3.26 3.46 1z3rA4 HIS 50 HB3 0.01 -0.02 0.26 -0.04 3.20 3.41 1z3rA4 HIS 50 HD2 0.01 0.02 -0.16 -0.04 6.97 6.80 1z3rA4 HIS 50 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 1z3rA4 GLY 51 H -0.06 0.15 0.26 -0.55 8.43 8.23 1z3rA4 GLY 51 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.78 1z3rA4 GLY 51 HA3 0.05 0.17 0.77 -0.51 4.01 4.48 1z3rA4 ALA 52 H 0.02 0.62 0.03 -0.55 8.40 8.52 1z3rA4 ALA 52 HA 0.02 0.16 0.85 -0.75 4.34 4.61 1z3rA4 ALA 52 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 1z3rA4 PRO 53 HA 0.10 0.11 0.33 -0.51 4.44 4.46 1z3rA4 PRO 53 HB2 0.10 0.06 0.00 -0.04 2.28 2.41 1z3rA4 PRO 53 HB3 0.08 0.01 0.04 -0.04 2.02 2.12 1z3rA4 PRO 53 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 1z3rA4 PRO 53 HG3 0.03 0.05 0.00 -0.04 2.03 2.07 1z3rA4 PRO 53 HD2 0.02 0.15 0.13 -0.04 3.68 3.94 1z3rA4 PRO 53 HD3 0.01 0.10 -0.08 -0.04 3.65 3.63 1z3rA4 ASP 54 H 0.03 0.06 -0.39 -0.55 8.40 7.55 1z3rA4 ASP 54 HA 0.00 0.10 0.38 -0.75 4.63 4.36 1z3rA4 ASP 54 HB2 0.01 0.02 -0.07 -0.04 2.71 2.63 1z3rA4 ASP 54 HB3 0.00 0.02 0.06 -0.04 2.70 2.74 1z3rA4 VAL 55 H 0.03 0.31 -0.28 -0.55 8.24 7.75 1z3rA4 VAL 55 HA 0.01 0.12 0.77 -0.75 4.13 4.27 1z3rA4 VAL 55 HB 0.03 0.01 0.11 -0.04 2.12 2.22 1z3rA4 VAL 55 HG13 0.02 0.02 -0.15 -0.04 0.97 0.81 1z3rA4 VAL 55 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 1z3rA4 ASP 56 H 0.01 0.16 0.17 -0.55 8.40 8.20 1z3rA4 ASP 56 HA 0.04 0.20 0.77 -0.75 4.63 4.89 1z3rA4 ASP 56 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 1z3rA4 ASP 56 HB3 0.01 0.04 0.18 -0.04 2.70 2.89 1z3rA4 VAL 57 H 0.05 0.70 0.44 -0.55 8.24 8.88 1z3rA4 VAL 57 HA 0.03 0.17 0.75 -0.75 4.13 4.33 1z3rA4 VAL 57 HB 0.04 -0.01 0.15 -0.04 2.12 2.26 1z3rA4 VAL 57 HG13 0.04 0.04 -0.03 -0.04 0.97 0.98 1z3rA4 VAL 57 HG23 0.07 0.01 -0.22 -0.04 0.95 0.76 1z3rA4 ALA 58 H 0.03 -0.05 0.06 -0.55 8.40 7.90 1z3rA4 ALA 58 HA 0.03 0.15 0.45 -0.75 4.34 4.22 1z3rA4 ALA 58 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.33 1z3rA4 MET 59 H 0.02 0.76 0.34 -0.55 8.47 9.04 1z3rA4 MET 59 HA 0.01 0.12 0.85 -0.75 4.52 4.75 1z3rA4 MET 59 HB2 0.02 -0.05 0.22 -0.04 2.15 2.30 1z3rA4 MET 59 HB3 0.01 0.02 0.07 -0.04 2.03 2.09 1z3rA4 MET 59 HG2 0.01 -0.00 -0.06 -0.04 2.63 2.55 1z3rA4 MET 59 HG3 0.02 0.12 -0.18 -0.04 2.56 2.48 1z3rA4 MET 59 HE3 0.03 0.00 -0.18 -0.04 2.10 1.91 1z3rA4 LEU 60 H -0.01 0.19 0.03 -0.55 8.37 8.04 1z3rA4 LEU 60 HA -0.02 -0.04 0.58 -0.75 4.35 4.12 1z3rA4 LEU 60 HB2 -0.01 -0.05 0.11 -0.04 1.64 1.65 1z3rA4 LEU 60 HB3 -0.02 0.34 0.05 -0.04 1.64 1.97 1z3rA4 LEU 60 HG -0.02 -0.12 -0.10 -0.04 1.64 1.36 1z3rA4 LEU 60 HD13 -0.02 0.00 -0.00 -0.04 0.93 0.87 1z3rA4 LEU 60 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 1z3rA4 ILE 61 H -0.02 0.50 0.40 -0.55 8.25 8.58 1z3rA4 ILE 61 HA 0.00 0.12 0.70 -0.75 4.18 4.25 1z3rA4 ILE 61 HB -0.01 -0.08 -0.12 -0.04 1.89 1.65 1z3rA4 ILE 61 HG12 -0.01 -0.10 -0.19 -0.04 1.49 1.15 1z3rA4 ILE 61 HG13 0.01 -0.04 -0.18 -0.04 1.21 0.96 1z3rA4 ILE 61 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 1z3rA4 ILE 61 HD13 0.01 0.02 -0.16 -0.04 0.88 0.71 1z3rA4 THR 62 H -0.01 0.30 0.26 -0.55 8.28 8.28 1z3rA4 THR 62 HA 0.03 0.16 0.81 -0.75 4.39 4.64 1z3rA4 THR 62 HB 0.07 -0.10 0.12 -0.04 4.32 4.37 1z3rA4 THR 62 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.17 1z3rA4 PRO 63 HA 0.00 0.06 0.34 -0.51 4.44 4.34 1z3rA4 PRO 63 HB2 0.02 0.05 -0.06 -0.04 2.28 2.25 1z3rA4 PRO 63 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1z3rA4 PRO 63 HG2 0.02 -0.00 0.07 -0.04 2.03 2.08 1z3rA4 PRO 63 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1z3rA4 PRO 63 HD2 0.05 0.09 0.16 -0.04 3.68 3.94 1z3rA4 PRO 63 HD3 0.03 0.15 0.21 -0.04 3.65 3.99 1z3rA4 ASN 64 H -0.01 0.05 0.13 -0.55 8.53 8.16 1z3rA4 ASN 64 HA -0.02 0.05 0.40 -0.75 4.76 4.44 1z3rA4 ASN 64 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.94 1z3rA4 ASN 64 HB3 -0.02 0.01 0.16 -0.04 2.79 2.90 1z3rA4 ASN 64 HD21 -0.01 -0.03 -0.35 -0.04 7.03 6.60 1z3rA4 ASN 64 HD22 -0.01 0.10 -0.27 -0.04 7.74 7.52 1z3rA4 PRO 65 HA 0.01 0.08 0.27 -0.51 4.44 4.30 1z3rA4 PRO 65 HB2 -0.04 -0.05 -0.04 -0.04 2.28 2.11 1z3rA4 PRO 65 HB3 -0.05 0.10 0.17 -0.04 2.02 2.20 1z3rA4 PRO 65 HG2 -0.05 0.05 0.16 -0.04 2.03 2.15 1z3rA4 PRO 65 HG3 -0.06 -0.03 0.06 -0.04 2.03 1.96 1z3rA4 PRO 65 HD2 -0.03 0.05 0.22 -0.04 3.68 3.89 1z3rA4 PRO 65 HD3 -0.03 0.22 0.21 -0.04 3.65 4.00 1z3rA4 THR 66 H 0.05 0.19 0.29 -0.55 8.28 8.26 1z3rA4 THR 66 HA 0.05 0.14 1.04 -0.75 4.39 4.86 1z3rA4 THR 66 HB 0.16 -0.01 -0.01 -0.04 4.32 4.42 1z3rA4 THR 66 HG23 0.15 0.02 -0.31 -0.04 1.22 1.05 1z3rA4 MET 67 H 0.03 0.79 0.27 -0.55 8.47 9.02 1z3rA4 MET 67 HA 0.07 0.02 0.88 -0.75 4.52 4.74 1z3rA4 MET 67 HB2 0.02 -0.06 -0.10 -0.04 2.15 1.96 1z3rA4 MET 67 HB3 0.06 0.06 0.07 -0.04 2.03 2.18 1z3rA4 MET 67 HG2 0.12 -0.03 0.09 -0.04 2.63 2.77 1z3rA4 MET 67 HG3 0.20 -0.08 -0.08 -0.04 2.56 2.56 1z3rA4 MET 67 HE3 0.10 0.01 0.01 -0.04 2.10 2.18 1z3rA4 GLU 68 H 0.05 0.55 0.25 -0.55 8.60 8.90 1z3rA4 GLU 68 HA -0.05 0.05 0.89 -0.75 4.29 4.42 1z3rA4 GLU 68 HB2 0.03 0.06 -0.14 -0.04 2.09 2.00 1z3rA4 GLU 68 HB3 -0.00 -0.12 0.08 -0.04 1.99 1.90 1z3rA4 GLU 68 HG2 0.12 0.04 -0.13 -0.04 2.34 2.32 1z3rA4 GLU 68 HG3 0.06 -0.08 -0.36 -0.04 2.34 1.92 1z3rA4 ASN 69 H -0.04 0.12 0.15 -0.55 8.53 8.22 1z3rA4 ASN 69 HA -0.00 0.22 0.78 -0.75 4.76 5.00 1z3rA4 ASN 69 HB2 -0.01 0.03 0.15 -0.04 2.88 3.01 1z3rA4 ASN 69 HB3 -0.03 0.04 0.09 -0.04 2.79 2.85 1z3rA4 ASN 69 HD21 -0.03 0.03 0.00 -0.04 7.03 6.99 1z3rA4 ASN 69 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.64 1z3rA4 ASN 70 H 0.01 -0.03 -0.19 -0.55 8.53 7.77 1z3rA4 ASN 70 HA 0.01 0.17 0.71 -0.75 4.76 4.90 1z3rA4 ASN 70 HB2 0.02 0.02 0.15 -0.04 2.88 3.03 1z3rA4 ASN 70 HB3 0.01 -0.00 -0.13 -0.04 2.79 2.63 1z3rA4 ASN 70 HD21 -0.00 -0.10 -0.04 -0.04 7.03 6.85 1z3rA4 ASN 70 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 1z3rA4 GLY 71 H 0.03 0.23 -0.12 -0.55 8.43 8.02 1z3rA4 GLY 71 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1z3rA4 GLY 71 HA3 0.04 0.24 0.62 -0.51 4.01 4.41 1z3rA4 GLY 72 H 0.06 0.15 0.16 -0.55 8.43 8.25 1z3rA4 GLY 72 HA2 0.09 0.06 0.37 -0.51 4.01 4.03 1z3rA4 GLY 72 HA3 0.08 -0.03 0.56 -0.51 4.01 4.11 1z3rA4 GLY 73 H 0.09 0.77 0.50 -0.55 8.43 9.25 1z3rA4 GLY 73 HA2 0.11 -0.04 0.38 -0.51 4.01 3.96 1z3rA4 GLY 73 HA3 0.12 0.22 0.61 -0.51 4.01 4.45 1z3rA4 PHE 74 H 0.17 0.10 -0.05 -0.55 8.34 8.01 1z3rA4 PHE 74 HA 0.03 0.22 1.02 -0.75 4.62 5.14 1z3rA4 PHE 74 HB2 0.02 0.03 -0.03 -0.04 3.15 3.13 1z3rA4 PHE 74 HB3 0.01 -0.04 0.03 -0.04 3.06 3.03 1z3rA4 PHE 74 HD2 -0.00 -0.02 -0.10 -0.04 7.28 7.12 1z3rA4 PHE 74 HE2 -0.03 -0.04 -0.09 -0.04 7.38 7.18 1z3rA4 PHE 74 HZ -0.04 -0.05 -0.05 -0.04 7.32 7.15 1z3rA4 ILE 75 H -1.34 0.51 0.37 -0.55 8.25 7.25 1z3rA4 ILE 75 HA -0.29 0.14 0.78 -0.75 4.18 4.06 1z3rA4 ILE 75 HB -0.29 0.01 -0.01 -0.04 1.89 1.55 1z3rA4 ILE 75 HG12 -0.11 0.11 -0.39 -0.04 1.49 1.05 1z3rA4 ILE 75 HG13 -0.14 -0.01 -0.51 -0.04 1.21 0.51 1z3rA4 ILE 75 HG23 -0.14 0.00 -0.15 -0.04 0.93 0.60 1z3rA4 ILE 75 HD13 -0.08 -0.01 -0.21 -0.04 0.88 0.54 1z3rA4 GLU 76 H -0.19 0.28 0.22 -0.55 8.60 8.36 1z3rA4 GLU 76 HA -0.21 0.32 0.74 -0.75 4.29 4.38 1z3rA4 GLU 76 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.03 1z3rA4 GLU 76 HB3 -0.01 -0.11 0.09 -0.04 1.99 1.92 1z3rA4 GLU 76 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.09 1z3rA4 GLU 76 HG3 -0.04 0.03 -0.20 -0.04 2.34 2.08 1z3rA4 MET 77 H -0.11 0.75 0.31 -0.55 8.47 8.87 1z3rA4 MET 77 HA -0.03 0.07 0.82 -0.75 4.52 4.62 1z3rA4 MET 77 HB2 -0.02 -0.01 -0.14 -0.04 2.15 1.93 1z3rA4 MET 77 HB3 -0.05 0.02 -0.23 -0.04 2.03 1.74 1z3rA4 MET 77 HG2 -0.11 0.03 -0.14 -0.04 2.63 2.37 1z3rA4 MET 77 HG3 -0.08 -0.02 -0.16 -0.04 2.56 2.25 1z3rA4 MET 77 HE3 -0.03 0.00 -0.21 -0.04 2.10 1.82 1z3rA4 GLN 78 H 0.00 0.71 0.30 -0.55 8.47 8.93 1z3rA4 GLN 78 HA 0.04 0.08 0.85 -0.75 4.36 4.57 1z3rA4 GLN 78 HB2 0.03 -0.04 0.02 -0.04 2.15 2.12 1z3rA4 GLN 78 HB3 0.03 0.04 0.13 -0.04 2.02 2.17 1z3rA4 GLN 78 HG2 0.05 0.02 0.02 -0.04 2.40 2.44 1z3rA4 GLN 78 HG3 0.07 0.12 0.28 -0.04 2.39 2.81 1z3rA4 GLN 78 HE21 0.07 0.60 0.05 -0.04 6.97 7.65 1z3rA4 GLN 78 HE22 0.05 -0.07 -0.01 -0.04 7.69 7.62 1z3rA4 LEU 79 H 0.09 0.26 0.16 -0.55 8.37 8.33 1z3rA4 LEU 79 HA 0.06 0.29 0.73 -0.75 4.35 4.68 1z3rA4 LEU 79 HB2 0.19 -0.05 -0.20 -0.04 1.64 1.54 1z3rA4 LEU 79 HB3 0.14 0.13 -0.22 -0.04 1.64 1.65 1z3rA4 LEU 79 HG 0.08 0.04 -0.35 -0.04 1.64 1.37 1z3rA4 LEU 79 HD13 0.03 0.00 -0.45 -0.04 0.93 0.47 1z3rA4 LEU 79 HD23 0.21 -0.01 -0.23 -0.04 0.89 0.82 1z3rA4 PRO 80 HA 0.04 0.09 0.47 -0.51 4.44 4.53 1z3rA4 PRO 80 HB2 0.03 0.09 -0.06 -0.04 2.28 2.30 1z3rA4 PRO 80 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 1z3rA4 PRO 80 HG2 0.05 -0.03 -0.00 -0.04 2.03 2.01 1z3rA4 PRO 80 HG3 0.04 0.03 0.04 -0.04 2.03 2.11 1z3rA4 PRO 80 HD2 0.07 0.02 0.09 -0.04 3.68 3.82 1z3rA4 PRO 80 HD3 0.05 0.25 0.17 -0.04 3.65 4.08 1z3rA4 PRO 81 HA 0.01 0.13 0.35 -0.51 4.44 4.42 1z3rA4 PRO 81 HB2 0.00 0.00 0.09 -0.04 2.28 2.34 1z3rA4 PRO 81 HB3 0.00 0.03 0.11 -0.04 2.02 2.11 1z3rA4 PRO 81 HG2 0.02 -0.01 0.10 -0.04 2.03 2.09 1z3rA4 PRO 81 HG3 0.04 -0.02 -0.04 -0.04 2.03 1.98 1z3rA4 PRO 81 HD2 0.03 0.07 0.22 -0.04 3.68 3.95 1z3rA4 PRO 81 HD3 0.05 0.29 0.27 -0.04 3.65 4.22 1z3rA4 GLY 82 H -0.04 0.45 0.35 -0.55 8.43 8.65 1z3rA4 GLY 82 HA2 -0.03 -0.01 0.41 -0.51 4.01 3.88 1z3rA4 GLY 82 HA3 -0.00 0.14 0.35 -0.51 4.01 3.98 1z3rA4 ASP 83 H 0.01 0.18 0.17 -0.55 8.40 8.21 1z3rA4 ASP 83 HA -0.04 0.19 0.91 -0.75 4.63 4.93 1z3rA4 ASP 83 HB2 0.19 0.02 0.03 -0.04 2.71 2.90 1z3rA4 ASP 83 HB3 0.07 -0.02 0.18 -0.04 2.70 2.89 1z3rA4 ASN 84 H -0.09 0.68 0.21 -0.55 8.53 8.78 1z3rA4 ASN 84 HA 0.04 0.13 0.73 -0.75 4.76 4.91 1z3rA4 ASN 84 HB2 0.18 0.06 0.01 -0.04 2.88 3.09 1z3rA4 ASN 84 HB3 0.10 -0.06 -0.28 -0.04 2.79 2.51 1z3rA4 ASN 84 HD21 0.08 -0.01 -0.19 -0.04 7.03 6.87 1z3rA4 ASN 84 HD22 0.06 0.57 -0.22 -0.04 7.74 8.11 1z3rA4 ILE 85 H 0.01 0.77 0.19 -0.55 8.25 8.66 1z3rA4 ILE 85 HA -0.09 0.07 0.73 -0.75 4.18 4.13 1z3rA4 ILE 85 HB -0.07 0.07 0.14 -0.04 1.89 1.99 1z3rA4 ILE 85 HG12 -0.12 0.01 -0.06 -0.04 1.49 1.27 1z3rA4 ILE 85 HG13 -0.11 -0.08 -0.11 -0.04 1.21 0.87 1z3rA4 ILE 85 HG23 -0.32 -0.01 -0.22 -0.04 0.93 0.35 1z3rA4 ILE 85 HD13 -0.08 0.02 -0.08 -0.04 0.88 0.70 1z3rA4 ILE 86 H 0.01 0.76 0.39 -0.55 8.25 8.86 1z3rA4 ILE 86 HA 0.11 0.10 0.95 -0.75 4.18 4.59 1z3rA4 ILE 86 HB 0.04 0.04 0.14 -0.04 1.89 2.07 1z3rA4 ILE 86 HG12 0.09 -0.10 -0.16 -0.04 1.49 1.28 1z3rA4 ILE 86 HG13 0.15 0.15 -0.05 -0.04 1.21 1.42 1z3rA4 ILE 86 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 1z3rA4 ILE 86 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.64 1z3rA4 TYR 87 H 0.25 0.75 0.39 -0.55 8.29 9.13 1z3rA4 TYR 87 HA 0.15 0.18 0.69 -0.75 4.56 4.83 1z3rA4 TYR 87 HB2 0.02 -0.02 0.01 -0.04 3.06 3.03 1z3rA4 TYR 87 HB3 -0.03 0.08 -0.23 -0.04 2.98 2.76 1z3rA4 TYR 87 HD2 0.01 0.01 -0.43 -0.04 7.15 6.71 1z3rA4 TYR 87 HE2 0.02 0.03 -0.11 -0.04 6.85 6.75 1z3rA4 VAL 88 H 0.00 0.85 0.02 -0.55 8.24 8.56 1z3rA4 VAL 88 HA -0.32 0.15 0.26 -0.75 4.13 3.47 1z3rA4 VAL 88 HB -1.11 -0.02 -0.05 -0.04 2.12 0.90 1z3rA4 VAL 88 HG13 -1.56 -0.03 -0.18 -0.04 0.97 -0.85 1z3rA4 VAL 88 HG23 -0.20 0.00 -0.24 -0.04 0.95 0.47 1z3rA4 GLY 89 H -0.19 0.73 0.04 -0.55 8.43 8.46 1z3rA4 GLY 89 HA2 -0.07 0.02 0.37 -0.51 4.01 3.82 1z3rA4 GLY 89 HA3 0.01 0.06 0.79 -0.51 4.01 4.36 1z3rA4 GLU 90 H 0.06 0.57 0.38 -0.55 8.60 9.07 1z3rA4 GLU 90 HA 0.22 0.19 0.52 -0.75 4.29 4.47 1z3rA4 GLU 90 HB2 0.07 0.00 0.07 -0.04 2.09 2.19 1z3rA4 GLU 90 HB3 0.13 -0.02 0.07 -0.04 1.99 2.12 1z3rA4 GLU 90 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 1z3rA4 GLU 90 HG3 0.05 -0.04 0.01 -0.04 2.34 2.32 1z3rA4 LEU 91 H 0.04 0.21 0.12 -0.55 8.37 8.19 1z3rA4 LEU 91 HA 0.04 0.03 0.64 -0.75 4.35 4.30 1z3rA4 LEU 91 HB2 -0.08 -0.01 0.12 -0.04 1.64 1.63 1z3rA4 LEU 91 HB3 -0.37 0.16 0.12 -0.04 1.64 1.51 1z3rA4 LEU 91 HG -0.42 0.07 -0.14 -0.04 1.64 1.12 1z3rA4 LEU 91 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 1z3rA4 LEU 91 HD23 -0.83 -0.01 -0.28 -0.04 0.89 -0.26 1z3rA4 LYS 92 H 0.15 0.15 0.20 -0.55 8.42 8.36 1z3rA4 LYS 92 HA 0.27 0.27 0.87 -0.75 4.32 4.97 1z3rA4 LYS 92 HB2 -0.46 -0.06 -0.13 -0.04 1.87 1.19 1z3rA4 LYS 92 HB3 -0.74 0.07 -0.42 -0.04 1.79 0.66 1z3rA4 LYS 92 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 1z3rA4 LYS 92 HG3 -0.08 -0.07 -0.15 -0.04 1.46 1.12 1z3rA4 LYS 92 HD2 -0.18 -0.07 -0.10 -0.04 1.69 1.30 1z3rA4 LYS 92 HD3 -0.61 0.03 -0.14 -0.04 1.68 0.92 1z3rA4 LYS 92 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1z3rA4 LYS 92 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 1z3rA4 HIS 93 H 0.13 0.65 0.23 -0.55 8.41 8.87 1z3rA4 HIS 93 HA -0.03 0.02 0.56 -0.75 4.63 4.42 1z3rA4 HIS 93 HB2 -0.47 0.07 -0.06 -0.04 3.26 2.76 1z3rA4 HIS 93 HB3 -0.43 0.02 0.06 -0.04 3.20 2.80 1z3rA4 HIS 93 HD2 -0.22 -0.01 0.07 -0.04 6.97 6.76 1z3rA4 HIS 93 HE1 0.07 0.11 -0.03 -0.04 7.75 7.85 1z3rA4 GLN 94 H -0.42 0.15 0.12 -0.55 8.47 7.78 1z3rA4 GLN 94 HA -0.24 0.04 0.57 -0.75 4.36 3.97 1z3rA4 GLN 94 HB2 -0.22 -0.00 0.08 -0.04 2.15 1.96 1z3rA4 GLN 94 HB3 -0.39 0.02 0.15 -0.04 2.02 1.76 1z3rA4 GLN 94 HG2 -0.83 -0.01 -0.24 -0.04 2.40 1.29 1z3rA4 GLN 94 HG3 -0.27 -0.02 -0.13 -0.04 2.39 1.93 1z3rA4 GLN 94 HE21 0.11 -0.03 -0.09 -0.04 6.97 6.91 1z3rA4 GLN 94 HE22 0.13 0.02 -0.05 -0.04 7.69 7.75 1z3rA4 TRP 95 H -0.11 0.70 0.33 -0.55 7.97 8.34 1z3rA4 TRP 95 HA -0.33 0.13 0.84 -0.75 4.62 4.51 1z3rA4 TRP 95 HB2 -0.04 0.06 -0.10 -0.04 3.23 3.10 1z3rA4 TRP 95 HB3 -0.10 0.08 0.16 -0.04 3.23 3.33 1z3rA4 TRP 95 HD1 -0.03 -0.03 -0.19 -0.04 7.22 6.92 1z3rA4 TRP 95 HE1 0.00 -0.04 -0.22 -0.04 10.20 9.89 1z3rA4 TRP 95 HE3 0.02 0.14 0.01 -0.04 7.59 7.72 1z3rA4 TRP 95 HZ2 0.02 -0.08 -0.02 -0.04 7.44 7.32 1z3rA4 TRP 95 HZ3 0.03 0.02 0.11 -0.04 7.13 7.26 1z3rA4 TRP 95 HH2 0.03 -0.07 0.11 -0.04 7.19 7.22 1z3rA4 PHE 96 H -0.93 0.22 0.08 -0.55 8.34 7.15 1z3rA4 PHE 96 HA -0.42 0.12 0.75 -0.75 4.62 4.33 1z3rA4 PHE 96 HB2 -0.55 -0.00 0.18 -0.04 3.15 2.74 1z3rA4 PHE 96 HB3 -0.35 0.03 0.03 -0.04 3.06 2.73 1z3rA4 PHE 96 HD2 -0.20 0.01 -0.00 -0.04 7.28 7.05 1z3rA4 PHE 96 HE2 -0.09 0.00 -0.03 -0.04 7.38 7.22 1z3rA4 PHE 96 HZ -0.07 -0.00 -0.04 -0.04 7.32 7.17 1z3rA4 GLN 97 H -0.33 0.72 0.38 -0.55 8.47 8.69 1z3rA4 GLN 97 HA -0.25 -0.01 0.42 -0.75 4.36 3.77 1z3rA4 GLN 97 HB2 0.19 -0.01 -0.13 -0.04 2.15 2.15 1z3rA4 GLN 97 HB3 -0.00 0.09 0.05 -0.04 2.02 2.12 1z3rA4 GLN 97 HG2 0.15 0.01 -0.82 -0.04 2.40 1.70 1z3rA4 GLN 97 HG3 0.10 -0.14 -0.68 -0.04 2.39 1.63 1z3rA4 GLN 97 HE21 0.13 0.16 -0.09 -0.04 6.97 7.12 1z3rA4 GLN 97 HE22 0.19 0.15 -0.03 -0.04 7.69 7.96 1z3rA4 LYS 98 H 0.11 0.20 0.18 -0.55 8.42 8.36 1z3rA4 LYS 98 HA 0.00 0.08 0.77 -0.75 4.32 4.42 1z3rA4 LYS 98 HB2 -0.02 0.04 0.05 -0.04 1.87 1.90 1z3rA4 LYS 98 HB3 0.07 -0.03 0.15 -0.04 1.79 1.94 1z3rA4 LYS 98 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 1z3rA4 LYS 98 HG3 0.07 -0.04 -0.22 -0.04 1.46 1.23 1z3rA4 LYS 98 HD2 0.02 -0.04 0.06 -0.04 1.69 1.69 1z3rA4 LYS 98 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1z3rA4 LYS 98 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1z3rA4 LYS 98 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 1z3rA4 GLY 99 H 0.03 0.18 0.05 -0.55 8.43 8.14 1z3rA4 GLY 99 HA2 0.06 0.09 0.26 -0.51 4.01 3.91 1z3rA4 GLY 99 HA3 0.06 0.18 0.25 -0.51 4.01 3.99