============================================================================= 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 2 0.840 -2.491 2.219 -5.703 -99.200 -91.000 PHE 7 1.000 6.811 -3.338 -9.024 -99.200 -91.000 PHE 9 1.000 5.976 -3.197 -14.366 -99.200 -91.000 TYR 11 0.840 8.264 -0.863 -19.869 -99.200 -91.000 TYR 16 0.840 9.306 -6.826 -17.695 -99.200 -91.000 TRP 26 1.040 26.018 -2.225 -14.656 -99.200 -91.000 TRP6 26 1.020 25.983 -1.310 -12.519 -99.200 -91.000 TRP 29 1.040 11.608 0.259 -16.577 -99.200 -91.000 TRP6 29 1.020 9.348 0.219 -16.117 -99.200 -91.000 TYR 36 0.840 5.126 2.056 -18.875 -99.200 -91.000 TRP 42 1.040 7.822 5.123 -17.007 -99.200 -91.000 TRP6 42 1.020 9.895 4.592 -17.894 -99.200 -91.000 TYR 44 0.840 16.637 3.416 -15.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pdcA1 ASP -4 HA -0.00 -0.09 0.20 -0.75 4.63 3.98 1pdcA1 ASP -4 HB2 -0.07 0.08 0.10 -0.04 2.71 2.77 1pdcA1 ASP -4 HB3 -0.14 0.08 -0.03 -0.04 2.70 2.58 1pdcA1 TYR -3 H 0.07 -0.02 0.11 -0.55 8.29 7.90 1pdcA1 TYR -3 HA -0.04 0.29 0.71 -0.75 4.56 4.76 1pdcA1 TYR -3 HB2 -0.02 -0.01 -0.14 -0.04 3.06 2.85 1pdcA1 TYR -3 HB3 -0.01 -0.02 -0.03 -0.04 2.98 2.87 1pdcA1 TYR -3 HD2 -0.00 -0.01 0.05 -0.04 7.15 7.15 1pdcA1 TYR -3 HE2 0.01 -0.03 0.03 -0.04 6.85 6.82 1pdcA1 ALA -2 H 0.04 -0.10 0.11 -0.55 8.40 7.89 1pdcA1 ALA -2 HA 0.06 0.24 0.68 -0.75 4.34 4.58 1pdcA1 ALA -2 HB3 0.03 0.01 0.00 -0.04 1.41 1.42 1pdcA1 LYS -1 H -0.04 -0.07 -0.08 -0.55 8.42 7.67 1pdcA1 LYS -1 HA -0.02 0.21 0.76 -0.75 4.32 4.52 1pdcA1 LYS -1 HB2 -0.02 -0.04 -0.18 -0.04 1.87 1.58 1pdcA1 LYS -1 HB3 -0.06 0.04 0.02 -0.04 1.79 1.75 1pdcA1 LYS -1 HG2 -0.03 0.01 -0.13 -0.04 1.46 1.28 1pdcA1 LYS -1 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 1pdcA1 LYS -1 HD2 -0.03 0.04 -0.07 -0.04 1.69 1.59 1pdcA1 LYS -1 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 1pdcA1 LYS -1 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1pdcA1 LYS -1 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1pdcA1 CYS 1 H -0.17 -0.02 -0.08 -0.55 8.50 7.68 1pdcA1 CYS 1 HA -0.46 0.22 0.34 -0.75 4.58 3.93 1pdcA1 CYS 1 HB2 -0.24 -0.07 -0.11 -0.04 2.97 2.51 1pdcA1 CYS 1 HB3 -0.89 0.04 -0.12 -0.04 2.97 1.96 1pdcA1 VAL 2 H -0.62 0.38 0.07 -0.55 8.24 7.51 1pdcA1 VAL 2 HA -0.35 0.29 0.83 -0.75 4.13 4.14 1pdcA1 VAL 2 HB -0.38 0.04 0.08 -0.04 2.12 1.81 1pdcA1 VAL 2 HG13 -0.08 0.06 -0.15 -0.04 0.97 0.76 1pdcA1 VAL 2 HG23 -0.18 -0.01 -0.09 -0.04 0.95 0.62 1pdcA1 PHE 3 H 0.06 0.07 -0.07 -0.55 8.34 7.85 1pdcA1 PHE 3 HA 0.18 -0.21 0.26 -0.75 4.62 4.10 1pdcA1 PHE 3 HB2 0.02 0.27 0.21 -0.04 3.15 3.60 1pdcA1 PHE 3 HB3 0.07 -0.16 0.11 -0.04 3.06 3.03 1pdcA1 PHE 3 HD2 0.14 -0.06 -0.11 -0.04 7.28 7.21 1pdcA1 PHE 3 HE2 -0.27 -0.17 -0.00 -0.04 7.38 6.89 1pdcA1 PHE 3 HZ -0.20 -0.16 -0.04 -0.04 7.32 6.88 1pdcA1 PRO 4 HA 0.21 0.08 0.57 -0.51 4.44 4.79 1pdcA1 PRO 4 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 1pdcA1 PRO 4 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1pdcA1 PRO 4 HG2 0.03 -0.00 0.09 -0.04 2.03 2.11 1pdcA1 PRO 4 HG3 0.03 0.01 0.09 -0.04 2.03 2.11 1pdcA1 PRO 4 HD2 0.07 0.07 0.31 -0.04 3.68 4.09 1pdcA1 PRO 4 HD3 0.07 0.13 0.22 -0.04 3.65 4.04 1pdcA1 PHE 5 H 0.12 0.68 0.45 -0.55 8.34 9.05 1pdcA1 PHE 5 HA 0.15 0.28 1.06 -0.75 4.62 5.35 1pdcA1 PHE 5 HB2 0.28 0.29 0.20 -0.04 3.15 3.88 1pdcA1 PHE 5 HB3 0.37 -0.05 0.00 -0.04 3.06 3.34 1pdcA1 PHE 5 HD2 0.18 0.00 -0.14 -0.04 7.28 7.29 1pdcA1 PHE 5 HE2 -0.13 0.11 -0.23 -0.04 7.38 7.10 1pdcA1 PHE 5 HZ -0.80 0.04 -0.16 -0.04 7.32 6.35 1pdcA1 ILE 6 H 0.42 0.67 0.32 -0.55 8.25 9.11 1pdcA1 ILE 6 HA -0.07 0.13 1.04 -0.75 4.18 4.53 1pdcA1 ILE 6 HB 0.17 -0.25 0.36 -0.04 1.89 2.13 1pdcA1 ILE 6 HG12 0.03 0.13 -0.37 -0.04 1.49 1.24 1pdcA1 ILE 6 HG13 0.13 0.09 -0.14 -0.04 1.21 1.24 1pdcA1 ILE 6 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.87 1pdcA1 ILE 6 HD13 0.04 0.03 -0.05 -0.04 0.88 0.86 1pdcA1 TYR 7 H -0.02 0.30 -0.03 -0.55 8.29 7.98 1pdcA1 TYR 7 HA 0.03 0.04 0.36 -0.75 4.56 4.24 1pdcA1 TYR 7 HB2 0.58 0.09 -0.02 -0.04 3.06 3.67 1pdcA1 TYR 7 HB3 0.14 0.04 0.07 -0.04 2.98 3.19 1pdcA1 TYR 7 HD2 -0.69 -0.04 -0.08 -0.04 7.15 6.30 1pdcA1 TYR 7 HE2 -1.20 0.03 -0.12 -0.04 6.85 5.52 1pdcA1 GLY 8 H 0.29 0.00 0.35 -0.55 8.43 8.52 1pdcA1 GLY 8 HA2 0.08 -0.03 0.39 -0.51 4.01 3.94 1pdcA1 GLY 8 HA3 -0.20 0.15 0.32 -0.51 4.01 3.77 1pdcA1 GLY 9 H 0.09 0.06 -0.77 -0.55 8.43 7.26 1pdcA1 GLY 9 HA2 0.01 -0.04 0.19 -0.51 4.01 3.66 1pdcA1 GLY 9 HA3 -0.01 0.18 0.57 -0.51 4.01 4.24 1pdcA1 LYS 10 H -0.02 0.01 -0.31 -0.55 8.42 7.55 1pdcA1 LYS 10 HA -0.12 0.21 0.83 -0.75 4.32 4.48 1pdcA1 LYS 10 HB2 -0.06 0.04 -0.06 -0.04 1.87 1.76 1pdcA1 LYS 10 HB3 0.02 -0.13 0.06 -0.04 1.79 1.69 1pdcA1 LYS 10 HG2 -0.62 0.07 -0.12 -0.04 1.46 0.75 1pdcA1 LYS 10 HG3 -0.23 0.01 0.13 -0.04 1.46 1.33 1pdcA1 LYS 10 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1pdcA1 LYS 10 HD3 0.26 -0.05 -0.05 -0.04 1.68 1.80 1pdcA1 LYS 10 HE2 0.26 -0.07 -0.01 -0.04 2.99 3.12 1pdcA1 LYS 10 HE3 -0.13 0.03 0.01 -0.04 2.99 2.87 1pdcA1 LYS 11 H -0.14 -0.32 0.04 -0.55 8.42 7.46 1pdcA1 LYS 11 HA -0.29 0.22 0.68 -0.75 4.32 4.18 1pdcA1 LYS 11 HB2 -0.26 0.30 0.27 -0.04 1.87 2.14 1pdcA1 LYS 11 HB3 -0.20 0.00 0.04 -0.04 1.79 1.59 1pdcA1 LYS 11 HG2 -0.10 -0.04 -0.10 -0.04 1.46 1.18 1pdcA1 LYS 11 HG3 -0.12 -0.04 -0.61 -0.04 1.46 0.64 1pdcA1 LYS 11 HD2 -0.11 0.04 -0.09 -0.04 1.69 1.50 1pdcA1 LYS 11 HD3 -0.09 0.00 -0.07 -0.04 1.68 1.49 1pdcA1 LYS 11 HE2 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1pdcA1 LYS 11 HE3 -0.04 -0.05 -0.10 -0.04 2.99 2.75 1pdcA1 TYR 12 H -0.65 0.72 0.40 -0.55 8.29 8.22 1pdcA1 TYR 12 HA -0.37 0.12 0.57 -0.75 4.56 4.12 1pdcA1 TYR 12 HB2 -1.68 -0.20 -0.19 -0.04 3.06 0.96 1pdcA1 TYR 12 HB3 -0.54 0.18 -0.08 -0.04 2.98 2.50 1pdcA1 TYR 12 HD2 -0.14 -0.13 -0.02 -0.04 7.15 6.82 1pdcA1 TYR 12 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 1pdcA1 GLU 13 H -0.12 0.14 0.11 -0.55 8.60 8.18 1pdcA1 GLU 13 HA -0.17 0.08 1.08 -0.75 4.29 4.52 1pdcA1 GLU 13 HB2 -0.13 -0.06 0.22 -0.04 2.09 2.08 1pdcA1 GLU 13 HB3 -0.13 0.08 0.11 -0.04 1.99 2.01 1pdcA1 GLU 13 HG2 -0.08 0.01 -0.22 -0.04 2.34 2.00 1pdcA1 GLU 13 HG3 -0.06 0.01 -0.02 -0.04 2.34 2.22 1pdcA1 THR 14 H -0.28 0.02 0.17 -0.55 8.28 7.64 1pdcA1 THR 14 HA -0.57 0.14 0.42 -0.75 4.39 3.63 1pdcA1 THR 14 HB -0.20 -0.10 0.18 -0.04 4.32 4.16 1pdcA1 THR 14 HG23 -0.10 0.01 0.05 -0.04 1.22 1.14 1pdcA1 CYS 15 H -0.26 0.04 0.09 -0.55 8.50 7.82 1pdcA1 CYS 15 HA -0.61 0.29 0.45 -0.75 4.58 3.96 1pdcA1 CYS 15 HB2 -0.29 -0.04 -0.10 -0.04 2.97 2.50 1pdcA1 CYS 15 HB3 -0.39 -0.16 -0.13 -0.04 2.97 2.25 1pdcA1 THR 16 H -0.81 0.15 0.26 -0.55 8.28 7.34 1pdcA1 THR 16 HA -0.44 0.06 0.59 -0.75 4.39 3.85 1pdcA1 THR 16 HB -1.11 0.20 -0.11 -0.04 4.32 3.26 1pdcA1 THR 16 HG23 -1.16 0.02 -0.07 -0.04 1.22 -0.02 1pdcA1 LYS 17 H -0.18 0.23 0.19 -0.55 8.42 8.11 1pdcA1 LYS 17 HA 0.13 0.02 0.53 -0.75 4.32 4.25 1pdcA1 LYS 17 HB2 -0.05 0.18 0.22 -0.04 1.87 2.17 1pdcA1 LYS 17 HB3 0.02 -0.09 0.05 -0.04 1.79 1.73 1pdcA1 LYS 17 HG2 0.13 -0.20 -0.15 -0.04 1.46 1.20 1pdcA1 LYS 17 HG3 0.14 0.01 -0.26 -0.04 1.46 1.30 1pdcA1 LYS 17 HD2 0.09 -0.22 -0.18 -0.04 1.69 1.34 1pdcA1 LYS 17 HD3 -0.04 0.19 -0.02 -0.04 1.68 1.77 1pdcA1 LYS 17 HE2 0.07 -0.08 -0.11 -0.04 2.99 2.83 1pdcA1 LYS 17 HE3 0.06 0.04 -0.06 -0.04 2.99 2.99 1pdcA1 ILE 18 H -0.02 0.08 -0.13 -0.55 8.25 7.63 1pdcA1 ILE 18 HA 0.13 0.05 0.25 -0.75 4.18 3.85 1pdcA1 ILE 18 HB 0.23 -0.03 -0.16 -0.04 1.89 1.90 1pdcA1 ILE 18 HG12 0.38 0.01 0.02 -0.04 1.49 1.86 1pdcA1 ILE 18 HG13 0.23 0.02 0.06 -0.04 1.21 1.48 1pdcA1 ILE 18 HG23 0.45 0.03 -0.30 -0.04 0.93 1.07 1pdcA1 ILE 18 HD13 0.52 0.00 -0.05 -0.04 0.88 1.31 1pdcA1 GLY 19 H 0.10 -0.08 -0.47 -0.55 8.43 7.44 1pdcA1 GLY 19 HA2 0.09 -0.03 0.24 -0.51 4.01 3.80 1pdcA1 GLY 19 HA3 0.10 0.13 0.60 -0.51 4.01 4.33 1pdcA1 SER 20 H 0.17 0.04 -0.27 -0.55 8.46 7.85 1pdcA1 SER 20 HA 0.16 0.16 0.48 -0.75 4.49 4.54 1pdcA1 SER 20 HB2 0.41 0.26 0.11 -0.04 3.95 4.69 1pdcA1 SER 20 HB3 0.34 -0.16 0.01 -0.04 3.93 4.07 1pdcA1 MET 21 H 0.25 0.12 -0.01 -0.55 8.47 8.28 1pdcA1 MET 21 HA 0.16 0.22 0.91 -0.75 4.52 5.06 1pdcA1 MET 21 HB2 0.08 0.01 -0.11 -0.04 2.15 2.09 1pdcA1 MET 21 HB3 0.13 -0.01 0.11 -0.04 2.03 2.23 1pdcA1 MET 21 HG2 0.06 0.00 -0.03 -0.04 2.63 2.62 1pdcA1 MET 21 HG3 0.13 0.00 -0.11 -0.04 2.56 2.54 1pdcA1 MET 21 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.12 1pdcA1 TRP 23 H 0.25 0.21 0.01 -0.55 7.97 7.89 1pdcA1 TRP 23 HA 0.05 0.02 0.29 -0.75 4.62 4.22 1pdcA1 TRP 23 HB2 0.04 -0.02 -0.03 -0.04 3.23 3.17 1pdcA1 TRP 23 HB3 0.05 0.11 -0.03 -0.04 3.23 3.32 1pdcA1 TRP 23 HD1 0.02 -0.01 0.04 -0.04 7.22 7.23 1pdcA1 TRP 23 HE1 0.01 -0.00 0.02 -0.04 10.20 10.19 1pdcA1 TRP 23 HE3 0.05 0.05 0.15 -0.04 7.59 7.79 1pdcA1 TRP 23 HZ2 0.01 -0.00 0.02 -0.04 7.44 7.42 1pdcA1 TRP 23 HZ3 0.03 0.00 0.05 -0.04 7.13 7.17 1pdcA1 TRP 23 HH2 0.01 0.00 0.02 -0.04 7.19 7.19 1pdcA1 MET 24 H 0.13 -0.07 -0.66 -0.55 8.47 7.33 1pdcA1 MET 24 HA -0.14 0.15 0.54 -0.75 4.52 4.31 1pdcA1 MET 24 HB2 0.34 0.25 -0.27 -0.04 2.15 2.43 1pdcA1 MET 24 HB3 0.57 -0.09 0.07 -0.04 2.03 2.53 1pdcA1 MET 24 HG2 0.29 0.06 0.08 -0.04 2.63 3.02 1pdcA1 MET 24 HG3 -0.06 -0.18 0.22 -0.04 2.56 2.50 1pdcA1 MET 24 HE3 -0.23 0.00 -0.10 -0.04 2.10 1.73 1pdcA1 SER 25 H -0.28 0.26 0.19 -0.55 8.46 8.08 1pdcA1 SER 25 HA 0.04 0.11 0.19 -0.75 4.49 4.08 1pdcA1 SER 25 HB2 -0.34 -0.26 -0.31 -0.04 3.95 3.01 1pdcA1 SER 25 HB3 -0.20 0.29 -0.28 -0.04 3.93 3.71 1pdcA1 TRP 26 H -0.52 0.33 0.20 -0.55 7.97 7.43 1pdcA1 TRP 26 HA -0.37 0.03 0.90 -0.75 4.62 4.42 1pdcA1 TRP 26 HB2 0.31 0.35 0.10 -0.04 3.23 3.96 1pdcA1 TRP 26 HB3 0.28 -0.08 -0.08 -0.04 3.23 3.31 1pdcA1 TRP 26 HD1 0.10 -0.03 0.04 -0.04 7.22 7.29 1pdcA1 TRP 26 HE1 -0.42 -0.01 -0.13 -0.04 10.20 9.59 1pdcA1 TRP 26 HE3 0.37 0.30 -0.21 -0.04 7.59 8.01 1pdcA1 TRP 26 HZ2 -2.93 -0.04 -0.14 -0.04 7.44 4.28 1pdcA1 TRP 26 HZ3 0.01 0.11 -0.58 -0.04 7.13 6.63 1pdcA1 TRP 26 HH2 -0.29 -0.10 -0.19 -0.04 7.19 6.57 1pdcA1 CYS 27 H 0.35 0.66 0.21 -0.55 8.50 9.18 1pdcA1 CYS 27 HA -0.51 0.16 0.82 -0.75 4.58 4.31 1pdcA1 CYS 27 HB2 0.07 -0.05 -0.08 -0.04 2.97 2.87 1pdcA1 CYS 27 HB3 0.06 0.02 -0.05 -0.04 2.97 2.97 1pdcA1 SER 28 H -0.20 0.19 0.06 -0.55 8.46 7.97 1pdcA1 SER 28 HA 0.49 0.18 0.98 -0.75 4.49 5.39 1pdcA1 SER 28 HB2 -2.58 -0.11 0.01 -0.04 3.95 1.23 1pdcA1 SER 28 HB3 -0.25 0.06 -0.03 -0.04 3.93 3.67 1pdcA1 LEU 29 H 0.26 0.33 -0.35 -0.55 8.37 8.06 1pdcA1 LEU 29 HA -0.01 -0.01 0.08 -0.75 4.35 3.65 1pdcA1 LEU 29 HB2 0.13 -0.08 -0.05 -0.04 1.64 1.60 1pdcA1 LEU 29 HB3 0.08 0.03 -0.19 -0.04 1.64 1.52 1pdcA1 LEU 29 HG 0.12 -0.06 -0.36 -0.04 1.64 1.30 1pdcA1 LEU 29 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 1pdcA1 LEU 29 HD23 0.02 -0.03 -0.47 -0.04 0.89 0.37 1pdcA1 SER 30 H 0.14 -0.00 0.02 -0.55 8.46 8.07 1pdcA1 SER 30 HA 0.09 0.16 0.53 -0.75 4.49 4.52 1pdcA1 SER 30 HB2 0.12 -0.04 0.09 -0.04 3.95 4.08 1pdcA1 SER 30 HB3 0.12 0.01 0.08 -0.04 3.93 4.10 1pdcA1 PRO 31 HA 0.16 0.10 0.39 -0.51 4.44 4.58 1pdcA1 PRO 31 HB2 0.11 -0.06 0.13 -0.04 2.28 2.41 1pdcA1 PRO 31 HB3 0.07 0.13 0.12 -0.04 2.02 2.30 1pdcA1 PRO 31 HG2 0.11 -0.01 0.14 -0.04 2.03 2.22 1pdcA1 PRO 31 HG3 0.06 0.10 0.11 -0.04 2.03 2.26 1pdcA1 PRO 31 HD2 0.14 0.09 0.23 -0.04 3.68 4.09 1pdcA1 PRO 31 HD3 0.02 0.22 0.22 -0.04 3.65 4.07 1pdcA1 ASN 32 H 0.14 0.14 0.03 -0.55 8.53 8.29 1pdcA1 ASN 32 HA 0.22 -0.07 0.69 -0.75 4.76 4.85 1pdcA1 ASN 32 HB2 0.10 0.04 0.07 -0.04 2.88 3.05 1pdcA1 ASN 32 HB3 0.10 0.05 0.08 -0.04 2.79 2.98 1pdcA1 ASN 32 HD21 0.07 0.04 -0.01 -0.04 7.03 7.09 1pdcA1 ASN 32 HD22 0.07 -0.00 -0.06 -0.04 7.74 7.71 1pdcA1 TYR 33 H 0.35 0.25 0.28 -0.55 8.29 8.62 1pdcA1 TYR 33 HA 0.19 0.27 0.73 -0.75 4.56 5.00 1pdcA1 TYR 33 HB2 0.53 0.10 -0.23 -0.04 3.06 3.43 1pdcA1 TYR 33 HB3 0.25 -0.21 0.54 -0.04 2.98 3.51 1pdcA1 TYR 33 HD2 0.09 0.10 -0.07 -0.04 7.15 7.23 1pdcA1 TYR 33 HE2 -0.99 0.11 -0.20 -0.04 6.85 5.73 1pdcA1 ASP 34 H 0.36 0.13 0.32 -0.55 8.40 8.67 1pdcA1 ASP 34 HA 0.11 0.05 0.38 -0.75 4.63 4.41 1pdcA1 ASP 34 HB2 0.07 -0.04 -0.12 -0.04 2.71 2.59 1pdcA1 ASP 34 HB3 0.02 0.15 -0.13 -0.04 2.70 2.70 1pdcA1 LYS 35 H -0.58 -0.15 -1.29 -0.55 8.42 5.85 1pdcA1 LYS 35 HA -0.70 -0.04 0.21 -0.75 4.32 3.03 1pdcA1 LYS 35 HB2 -0.05 0.24 0.41 -0.04 1.87 2.43 1pdcA1 LYS 35 HB3 -0.04 -0.04 0.18 -0.04 1.79 1.84 1pdcA1 LYS 35 HG2 0.07 -0.33 -0.90 -0.04 1.46 0.26 1pdcA1 LYS 35 HG3 -0.01 0.08 -0.12 -0.04 1.46 1.37 1pdcA1 LYS 35 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 1pdcA1 LYS 35 HD3 0.07 -0.05 -0.05 -0.04 1.68 1.61 1pdcA1 LYS 35 HE2 -0.10 -0.11 -0.11 -0.04 2.99 2.62 1pdcA1 LYS 35 HE3 -0.08 0.06 -0.06 -0.04 2.99 2.86 1pdcA1 ASP 36 H -0.22 0.72 -0.08 -0.55 8.40 8.28 1pdcA1 ASP 36 HA -0.04 0.10 0.44 -0.75 4.63 4.36 1pdcA1 ASP 36 HB2 -0.02 -0.00 0.06 -0.04 2.71 2.70 1pdcA1 ASP 36 HB3 -0.03 0.08 0.19 -0.04 2.70 2.90 1pdcA1 ARG 37 H -0.02 0.74 0.21 -0.55 8.46 8.84 1pdcA1 ARG 37 HA 0.18 0.01 0.28 -0.75 4.34 4.05 1pdcA1 ARG 37 HB2 0.04 0.01 0.22 -0.04 1.90 2.14 1pdcA1 ARG 37 HB3 0.04 0.00 0.10 -0.04 1.80 1.90 1pdcA1 ARG 37 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.52 1pdcA1 ARG 37 HG3 0.02 0.07 -0.96 -0.04 1.67 0.76 1pdcA1 ARG 37 HD2 0.05 -0.04 0.15 -0.04 3.22 3.33 1pdcA1 ARG 37 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1pdcA1 ALA 38 H -0.14 -0.08 -1.01 -0.55 8.40 6.63 1pdcA1 ALA 38 HA 0.14 0.09 0.54 -0.75 4.34 4.36 1pdcA1 ALA 38 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1pdcA1 TRP 39 H 0.46 0.31 -0.64 -0.55 7.97 7.56 1pdcA1 TRP 39 HA 0.22 0.04 0.73 -0.75 4.62 4.85 1pdcA1 TRP 39 HB2 0.36 0.11 0.10 -0.04 3.23 3.76 1pdcA1 TRP 39 HB3 0.49 -0.00 -0.32 -0.04 3.23 3.36 1pdcA1 TRP 39 HD1 -0.08 -0.20 -0.34 -0.04 7.22 6.55 1pdcA1 TRP 39 HE1 -0.03 0.02 -0.10 -0.04 10.20 10.05 1pdcA1 TRP 39 HE3 -0.65 0.08 -0.20 -0.04 7.59 6.78 1pdcA1 TRP 39 HZ2 -0.03 0.02 -0.08 -0.04 7.44 7.31 1pdcA1 TRP 39 HZ3 -0.77 -0.01 -0.14 -0.04 7.13 6.16 1pdcA1 TRP 39 HH2 -0.14 0.03 -0.10 -0.04 7.19 6.93 1pdcA1 LYS 40 H 0.53 0.64 0.33 -0.55 8.42 9.37 1pdcA1 LYS 40 HA -0.30 0.05 0.58 -0.75 4.32 3.89 1pdcA1 LYS 40 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.93 1pdcA1 LYS 40 HB3 0.00 0.07 -0.18 -0.04 1.79 1.65 1pdcA1 LYS 40 HG2 0.15 -0.00 -0.05 -0.04 1.46 1.51 1pdcA1 LYS 40 HG3 0.08 0.11 -0.31 -0.04 1.46 1.30 1pdcA1 LYS 40 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1pdcA1 LYS 40 HD3 0.03 0.22 -0.04 -0.04 1.68 1.85 1pdcA1 LYS 40 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1pdcA1 LYS 40 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1pdcA1 TYR 41 H -0.02 0.13 0.17 -0.55 8.29 8.01 1pdcA1 TYR 41 HA 0.25 0.04 0.68 -0.75 4.56 4.78 1pdcA1 TYR 41 HB2 -0.10 0.01 0.12 -0.04 3.06 3.05 1pdcA1 TYR 41 HB3 -0.01 0.03 0.07 -0.04 2.98 3.03 1pdcA1 TYR 41 HD2 0.15 0.01 -0.03 -0.04 7.15 7.23 1pdcA1 TYR 41 HE2 0.22 0.05 -0.03 -0.04 6.85 7.04 1pdcA1 CYS 42 H -1.01 0.67 0.63 -0.55 8.50 8.25 1pdcA1 CYS 42 HA -0.08 0.26 0.67 -0.75 4.58 4.68 1pdcA1 CYS 42 HB2 -0.36 -0.06 -0.74 -0.04 2.97 1.77 1pdcA1 CYS 42 HB3 -0.21 -0.00 -0.12 -0.04 2.97 2.60