============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 8 0.900 -8.479 10.132 -0.441 -99.200 -91.000 PHE 15 1.000 -0.875 -0.423 3.478 -99.200 -91.000 TRP 19 1.040 -2.730 15.693 10.473 -99.200 -91.000 TRP6 19 1.020 -3.681 13.828 11.563 -99.200 -91.000 TYR 25 0.840 -0.556 6.167 1.638 -99.200 -91.000 PHE 28 1.000 6.714 -3.324 6.431 -99.200 -91.000 PHE 35 1.000 11.377 -11.187 3.011 -99.200 -91.000 PHE 41 1.000 5.293 1.512 -3.904 -99.200 -91.000 TRP 50 1.040 2.572 -4.956 -3.132 -99.200 -91.000 TRP6 50 1.020 3.331 -4.930 -5.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d35A5 THR 1 HA -0.01 -0.02 0.16 -0.75 4.39 3.77 2d35A5 THR 1 HB -0.01 -0.01 -0.07 -0.04 4.32 4.19 2d35A5 THR 1 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.19 2d35A5 GLU 2 H -0.00 0.10 0.05 -0.55 8.60 8.20 2d35A5 GLU 2 HA -0.01 0.04 0.42 -0.75 4.29 3.99 2d35A5 GLU 2 HB2 -0.00 -0.07 -0.00 -0.04 2.09 1.98 2d35A5 GLU 2 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.02 2d35A5 GLU 2 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 2d35A5 GLU 2 HG3 -0.00 0.06 0.11 -0.04 2.34 2.47 2d35A5 PRO 3 HA -0.01 0.11 0.45 -0.51 4.44 4.49 2d35A5 PRO 3 HB2 -0.01 0.10 -0.01 -0.04 2.28 2.32 2d35A5 PRO 3 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2d35A5 PRO 3 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.03 2d35A5 PRO 3 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 2d35A5 PRO 3 HD2 -0.01 -0.00 0.23 -0.04 3.68 3.86 2d35A5 PRO 3 HD3 -0.01 0.21 0.23 -0.04 3.65 4.05 2d35A5 ALA 4 H -0.01 -0.01 -0.07 -0.55 8.40 7.77 2d35A5 ALA 4 HA -0.00 -0.04 0.29 -0.75 4.34 3.83 2d35A5 ALA 4 HB3 -0.00 0.02 -0.17 -0.04 1.41 1.22 2d35A5 PRO 5 HA -0.00 0.01 0.36 -0.51 4.44 4.29 2d35A5 PRO 5 HB2 -0.00 0.02 0.15 -0.04 2.28 2.41 2d35A5 PRO 5 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 2d35A5 PRO 5 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2d35A5 PRO 5 HG3 -0.00 0.01 0.09 -0.04 2.03 2.08 2d35A5 PRO 5 HD2 -0.00 0.11 0.16 -0.04 3.68 3.91 2d35A5 PRO 5 HD3 -0.00 0.04 0.17 -0.04 3.65 3.81 2d35A5 PRO 6 HA -0.00 0.12 0.38 -0.51 4.44 4.42 2d35A5 PRO 6 HB2 -0.01 0.04 0.08 -0.04 2.28 2.35 2d35A5 PRO 6 HB3 -0.02 0.05 0.12 -0.04 2.02 2.14 2d35A5 PRO 6 HG2 0.00 -0.01 -0.04 -0.04 2.03 1.94 2d35A5 PRO 6 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.01 2d35A5 PRO 6 HD2 -0.00 -0.02 0.17 -0.04 3.68 3.78 2d35A5 PRO 6 HD3 -0.01 0.27 0.16 -0.04 3.65 4.03 2d35A5 GLU 7 H -0.00 0.09 0.10 -0.55 8.60 8.24 2d35A5 GLU 7 HA 0.03 0.20 0.76 -0.75 4.29 4.53 2d35A5 GLU 7 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 2d35A5 GLU 7 HB3 0.01 -0.01 -0.15 -0.04 1.99 1.81 2d35A5 GLU 7 HG2 0.05 0.03 0.02 -0.04 2.34 2.39 2d35A5 GLU 7 HG3 0.05 -0.08 0.14 -0.04 2.34 2.41 2d35A5 HIS 8 H 0.12 0.12 0.11 -0.55 8.41 8.22 2d35A5 HIS 8 HA -0.03 0.14 0.56 -0.75 4.63 4.55 2d35A5 HIS 8 HB2 0.01 0.04 0.12 -0.04 3.26 3.39 2d35A5 HIS 8 HB3 0.02 -0.05 0.11 -0.04 3.20 3.23 2d35A5 HIS 8 HD2 0.04 -0.01 -0.03 -0.04 6.97 6.93 2d35A5 HIS 8 HE1 0.01 0.01 0.00 -0.04 7.75 7.72 2d35A5 ALA 9 H 0.10 0.11 0.08 -0.55 8.40 8.13 2d35A5 ALA 9 HA -0.07 0.11 0.82 -0.75 4.34 4.45 2d35A5 ALA 9 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 2d35A5 ILE 10 H -0.05 0.16 -0.02 -0.55 8.25 7.79 2d35A5 ILE 10 HA 0.04 0.22 0.87 -0.75 4.18 4.56 2d35A5 ILE 10 HB -0.06 -0.05 0.16 -0.04 1.89 1.91 2d35A5 ILE 10 HG12 -0.02 0.04 -0.17 -0.04 1.49 1.30 2d35A5 ILE 10 HG13 -0.03 -0.11 -0.95 -0.04 1.21 0.07 2d35A5 ILE 10 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 2d35A5 ILE 10 HD13 -0.12 0.04 -0.18 -0.04 0.88 0.57 2d35A5 LYS 11 H 0.08 0.20 -0.03 -0.55 8.42 8.11 2d35A5 LYS 11 HA 0.13 0.27 0.75 -0.75 4.32 4.72 2d35A5 LYS 11 HB2 0.06 -0.05 0.16 -0.04 1.87 2.00 2d35A5 LYS 11 HB3 0.04 0.03 0.10 -0.04 1.79 1.93 2d35A5 LYS 11 HG2 0.04 0.01 -0.11 -0.04 1.46 1.35 2d35A5 LYS 11 HG3 0.07 -0.09 0.10 -0.04 1.46 1.50 2d35A5 LYS 11 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 2d35A5 LYS 11 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 2d35A5 LYS 11 HE2 0.05 -0.00 0.03 -0.04 2.99 3.02 2d35A5 LYS 11 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 2d35A5 MET 12 H 0.23 0.08 0.21 -0.55 8.47 8.45 2d35A5 MET 12 HA 0.06 0.28 0.90 -0.75 4.52 5.00 2d35A5 MET 12 HB2 0.39 0.02 0.06 -0.04 2.15 2.58 2d35A5 MET 12 HB3 0.24 -0.06 0.13 -0.04 2.03 2.30 2d35A5 MET 12 HG2 0.12 0.01 -0.01 -0.04 2.63 2.71 2d35A5 MET 12 HG3 0.08 0.08 0.02 -0.04 2.56 2.70 2d35A5 MET 12 HE3 0.06 0.03 -0.16 -0.04 2.10 1.99 2d35A5 ASP 13 H -0.36 0.03 0.19 -0.55 8.40 7.71 2d35A5 ASP 13 HA -0.12 0.20 0.65 -0.75 4.63 4.61 2d35A5 ASP 13 HB2 -0.69 -0.08 0.24 -0.04 2.71 2.14 2d35A5 ASP 13 HB3 -0.29 0.05 0.15 -0.04 2.70 2.57 2d35A5 SER 14 H -1.36 -0.13 0.14 -0.55 8.46 6.57 2d35A5 SER 14 HA -0.19 0.13 0.27 -0.75 4.49 3.96 2d35A5 SER 14 HB2 -0.09 0.23 -0.02 -0.04 3.95 4.03 2d35A5 SER 14 HB3 -0.27 0.13 0.05 -0.04 3.93 3.80 2d35A5 PHE 15 H -0.50 -0.07 0.18 -0.55 8.34 7.39 2d35A5 PHE 15 HA 0.23 0.27 1.03 -0.75 4.62 5.40 2d35A5 PHE 15 HB2 0.01 0.31 0.21 -0.04 3.15 3.63 2d35A5 PHE 15 HB3 0.11 -0.00 0.10 -0.04 3.06 3.23 2d35A5 PHE 15 HD2 0.05 0.08 0.08 -0.04 7.28 7.45 2d35A5 PHE 15 HE2 -0.01 0.03 -0.30 -0.04 7.38 7.07 2d35A5 PHE 15 HZ 0.02 0.06 -0.03 -0.04 7.32 7.34 2d35A5 ARG 16 H 0.28 0.60 0.19 -0.55 8.46 8.98 2d35A5 ARG 16 HA 0.15 -0.03 0.57 -0.75 4.34 4.27 2d35A5 ARG 16 HB2 0.03 0.02 -0.38 -0.04 1.90 1.53 2d35A5 ARG 16 HB3 -0.04 0.00 0.01 -0.04 1.80 1.73 2d35A5 ARG 16 HG2 0.02 -0.06 0.06 -0.04 1.67 1.64 2d35A5 ARG 16 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.56 2d35A5 ARG 16 HD2 -0.17 -0.02 -0.39 -0.04 3.22 2.59 2d35A5 ARG 16 HD3 -0.14 0.05 -0.04 -0.04 3.22 3.04 2d35A5 ASP 17 H 0.14 0.06 0.07 -0.55 8.40 8.12 2d35A5 ASP 17 HA -0.01 -0.01 0.56 -0.75 4.63 4.41 2d35A5 ASP 17 HB2 0.03 0.15 0.13 -0.04 2.71 2.99 2d35A5 ASP 17 HB3 0.15 -0.01 0.08 -0.04 2.70 2.89 2d35A5 VAL 18 H -0.12 0.45 0.03 -0.55 8.24 8.05 2d35A5 VAL 18 HA -0.61 0.22 0.84 -0.75 4.13 3.84 2d35A5 VAL 18 HB -0.17 -0.18 -0.12 -0.04 2.12 1.61 2d35A5 VAL 18 HG13 -0.40 0.00 -0.10 -0.04 0.97 0.44 2d35A5 VAL 18 HG23 -0.25 0.02 -0.14 -0.04 0.95 0.54 2d35A5 TRP 19 H -1.10 0.20 0.08 -0.55 7.97 6.60 2d35A5 TRP 19 HA 0.03 0.11 0.61 -0.75 4.62 4.62 2d35A5 TRP 19 HB2 0.02 0.05 0.07 -0.04 3.23 3.32 2d35A5 TRP 19 HB3 0.03 0.03 0.06 -0.04 3.23 3.31 2d35A5 TRP 19 HD1 0.01 0.01 0.17 -0.04 7.22 7.37 2d35A5 TRP 19 HE1 0.01 0.01 0.04 -0.04 10.20 10.22 2d35A5 TRP 19 HE3 0.03 0.00 -0.01 -0.04 7.59 7.56 2d35A5 TRP 19 HZ2 0.01 0.01 0.02 -0.04 7.44 7.43 2d35A5 TRP 19 HZ3 0.02 0.01 -0.00 -0.04 7.13 7.12 2d35A5 TRP 19 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 2d35A5 MET 20 H 0.13 0.30 0.08 -0.55 8.47 8.43 2d35A5 MET 20 HA 0.11 0.06 0.36 -0.75 4.52 4.29 2d35A5 MET 20 HB2 0.14 0.27 0.40 -0.04 2.15 2.92 2d35A5 MET 20 HB3 0.05 -0.20 -0.26 -0.04 2.03 1.58 2d35A5 MET 20 HG2 0.03 -0.04 -0.17 -0.04 2.63 2.41 2d35A5 MET 20 HG3 0.05 0.02 -0.11 -0.04 2.56 2.47 2d35A5 MET 20 HE3 0.08 0.02 0.04 -0.04 2.10 2.20 2d35A5 LEU 21 H 0.01 0.03 -0.01 -0.55 8.37 7.86 2d35A5 LEU 21 HA 0.03 0.09 0.38 -0.75 4.35 4.10 2d35A5 LEU 21 HB2 0.03 0.10 -0.40 -0.04 1.64 1.32 2d35A5 LEU 21 HB3 0.01 -0.03 0.12 -0.04 1.64 1.70 2d35A5 LEU 21 HG 0.02 -0.02 0.15 -0.04 1.64 1.75 2d35A5 LEU 21 HD13 0.04 0.01 0.16 -0.04 0.93 1.10 2d35A5 LEU 21 HD23 0.02 -0.01 0.05 -0.04 0.89 0.90 2d35A5 ARG 22 H -0.03 0.15 0.18 -0.55 8.46 8.21 2d35A5 ARG 22 HA -0.06 0.28 0.78 -0.75 4.34 4.59 2d35A5 ARG 22 HB2 -0.08 -0.08 -0.09 -0.04 1.90 1.61 2d35A5 ARG 22 HB3 -0.13 -0.05 0.09 -0.04 1.80 1.67 2d35A5 ARG 22 HG2 -0.08 -0.02 0.03 -0.04 1.67 1.56 2d35A5 ARG 22 HG3 -0.05 0.18 0.11 -0.04 1.67 1.87 2d35A5 ARG 22 HD2 -0.03 0.03 -0.16 -0.04 3.22 3.02 2d35A5 ARG 22 HD3 -0.05 -0.03 -0.08 -0.04 3.22 3.01 2d35A5 GLY 23 H -0.18 0.16 0.03 -0.55 8.43 7.90 2d35A5 GLY 23 HA2 -0.28 0.05 0.47 -0.51 4.01 3.74 2d35A5 GLY 23 HA3 -0.23 0.13 0.67 -0.51 4.01 4.06 2d35A5 LYS 24 H -0.37 0.24 0.19 -0.55 8.42 7.92 2d35A5 LYS 24 HA -0.40 0.26 0.81 -0.75 4.32 4.24 2d35A5 LYS 24 HB2 -0.17 0.05 0.13 -0.04 1.87 1.84 2d35A5 LYS 24 HB3 -0.15 0.00 0.06 -0.04 1.79 1.66 2d35A5 LYS 24 HG2 -0.16 0.05 -0.03 -0.04 1.46 1.28 2d35A5 LYS 24 HG3 -0.20 -0.13 0.05 -0.04 1.46 1.14 2d35A5 LYS 24 HD2 -0.12 0.01 0.02 -0.04 1.69 1.56 2d35A5 LYS 24 HD3 -0.10 0.03 0.02 -0.04 1.68 1.58 2d35A5 LYS 24 HE2 -0.10 -0.03 -0.01 -0.04 2.99 2.81 2d35A5 LYS 24 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 2d35A5 TYR 25 H -0.13 0.33 0.19 -0.55 8.29 8.13 2d35A5 TYR 25 HA 0.25 0.15 0.85 -0.75 4.56 5.06 2d35A5 TYR 25 HB2 0.08 -0.04 0.00 -0.04 3.06 3.06 2d35A5 TYR 25 HB3 0.16 -0.04 -0.02 -0.04 2.98 3.03 2d35A5 TYR 25 HD2 0.08 -0.18 -0.28 -0.04 7.15 6.72 2d35A5 TYR 25 HE2 -0.03 -0.03 -0.47 -0.04 6.85 6.28 2d35A5 VAL 26 H 0.15 0.33 -0.02 -0.55 8.24 8.15 2d35A5 VAL 26 HA 0.07 0.34 0.81 -0.75 4.13 4.58 2d35A5 VAL 26 HB -0.07 -0.10 -0.19 -0.04 2.12 1.72 2d35A5 VAL 26 HG13 -0.11 0.00 -0.06 -0.04 0.97 0.76 2d35A5 VAL 26 HG23 -0.30 -0.01 -0.10 -0.04 0.95 0.49 2d35A5 ALA 27 H -0.07 0.43 0.21 -0.55 8.40 8.43 2d35A5 ALA 27 HA -0.38 0.12 0.95 -0.75 4.34 4.28 2d35A5 ALA 27 HB3 0.40 -0.00 0.02 -0.04 1.41 1.78 2d35A5 PHE 28 H -0.08 0.19 0.12 -0.55 8.34 8.01 2d35A5 PHE 28 HA 0.12 0.21 0.99 -0.75 4.62 5.19 2d35A5 PHE 28 HB2 -0.00 0.01 0.11 -0.04 3.15 3.23 2d35A5 PHE 28 HB3 -0.01 0.03 -0.02 -0.04 3.06 3.01 2d35A5 PHE 28 HD2 -0.00 0.03 -0.07 -0.04 7.28 7.20 2d35A5 PHE 28 HE2 -0.03 0.02 -0.13 -0.04 7.38 7.19 2d35A5 PHE 28 HZ -0.03 -0.01 -0.13 -0.04 7.32 7.11 2d35A5 VAL 29 H 0.26 0.43 0.18 -0.55 8.24 8.56 2d35A5 VAL 29 HA 0.14 0.19 0.93 -0.75 4.13 4.63 2d35A5 VAL 29 HB 0.10 0.04 -0.06 -0.04 2.12 2.16 2d35A5 VAL 29 HG13 0.13 0.03 -0.12 -0.04 0.97 0.96 2d35A5 VAL 29 HG23 0.17 0.04 0.08 -0.04 0.95 1.20 2d35A5 LEU 30 H 0.10 0.27 0.12 -0.55 8.37 8.32 2d35A5 LEU 30 HA 0.25 0.09 0.92 -0.75 4.35 4.86 2d35A5 LEU 30 HB2 0.14 0.01 -0.15 -0.04 1.64 1.60 2d35A5 LEU 30 HB3 0.09 0.05 -0.15 -0.04 1.64 1.58 2d35A5 LEU 30 HG 0.06 0.01 0.13 -0.04 1.64 1.80 2d35A5 LEU 30 HD13 0.03 0.02 -0.04 -0.04 0.93 0.89 2d35A5 LEU 30 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2d35A5 MET 31 H 0.13 0.44 -0.09 -0.55 8.47 8.39 2d35A5 MET 31 HA 0.04 0.23 0.76 -0.75 4.52 4.80 2d35A5 MET 31 HB2 0.03 0.08 0.29 -0.04 2.15 2.52 2d35A5 MET 31 HB3 0.02 -0.16 0.31 -0.04 2.03 2.16 2d35A5 MET 31 HG2 0.02 0.04 -0.07 -0.04 2.63 2.58 2d35A5 MET 31 HG3 0.06 -0.11 -0.05 -0.04 2.56 2.41 2d35A5 MET 31 HE3 0.01 -0.05 -0.11 -0.04 2.10 1.92 2d35A5 GLY 32 H 0.07 0.20 -0.74 -0.55 8.43 7.41 2d35A5 GLY 32 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 2d35A5 GLY 32 HA3 0.04 0.17 0.57 -0.51 4.01 4.27 2d35A5 GLU 33 H 0.04 0.40 -0.37 -0.55 8.60 8.13 2d35A5 GLU 33 HA 0.06 0.22 0.90 -0.75 4.29 4.72 2d35A5 GLU 33 HB2 0.02 0.03 0.05 -0.04 2.09 2.15 2d35A5 GLU 33 HB3 0.01 0.01 -0.01 -0.04 1.99 1.95 2d35A5 GLU 33 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 2d35A5 GLU 33 HG3 0.02 0.00 0.07 -0.04 2.34 2.40 2d35A5 SER 34 H 0.02 0.14 0.03 -0.55 8.46 8.10 2d35A5 SER 34 HA -0.15 0.20 0.91 -0.75 4.49 4.70 2d35A5 SER 34 HB2 -0.03 0.01 0.13 -0.04 3.95 4.02 2d35A5 SER 34 HB3 -0.09 0.06 -0.00 -0.04 3.93 3.86 2d35A5 PHE 35 H -0.56 0.25 0.14 -0.55 8.34 7.62 2d35A5 PHE 35 HA 0.06 0.03 1.04 -0.75 4.62 4.99 2d35A5 PHE 35 HB2 0.09 0.26 0.00 -0.04 3.15 3.46 2d35A5 PHE 35 HB3 0.05 -0.13 -0.03 -0.04 3.06 2.91 2d35A5 PHE 35 HD2 0.07 0.02 -0.26 -0.04 7.28 7.06 2d35A5 PHE 35 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 2d35A5 PHE 35 HZ 0.03 0.00 -0.00 -0.04 7.32 7.31 2d35A5 LEU 36 H 0.24 0.35 0.21 -0.55 8.37 8.63 2d35A5 LEU 36 HA 0.19 0.12 0.81 -0.75 4.35 4.72 2d35A5 LEU 36 HB2 0.12 -0.01 0.10 -0.04 1.64 1.82 2d35A5 LEU 36 HB3 0.35 -0.02 -0.02 -0.04 1.64 1.91 2d35A5 LEU 36 HG 0.00 0.01 -0.05 -0.04 1.64 1.57 2d35A5 LEU 36 HD13 0.36 -0.01 -0.03 -0.04 0.93 1.21 2d35A5 LEU 36 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 2d35A5 ARG 37 H 0.27 0.21 0.15 -0.55 8.46 8.54 2d35A5 ARG 37 HA 0.33 0.14 0.88 -0.75 4.34 4.94 2d35A5 ARG 37 HB2 0.26 0.01 0.17 -0.04 1.90 2.30 2d35A5 ARG 37 HB3 0.21 0.00 -0.01 -0.04 1.80 1.96 2d35A5 ARG 37 HG2 0.45 -0.01 -0.21 -0.04 1.67 1.86 2d35A5 ARG 37 HG3 0.47 0.01 -0.04 -0.04 1.67 2.08 2d35A5 ARG 37 HD2 0.34 0.03 -0.05 -0.04 3.22 3.50 2d35A5 ARG 37 HD3 0.11 -0.01 -0.07 -0.04 3.22 3.22 2d35A5 SER 38 H 0.18 0.39 0.18 -0.55 8.46 8.66 2d35A5 SER 38 HA 0.01 0.21 0.95 -0.75 4.49 4.90 2d35A5 SER 38 HB2 -0.15 0.04 0.10 -0.04 3.95 3.90 2d35A5 SER 38 HB3 -0.43 -0.00 -0.02 -0.04 3.93 3.44 2d35A5 PRO 39 HA -0.09 -0.01 0.31 -0.51 4.44 4.14 2d35A5 PRO 39 HB2 -0.47 0.08 -0.06 -0.04 2.28 1.79 2d35A5 PRO 39 HB3 -0.17 -0.01 0.11 -0.04 2.02 1.90 2d35A5 PRO 39 HG2 -0.15 0.04 0.06 -0.04 2.03 1.93 2d35A5 PRO 39 HG3 -0.06 0.02 0.04 -0.04 2.03 1.99 2d35A5 PRO 39 HD2 -0.15 0.08 0.20 -0.04 3.68 3.77 2d35A5 PRO 39 HD3 -0.00 0.34 -0.02 -0.04 3.65 3.93 2d35A5 ALA 40 H -0.15 0.05 0.13 -0.55 8.40 7.88 2d35A5 ALA 40 HA -0.07 0.15 0.24 -0.75 4.34 3.91 2d35A5 ALA 40 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 2d35A5 PHE 41 H 0.12 0.80 0.48 -0.55 8.34 9.18 2d35A5 PHE 41 HA -0.05 0.21 0.87 -0.75 4.62 4.89 2d35A5 PHE 41 HB2 -0.03 0.08 0.19 -0.04 3.15 3.35 2d35A5 PHE 41 HB3 -0.04 -0.22 0.21 -0.04 3.06 2.97 2d35A5 PHE 41 HD2 -0.16 -0.02 0.04 -0.04 7.28 7.10 2d35A5 PHE 41 HE2 -0.36 -0.05 -0.03 -0.04 7.38 6.91 2d35A5 PHE 41 HZ -0.33 -0.01 -0.02 -0.04 7.32 6.92 2d35A5 THR 42 H 0.25 0.16 0.14 -0.55 8.28 8.28 2d35A5 THR 42 HA 0.07 0.36 0.91 -0.75 4.39 4.97 2d35A5 THR 42 HB 0.06 0.01 0.23 -0.04 4.32 4.58 2d35A5 THR 42 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2d35A5 VAL 43 H 0.32 0.13 -0.24 -0.55 8.24 7.91 2d35A5 VAL 43 HA 0.00 0.28 0.80 -0.75 4.13 4.46 2d35A5 VAL 43 HB -0.02 0.14 -0.11 -0.04 2.12 2.09 2d35A5 VAL 43 HG13 -0.14 -0.04 0.07 -0.04 0.97 0.81 2d35A5 VAL 43 HG23 -0.11 -0.06 0.01 -0.04 0.95 0.75 2d35A5 PRO 44 HA -0.94 0.06 0.47 -0.51 4.44 3.51 2d35A5 PRO 44 HB2 -0.45 0.06 0.04 -0.04 2.28 1.90 2d35A5 PRO 44 HB3 -1.22 -0.04 0.05 -0.04 2.02 0.78 2d35A5 PRO 44 HG2 -0.33 0.12 0.13 -0.04 2.03 1.91 2d35A5 PRO 44 HG3 -0.44 0.09 0.10 -0.04 2.03 1.73 2d35A5 PRO 44 HD2 -0.22 0.11 0.24 -0.04 3.68 3.77 2d35A5 PRO 44 HD3 -0.30 0.21 0.05 -0.04 3.65 3.57 2d35A5 GLU 45 H -0.25 0.17 -0.11 -0.55 8.60 7.86 2d35A5 GLU 45 HA -0.16 0.16 0.43 -0.75 4.29 3.98 2d35A5 GLU 45 HB2 -0.11 -0.06 0.09 -0.04 2.09 1.97 2d35A5 GLU 45 HB3 -0.08 0.06 -0.04 -0.04 1.99 1.89 2d35A5 GLU 45 HG2 -0.05 0.06 0.03 -0.04 2.34 2.33 2d35A5 GLU 45 HG3 -0.09 0.05 0.05 -0.04 2.34 2.31 2d35A5 SER 46 H -0.19 0.11 -0.22 -0.55 8.46 7.62 2d35A5 SER 46 HA -0.08 0.13 0.38 -0.75 4.49 4.16 2d35A5 SER 46 HB2 -0.18 0.01 0.06 -0.04 3.95 3.79 2d35A5 SER 46 HB3 -0.30 0.08 -0.01 -0.04 3.93 3.66 2d35A5 ALA 47 H -0.36 0.15 -0.58 -0.55 8.40 7.07 2d35A5 ALA 47 HA -0.36 0.06 0.39 -0.75 4.34 3.68 2d35A5 ALA 47 HB3 -1.67 0.07 0.08 -0.04 1.41 -0.15 2d35A5 GLN 48 H -0.38 0.46 -0.03 -0.55 8.47 7.97 2d35A5 GLN 48 HA -0.06 -0.01 0.44 -0.75 4.36 3.98 2d35A5 GLN 48 HB2 -0.08 -0.02 0.11 -0.04 2.15 2.11 2d35A5 GLN 48 HB3 -0.12 0.13 0.14 -0.04 2.02 2.12 2d35A5 GLN 48 HG2 -0.02 0.02 -0.02 -0.04 2.40 2.34 2d35A5 GLN 48 HG3 -0.03 0.06 -0.23 -0.04 2.39 2.15 2d35A5 GLN 48 HE21 0.06 -0.00 0.04 -0.04 6.97 7.03 2d35A5 GLN 48 HE22 0.06 -0.03 0.04 -0.04 7.69 7.72 2d35A5 ARG 49 H -0.09 0.27 -0.40 -0.55 8.46 7.69 2d35A5 ARG 49 HA -0.02 0.12 0.53 -0.75 4.34 4.21 2d35A5 ARG 49 HB2 -0.04 0.15 0.10 -0.04 1.90 2.07 2d35A5 ARG 49 HB3 0.01 0.00 -0.05 -0.04 1.80 1.73 2d35A5 ARG 49 HG2 -0.02 -0.00 0.06 -0.04 1.67 1.66 2d35A5 ARG 49 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 2d35A5 ARG 49 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2d35A5 ARG 49 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2d35A5 TRP 50 H 0.11 0.34 -0.30 -0.55 7.97 7.58 2d35A5 TRP 50 HA -0.05 0.10 0.61 -0.75 4.62 4.53 2d35A5 TRP 50 HB2 -0.13 0.08 0.12 -0.04 3.23 3.25 2d35A5 TRP 50 HB3 -0.08 -0.07 0.22 -0.04 3.23 3.27 2d35A5 TRP 50 HD1 0.06 -0.04 -0.23 -0.04 7.22 6.97 2d35A5 TRP 50 HE1 0.09 -0.01 -0.18 -0.04 10.20 10.06 2d35A5 TRP 50 HE3 -0.11 0.01 -0.02 -0.04 7.59 7.43 2d35A5 TRP 50 HZ2 0.06 -0.00 -0.08 -0.04 7.44 7.38 2d35A5 TRP 50 HZ3 -0.06 -0.00 -0.02 -0.04 7.13 7.01 2d35A5 TRP 50 HH2 0.02 0.00 -0.03 -0.04 7.19 7.14 2d35A5 ALA 51 H 0.25 0.61 0.14 -0.55 8.40 8.85 2d35A5 ALA 51 HA 0.21 0.03 0.35 -0.75 4.34 4.18 2d35A5 ALA 51 HB3 0.27 -0.00 0.09 -0.04 1.41 1.73 2d35A5 ASN 52 H 0.06 0.30 -0.17 -0.55 8.53 8.18 2d35A5 ASN 52 HA 0.02 0.01 0.35 -0.75 4.76 4.40 2d35A5 ASN 52 HB2 0.03 0.18 0.19 -0.04 2.88 3.23 2d35A5 ASN 52 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.76 2d35A5 ASN 52 HD21 0.04 -0.07 0.02 -0.04 7.03 6.98 2d35A5 ASN 52 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2d35A5 GLN 53 H -0.06 0.15 -0.79 -0.55 8.47 7.23 2d35A5 GLN 53 HA -0.09 0.03 0.36 -0.75 4.36 3.91 2d35A5 GLN 53 HB2 -0.23 0.19 0.27 -0.04 2.15 2.35 2d35A5 GLN 53 HB3 -0.29 -0.10 -0.01 -0.04 2.02 1.58 2d35A5 GLN 53 HG2 -0.12 -0.10 0.08 -0.04 2.40 2.22 2d35A5 GLN 53 HG3 -0.08 0.04 0.13 -0.04 2.39 2.44 2d35A5 GLN 53 HE21 -0.33 -0.02 0.01 -0.04 6.97 6.58 2d35A5 GLN 53 HE22 -0.23 -0.07 -0.01 -0.04 7.69 7.34 2d35A5 ILE 54 H -0.16 0.46 -0.20 -0.55 8.25 7.80 2d35A5 ILE 54 HA -0.13 0.02 0.42 -0.75 4.18 3.74 2d35A5 ILE 54 HB -0.02 0.11 0.09 -0.04 1.89 2.04 2d35A5 ILE 54 HG12 -0.30 0.33 0.12 -0.04 1.49 1.59 2d35A5 ILE 54 HG13 -0.06 -0.08 0.01 -0.04 1.21 1.03 2d35A5 ILE 54 HG23 -0.00 -0.04 -0.11 -0.04 0.93 0.73 2d35A5 ILE 54 HD13 -0.36 -0.02 -0.04 -0.04 0.88 0.43 2d35A5 ARG 55 H -0.02 0.37 -0.19 -0.55 8.46 8.07 2d35A5 ARG 55 HA 0.01 -0.02 0.30 -0.75 4.34 3.87 2d35A5 ARG 55 HB2 0.02 -0.05 0.10 -0.04 1.90 1.93 2d35A5 ARG 55 HB3 -0.00 0.18 0.05 -0.04 1.80 1.99 2d35A5 ARG 55 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 2d35A5 ARG 55 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 2d35A5 ARG 55 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 2d35A5 ARG 55 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 2d35A5 GLN 56 H -0.04 0.27 -0.72 -0.55 8.47 7.43 2d35A5 GLN 56 HA -0.02 0.08 0.59 -0.75 4.36 4.26 2d35A5 GLN 56 HB2 -0.04 0.11 0.13 -0.04 2.15 2.31 2d35A5 GLN 56 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.90 2d35A5 GLN 56 HG2 -0.03 -0.04 0.01 -0.04 2.40 2.30 2d35A5 GLN 56 HG3 -0.02 0.00 0.04 -0.04 2.39 2.38 2d35A5 GLN 56 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2d35A5 GLN 56 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 2d35A5 GLU 57 H -0.06 0.27 0.07 -0.55 8.60 8.33 2d35A5 GLU 57 HA -0.04 0.06 0.56 -0.75 4.29 4.12 2d35A5 GLU 57 HB2 -0.08 0.02 0.13 -0.04 2.09 2.12 2d35A5 GLU 57 HB3 -0.07 -0.03 0.03 -0.04 1.99 1.88 2d35A5 GLU 57 HG2 -0.07 -0.06 0.02 -0.04 2.34 2.19 2d35A5 GLU 57 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.34 2d35A5 GLY 58 H -0.02 0.44 -0.32 -0.55 8.43 7.98 2d35A5 GLY 58 HA2 -0.00 -0.12 0.35 -0.51 4.01 3.72 2d35A5 GLY 58 HA3 0.00 0.02 0.18 -0.51 4.01 3.70 2d35A5 GLU 59 H 0.01 0.03 0.19 -0.55 8.60 8.29 2d35A5 GLU 59 HA -0.00 0.11 0.58 -0.75 4.29 4.22 2d35A5 GLU 59 HB2 0.01 0.09 0.27 -0.04 2.09 2.43 2d35A5 GLU 59 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 2d35A5 GLU 59 HG2 -0.00 0.07 0.07 -0.04 2.34 2.44 2d35A5 GLU 59 HG3 0.00 -0.05 0.08 -0.04 2.34 2.34 2d35A5 VAL 60 H -0.00 0.31 0.22 -0.55 8.24 8.22 2d35A5 VAL 60 HA 0.01 0.03 0.68 -0.75 4.13 4.10 2d35A5 VAL 60 HB 0.01 0.05 -0.27 -0.04 2.12 1.86 2d35A5 VAL 60 HG13 -0.00 0.05 -0.08 -0.04 0.97 0.91 2d35A5 VAL 60 HG23 0.00 -0.04 -0.03 -0.04 0.95 0.85 2d35A5 THR 61 H 0.00 0.13 0.13 -0.55 8.28 7.99 2d35A5 THR 61 HA 0.00 0.14 0.75 -0.75 4.39 4.52 2d35A5 THR 61 HB 0.00 0.02 0.05 -0.04 4.32 4.35 2d35A5 THR 61 HG23 0.00 0.01 0.04 -0.04 1.22 1.24 2d35A5 GLU 62 H -0.00 0.13 0.09 -0.55 8.60 8.27 2d35A5 GLU 62 HA 0.00 0.27 0.73 -0.75 4.29 4.53 2d35A5 GLU 62 HB2 -0.00 0.08 -0.05 -0.04 2.09 2.07 2d35A5 GLU 62 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.02 2d35A5 GLU 62 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2d35A5 GLU 62 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35