============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 16 0.900 -4.696 0.598 10.558 -99.200 -91.000 HIS 21 0.900 -1.675 -0.254 -2.114 -99.200 -91.000 PHE 27 1.000 -4.050 -7.059 7.638 -99.200 -91.000 PHE 30 1.000 3.147 -12.221 8.948 -99.200 -91.000 PHE 39 1.000 3.829 -1.924 6.781 -99.200 -91.000 HIS 43 0.900 0.029 -4.557 0.588 -99.200 -91.000 HIS 49 0.900 6.495 -1.607 3.123 -99.200 -91.000 HIS 66 0.900 19.117 -0.423 22.104 -99.200 -91.000 TYR 69 0.840 20.482 -13.156 24.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wysA16 GLY 1 HA2 0.00 -0.03 0.13 -0.51 4.01 3.60 1wysA16 GLY 1 HA3 0.00 -0.11 0.23 -0.51 4.01 3.62 1wysA16 SER 2 H 0.00 0.07 0.09 -0.55 8.46 8.08 1wysA16 SER 2 HA 0.00 -0.03 0.30 -0.75 4.49 4.01 1wysA16 SER 2 HB2 0.00 0.25 -0.02 -0.04 3.95 4.14 1wysA16 SER 2 HB3 0.00 -0.02 0.19 -0.04 3.93 4.06 1wysA16 SER 3 H 0.00 -0.14 -0.17 -0.55 8.46 7.60 1wysA16 SER 3 HA 0.00 0.24 0.89 -0.75 4.49 4.86 1wysA16 SER 3 HB2 0.00 -0.13 0.01 -0.04 3.95 3.79 1wysA16 SER 3 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90 1wysA16 GLY 4 H 0.00 -0.07 0.09 -0.55 8.43 7.90 1wysA16 GLY 4 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1wysA16 GLY 4 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 1wysA16 SER 5 H 0.00 0.08 0.18 -0.55 8.46 8.17 1wysA16 SER 5 HA 0.00 0.23 0.90 -0.75 4.49 4.86 1wysA16 SER 5 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.84 1wysA16 SER 5 HB3 0.00 0.01 -0.03 -0.04 3.93 3.86 1wysA16 SER 6 H 0.00 0.11 0.13 -0.55 8.46 8.16 1wysA16 SER 6 HA 0.00 0.13 0.64 -0.75 4.49 4.50 1wysA16 SER 6 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 1wysA16 SER 6 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1wysA16 GLY 7 H 0.00 0.21 0.22 -0.55 8.43 8.31 1wysA16 GLY 7 HA2 0.00 0.14 0.89 -0.51 4.01 4.53 1wysA16 GLY 7 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 1wysA16 MET 8 H 0.00 0.23 0.17 -0.55 8.47 8.33 1wysA16 MET 8 HA 0.00 0.18 0.92 -0.75 4.52 4.87 1wysA16 MET 8 HB2 0.00 -0.00 0.04 -0.04 2.15 2.15 1wysA16 MET 8 HB3 0.00 -0.00 -0.04 -0.04 2.03 1.94 1wysA16 MET 8 HG2 0.00 -0.01 -0.56 -0.04 2.63 2.02 1wysA16 MET 8 HG3 0.00 -0.00 -0.11 -0.04 2.56 2.40 1wysA16 MET 8 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 1wysA16 ALA 9 H 0.00 0.26 0.13 -0.55 8.40 8.25 1wysA16 ALA 9 HA -0.00 0.10 0.65 -0.75 4.34 4.33 1wysA16 ALA 9 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.26 1wysA16 GLU 10 H -0.00 0.25 0.15 -0.55 8.60 8.45 1wysA16 GLU 10 HA -0.00 0.16 0.83 -0.75 4.29 4.53 1wysA16 GLU 10 HB2 0.00 0.02 -0.18 -0.04 2.09 1.89 1wysA16 GLU 10 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.95 1wysA16 GLU 10 HG2 0.00 0.01 -0.09 -0.04 2.34 2.22 1wysA16 GLU 10 HG3 -0.00 -0.02 -0.21 -0.04 2.34 2.07 1wysA16 LEU 11 H -0.00 0.20 0.06 -0.55 8.37 8.09 1wysA16 LEU 11 HA -0.01 0.19 0.93 -0.75 4.35 4.71 1wysA16 LEU 11 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 1wysA16 LEU 11 HB3 -0.00 0.00 0.18 -0.04 1.64 1.77 1wysA16 LEU 11 HG -0.01 -0.02 -0.18 -0.04 1.64 1.39 1wysA16 LEU 11 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1wysA16 LEU 11 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.84 1wysA16 ASP 12 H -0.01 0.27 0.03 -0.55 8.40 8.15 1wysA16 ASP 12 HA -0.01 0.18 0.94 -0.75 4.63 4.99 1wysA16 ASP 12 HB2 -0.00 0.06 -0.03 -0.04 2.71 2.69 1wysA16 ASP 12 HB3 -0.00 -0.03 -0.11 -0.04 2.70 2.51 1wysA16 ILE 13 H -0.01 0.21 0.13 -0.55 8.25 8.02 1wysA16 ILE 13 HA -0.02 0.10 0.87 -0.75 4.18 4.37 1wysA16 ILE 13 HB -0.02 0.00 0.01 -0.04 1.89 1.84 1wysA16 ILE 13 HG12 -0.01 -0.01 0.15 -0.04 1.49 1.59 1wysA16 ILE 13 HG13 -0.01 0.03 0.18 -0.04 1.21 1.36 1wysA16 ILE 13 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 1wysA16 ILE 13 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 1wysA16 GLY 14 H -0.03 0.08 0.14 -0.55 8.43 8.08 1wysA16 GLY 14 HA2 -0.00 0.09 0.36 -0.51 4.01 3.95 1wysA16 GLY 14 HA3 0.01 0.07 0.37 -0.51 4.01 3.95 1wysA16 GLN 15 H -0.04 -0.02 0.16 -0.55 8.47 8.03 1wysA16 GLN 15 HA -0.16 0.09 0.43 -0.75 4.36 3.96 1wysA16 GLN 15 HB2 -0.02 0.02 0.11 -0.04 2.15 2.22 1wysA16 GLN 15 HB3 -0.04 -0.00 0.15 -0.04 2.02 2.09 1wysA16 GLN 15 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.33 1wysA16 GLN 15 HG3 -0.04 -0.07 0.08 -0.04 2.39 2.32 1wysA16 GLN 15 HE21 -0.14 -0.01 -0.21 -0.04 6.97 6.57 1wysA16 GLN 15 HE22 -0.06 -0.04 -0.08 -0.04 7.69 7.47 1wysA16 HIS 16 H -0.13 0.22 0.24 -0.55 8.41 8.19 1wysA16 HIS 16 HA 0.29 0.04 0.41 -0.75 4.63 4.62 1wysA16 HIS 16 HB2 0.20 -0.06 0.08 -0.04 3.26 3.44 1wysA16 HIS 16 HB3 0.10 0.20 -0.17 -0.04 3.20 3.29 1wysA16 HIS 16 HD2 0.05 0.09 -0.10 -0.04 6.97 6.96 1wysA16 HIS 16 HE1 0.04 -0.01 -0.11 -0.04 7.75 7.62 1wysA16 CYS 17 H 0.53 0.14 0.08 -0.55 8.50 8.70 1wysA16 CYS 17 HA 0.28 0.23 0.68 -0.75 4.58 5.02 1wysA16 CYS 17 HB2 -0.47 -0.07 0.15 -0.04 2.97 2.54 1wysA16 CYS 17 HB3 -0.09 0.20 0.21 -0.04 2.97 3.24 1wysA16 GLN 18 H 0.29 0.25 0.23 -0.55 8.47 8.69 1wysA16 GLN 18 HA 0.19 0.08 0.28 -0.75 4.36 4.15 1wysA16 GLN 18 HB2 -0.04 -0.10 0.07 -0.04 2.15 2.03 1wysA16 GLN 18 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.96 1wysA16 GLN 18 HG2 0.24 0.05 0.14 -0.04 2.40 2.79 1wysA16 GLN 18 HG3 0.24 -0.03 0.06 -0.04 2.39 2.63 1wysA16 GLN 18 HE21 0.07 -0.03 0.02 -0.04 6.97 7.00 1wysA16 GLN 18 HE22 0.07 0.01 0.02 -0.04 7.69 7.76 1wysA16 VAL 19 H -0.37 -0.13 -0.54 -0.55 8.24 6.65 1wysA16 VAL 19 HA -0.19 -0.01 0.36 -0.75 4.13 3.53 1wysA16 VAL 19 HB -0.26 -0.01 -0.02 -0.04 2.12 1.78 1wysA16 VAL 19 HG13 -0.15 -0.08 -0.05 -0.04 0.97 0.65 1wysA16 VAL 19 HG23 -0.61 -0.01 0.01 -0.04 0.95 0.30 1wysA16 GLN 20 H -0.04 0.01 0.18 -0.55 8.47 8.08 1wysA16 GLN 20 HA -0.07 0.30 0.77 -0.75 4.36 4.61 1wysA16 GLN 20 HB2 -0.00 -0.13 0.24 -0.04 2.15 2.22 1wysA16 GLN 20 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1wysA16 GLN 20 HG2 -0.03 0.06 0.03 -0.04 2.40 2.42 1wysA16 GLN 20 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 1wysA16 GLN 20 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.87 1wysA16 GLN 20 HE22 -0.04 0.00 0.00 -0.04 7.69 7.62 1wysA16 HIS 21 H 0.11 0.07 0.14 -0.55 8.41 8.18 1wysA16 HIS 21 HA -0.03 0.07 0.31 -0.75 4.63 4.22 1wysA16 HIS 21 HB2 -0.03 0.04 0.08 -0.04 3.26 3.31 1wysA16 HIS 21 HB3 -0.06 -0.02 0.15 -0.04 3.20 3.22 1wysA16 HIS 21 HD2 -0.00 0.02 -0.13 -0.04 6.97 6.81 1wysA16 HIS 21 HE1 -0.51 -0.01 -0.08 -0.04 7.75 7.11 1wysA16 CYS 22 H -0.46 -0.17 -0.99 -0.55 8.50 6.32 1wysA16 CYS 22 HA -0.44 -0.08 0.31 -0.75 4.58 3.62 1wysA16 CYS 22 HB2 -0.28 -0.10 -0.03 -0.04 2.97 2.52 1wysA16 CYS 22 HB3 -0.19 0.29 -0.13 -0.04 2.97 2.90 1wysA16 ARG 23 H -0.11 0.01 0.15 -0.55 8.46 7.97 1wysA16 ARG 23 HA -0.04 0.29 0.85 -0.75 4.34 4.69 1wysA16 ARG 23 HB2 -0.02 -0.04 0.21 -0.04 1.90 2.01 1wysA16 ARG 23 HB3 -0.03 0.13 0.01 -0.04 1.80 1.87 1wysA16 ARG 23 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 1wysA16 ARG 23 HG3 -0.05 -0.10 0.09 -0.04 1.67 1.56 1wysA16 ARG 23 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1wysA16 ARG 23 HD3 -0.02 -0.04 -0.20 -0.04 3.22 2.92 1wysA16 GLN 24 H -0.07 0.03 -0.05 -0.55 8.47 7.83 1wysA16 GLN 24 HA 0.01 0.11 0.56 -0.75 4.36 4.28 1wysA16 GLN 24 HB2 -0.21 -0.03 0.08 -0.04 2.15 1.95 1wysA16 GLN 24 HB3 0.03 0.03 0.01 -0.04 2.02 2.06 1wysA16 GLN 24 HG2 -0.15 -0.06 0.03 -0.04 2.40 2.18 1wysA16 GLN 24 HG3 -0.27 -0.11 0.03 -0.04 2.39 2.00 1wysA16 GLN 24 HE21 -0.17 -0.03 -0.01 -0.04 6.97 6.71 1wysA16 GLN 24 HE22 -0.06 0.07 0.00 -0.04 7.69 7.65 1wysA16 ARG 25 H 0.10 0.18 0.19 -0.55 8.46 8.38 1wysA16 ARG 25 HA 0.16 0.20 0.92 -0.75 4.34 4.87 1wysA16 ARG 25 HB2 0.05 0.00 0.06 -0.04 1.90 1.96 1wysA16 ARG 25 HB3 0.04 -0.01 0.05 -0.04 1.80 1.84 1wysA16 ARG 25 HG2 0.05 0.04 -0.07 -0.04 1.67 1.65 1wysA16 ARG 25 HG3 0.04 0.11 -0.30 -0.04 1.67 1.49 1wysA16 ARG 25 HD2 0.02 0.04 -0.03 -0.04 3.22 3.21 1wysA16 ARG 25 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1wysA16 ASP 26 H 0.02 0.19 0.13 -0.55 8.40 8.19 1wysA16 ASP 26 HA -0.10 0.07 0.34 -0.75 4.63 4.19 1wysA16 ASP 26 HB2 -0.00 -0.03 0.01 -0.04 2.71 2.65 1wysA16 ASP 26 HB3 0.02 0.08 0.01 -0.04 2.70 2.76 1wysA16 PHE 27 H -0.08 -0.03 -0.51 -0.55 8.34 7.16 1wysA16 PHE 27 HA 0.03 0.18 0.60 -0.75 4.62 4.68 1wysA16 PHE 27 HB2 0.06 -0.19 0.11 -0.04 3.15 3.09 1wysA16 PHE 27 HB3 0.03 0.03 -0.11 -0.04 3.06 2.96 1wysA16 PHE 27 HD2 0.07 0.14 -0.45 -0.04 7.28 7.00 1wysA16 PHE 27 HE2 0.09 0.07 -0.28 -0.04 7.38 7.21 1wysA16 PHE 27 HZ 0.13 -0.14 -0.08 -0.04 7.32 7.19 1wysA16 LEU 28 H 0.35 -0.01 0.15 -0.55 8.37 8.31 1wysA16 LEU 28 HA -0.05 0.27 0.73 -0.75 4.35 4.54 1wysA16 LEU 28 HB2 0.33 -0.16 0.14 -0.04 1.64 1.91 1wysA16 LEU 28 HB3 -0.13 0.13 -0.02 -0.04 1.64 1.58 1wysA16 LEU 28 HG 0.09 -0.03 -0.03 -0.04 1.64 1.64 1wysA16 LEU 28 HD13 0.15 0.00 0.01 -0.04 0.93 1.05 1wysA16 LEU 28 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 1wysA16 PRO 29 HA 0.24 0.01 0.19 -0.51 4.44 4.37 1wysA16 PRO 29 HB2 -0.07 -0.00 -0.11 -0.04 2.28 2.06 1wysA16 PRO 29 HB3 -0.04 0.04 -0.05 -0.04 2.02 1.92 1wysA16 PRO 29 HG2 -0.19 0.02 0.09 -0.04 2.03 1.91 1wysA16 PRO 29 HG3 -0.13 0.06 0.03 -0.04 2.03 1.96 1wysA16 PRO 29 HD2 -0.17 0.08 0.20 -0.04 3.68 3.74 1wysA16 PRO 29 HD3 -0.18 0.26 0.16 -0.04 3.65 3.85 1wysA16 PHE 30 H 0.23 0.23 -0.04 -0.55 8.34 8.21 1wysA16 PHE 30 HA 0.02 0.13 0.77 -0.75 4.62 4.78 1wysA16 PHE 30 HB2 0.07 0.26 0.00 -0.04 3.15 3.44 1wysA16 PHE 30 HB3 0.01 -0.03 -0.09 -0.04 3.06 2.91 1wysA16 PHE 30 HD2 0.06 0.01 -0.11 -0.04 7.28 7.20 1wysA16 PHE 30 HE2 0.04 -0.05 -0.03 -0.04 7.38 7.30 1wysA16 PHE 30 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.28 1wysA16 VAL 31 H 0.04 0.20 -0.01 -0.55 8.24 7.92 1wysA16 VAL 31 HA -0.10 -0.03 0.22 -0.75 4.13 3.46 1wysA16 VAL 31 HB -0.03 0.01 -0.01 -0.04 2.12 2.05 1wysA16 VAL 31 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 1wysA16 VAL 31 HG23 -0.05 0.02 -0.28 -0.04 0.95 0.59 1wysA16 CYS 32 H -0.41 0.62 0.21 -0.55 8.50 8.37 1wysA16 CYS 32 HA -0.11 0.13 0.44 -0.75 4.58 4.29 1wysA16 CYS 32 HB2 -0.88 0.25 0.31 -0.04 2.97 2.61 1wysA16 CYS 32 HB3 -0.53 -0.43 0.33 -0.04 2.97 2.30 1wysA16 ASP 33 H -0.01 0.22 0.19 -0.55 8.40 8.25 1wysA16 ASP 33 HA -0.02 0.16 0.53 -0.75 4.63 4.54 1wysA16 ASP 33 HB2 0.01 -0.01 0.20 -0.04 2.71 2.85 1wysA16 ASP 33 HB3 0.00 0.05 0.19 -0.04 2.70 2.89 1wysA16 GLY 34 H -0.02 0.13 -0.86 -0.55 8.43 7.13 1wysA16 GLY 34 HA2 0.02 0.28 0.86 -0.51 4.01 4.66 1wysA16 GLY 34 HA3 0.06 -0.00 0.26 -0.51 4.01 3.82 1wysA16 CYS 35 H 0.04 0.08 0.12 -0.55 8.50 8.20 1wysA16 CYS 35 HA 0.04 0.25 0.89 -0.75 4.58 5.00 1wysA16 CYS 35 HB2 0.10 0.12 0.18 -0.04 2.97 3.32 1wysA16 CYS 35 HB3 0.13 -0.10 0.07 -0.04 2.97 3.02 1wysA16 SER 36 H -0.04 0.05 -0.10 -0.55 8.46 7.83 1wysA16 SER 36 HA -0.07 0.16 0.28 -0.75 4.49 4.11 1wysA16 SER 36 HB2 -0.02 0.01 -0.11 -0.04 3.95 3.79 1wysA16 SER 36 HB3 -0.01 0.21 0.01 -0.04 3.93 4.10 1wysA16 GLY 37 H -0.28 -0.03 -0.09 -0.55 8.43 7.48 1wysA16 GLY 37 HA2 -0.04 0.25 0.98 -0.51 4.01 4.69 1wysA16 GLY 37 HA3 -0.14 0.02 0.26 -0.51 4.01 3.64 1wysA16 ILE 38 H -0.02 0.25 0.14 -0.55 8.25 8.07 1wysA16 ILE 38 HA -0.11 0.19 0.36 -0.75 4.18 3.86 1wysA16 ILE 38 HB 0.07 0.05 0.17 -0.04 1.89 2.14 1wysA16 ILE 38 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.38 1wysA16 ILE 38 HG13 -0.04 -0.07 -0.17 -0.04 1.21 0.90 1wysA16 ILE 38 HG23 0.13 -0.03 -0.25 -0.04 0.93 0.74 1wysA16 ILE 38 HD13 -0.02 0.02 0.03 -0.04 0.88 0.86 1wysA16 PHE 39 H -0.15 0.62 0.43 -0.55 8.34 8.69 1wysA16 PHE 39 HA 0.02 0.05 0.89 -0.75 4.62 4.82 1wysA16 PHE 39 HB2 0.05 0.19 -0.20 -0.04 3.15 3.15 1wysA16 PHE 39 HB3 0.01 -0.15 0.06 -0.04 3.06 2.94 1wysA16 PHE 39 HD2 -0.12 0.23 -0.44 -0.04 7.28 6.91 1wysA16 PHE 39 HE2 -0.72 -0.03 -0.04 -0.04 7.38 6.55 1wysA16 PHE 39 HZ -0.20 0.01 -0.00 -0.04 7.32 7.09 1wysA16 CYS 40 H -0.11 0.07 0.10 -0.55 8.50 8.01 1wysA16 CYS 40 HA 0.22 0.37 0.39 -0.75 4.58 4.82 1wysA16 CYS 40 HB2 -0.19 -0.04 0.12 -0.04 2.97 2.82 1wysA16 CYS 40 HB3 -1.45 0.11 0.07 -0.04 2.97 1.65 1wysA16 LEU 41 H 0.32 0.22 0.22 -0.55 8.37 8.58 1wysA16 LEU 41 HA -0.19 0.13 0.35 -0.75 4.35 3.88 1wysA16 LEU 41 HB2 0.34 0.08 0.15 -0.04 1.64 2.17 1wysA16 LEU 41 HB3 0.10 -0.05 0.12 -0.04 1.64 1.77 1wysA16 LEU 41 HG -0.28 0.00 0.07 -0.04 1.64 1.40 1wysA16 LEU 41 HD13 0.06 0.02 0.01 -0.04 0.93 0.98 1wysA16 LEU 41 HD23 -0.04 0.01 -0.23 -0.04 0.89 0.59 1wysA16 GLU 42 H -0.06 -0.00 -0.41 -0.55 8.60 7.58 1wysA16 GLU 42 HA -0.07 0.16 0.51 -0.75 4.29 4.13 1wysA16 GLU 42 HB2 -0.28 -0.09 0.05 -0.04 2.09 1.74 1wysA16 GLU 42 HB3 -0.35 0.05 -0.04 -0.04 1.99 1.61 1wysA16 GLU 42 HG2 -0.11 0.05 0.02 -0.04 2.34 2.25 1wysA16 GLU 42 HG3 -0.07 0.05 0.04 -0.04 2.34 2.32 1wysA16 HIS 43 H -0.05 0.18 -0.27 -0.55 8.41 7.72 1wysA16 HIS 43 HA 0.10 0.15 0.84 -0.75 4.63 4.96 1wysA16 HIS 43 HB2 -0.02 -0.12 0.09 -0.04 3.26 3.18 1wysA16 HIS 43 HB3 0.04 0.00 0.16 -0.04 3.20 3.36 1wysA16 HIS 43 HD2 0.06 0.08 -0.11 -0.04 6.97 6.95 1wysA16 HIS 43 HE1 -0.30 -0.05 -0.02 -0.04 7.75 7.34 1wysA16 ARG 44 H 0.08 0.20 -0.51 -0.55 8.46 7.67 1wysA16 ARG 44 HA 0.18 0.07 0.44 -0.75 4.34 4.28 1wysA16 ARG 44 HB2 -0.07 -0.03 -0.04 -0.04 1.90 1.71 1wysA16 ARG 44 HB3 -0.08 0.02 -0.08 -0.04 1.80 1.62 1wysA16 ARG 44 HG2 -0.12 0.21 0.07 -0.04 1.67 1.79 1wysA16 ARG 44 HG3 -0.09 -0.06 -0.38 -0.04 1.67 1.10 1wysA16 ARG 44 HD2 -0.95 -0.04 0.00 -0.04 3.22 2.19 1wysA16 ARG 44 HD3 -0.35 0.02 0.02 -0.04 3.22 2.86 1wysA16 SER 45 H 0.09 0.11 -0.18 -0.55 8.46 7.93 1wysA16 SER 45 HA 0.04 0.13 0.44 -0.75 4.49 4.35 1wysA16 SER 45 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1wysA16 SER 45 HB3 0.01 0.12 0.09 -0.04 3.93 4.10 1wysA16 LYS 46 H 0.02 0.23 0.09 -0.55 8.42 8.21 1wysA16 LYS 46 HA -0.22 0.10 0.57 -0.75 4.32 4.02 1wysA16 LYS 46 HB2 -0.02 0.07 0.13 -0.04 1.87 2.01 1wysA16 LYS 46 HB3 -0.04 0.04 0.17 -0.04 1.79 1.91 1wysA16 LYS 46 HG2 0.12 -0.09 -0.04 -0.04 1.46 1.41 1wysA16 LYS 46 HG3 0.06 0.01 0.01 -0.04 1.46 1.50 1wysA16 LYS 46 HD2 0.01 0.06 0.01 -0.04 1.69 1.73 1wysA16 LYS 46 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1wysA16 LYS 46 HE2 0.03 -0.09 -0.85 -0.04 2.99 2.05 1wysA16 LYS 46 HE3 0.03 -0.08 -0.12 -0.04 2.99 2.77 1wysA16 ASP 47 H -0.06 0.06 -0.81 -0.55 8.40 7.04 1wysA16 ASP 47 HA -0.09 0.29 0.86 -0.75 4.63 4.93 1wysA16 ASP 47 HB2 -0.03 0.08 0.00 -0.04 2.71 2.72 1wysA16 ASP 47 HB3 -0.03 0.04 -0.16 -0.04 2.70 2.51 1wysA16 SER 48 H 0.01 0.03 0.03 -0.55 8.46 7.98 1wysA16 SER 48 HA 0.03 0.15 0.45 -0.75 4.49 4.37 1wysA16 SER 48 HB2 0.27 0.04 0.10 -0.04 3.95 4.31 1wysA16 SER 48 HB3 0.15 0.03 0.19 -0.04 3.93 4.26 1wysA16 HIS 49 H -0.10 0.10 -0.19 -0.55 8.41 7.68 1wysA16 HIS 49 HA -0.12 0.24 0.75 -0.75 4.63 4.75 1wysA16 HIS 49 HB2 -0.19 0.01 0.10 -0.04 3.26 3.15 1wysA16 HIS 49 HB3 -0.19 -0.00 0.01 -0.04 3.20 2.97 1wysA16 HIS 49 HD2 0.06 0.03 -0.09 -0.04 6.97 6.93 1wysA16 HIS 49 HE1 0.27 0.06 -0.17 -0.04 7.75 7.87 1wysA16 GLY 50 H -0.14 0.31 -0.82 -0.55 8.43 7.24 1wysA16 GLY 50 HA2 -0.12 0.10 0.16 -0.51 4.01 3.64 1wysA16 GLY 50 HA3 -0.07 0.04 0.20 -0.51 4.01 3.67 1wysA16 CYS 51 H -0.58 -0.14 -0.63 -0.55 8.50 6.60 1wysA16 CYS 51 HA 0.22 -0.01 0.29 -0.75 4.58 4.32 1wysA16 CYS 51 HB2 -0.29 -0.08 0.06 -0.04 2.97 2.62 1wysA16 CYS 51 HB3 -0.03 0.13 0.02 -0.04 2.97 3.05 1wysA16 SER 52 H 0.12 0.05 0.18 -0.55 8.46 8.26 1wysA16 SER 52 HA 0.02 0.21 0.45 -0.75 4.49 4.42 1wysA16 SER 52 HB2 0.06 -0.13 0.12 -0.04 3.95 3.97 1wysA16 SER 52 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 1wysA16 GLU 53 H 0.07 -0.09 -0.30 -0.55 8.60 7.74 1wysA16 GLU 53 HA 0.04 -0.07 0.23 -0.75 4.29 3.73 1wysA16 GLU 53 HB2 0.01 0.23 -0.27 -0.04 2.09 2.02 1wysA16 GLU 53 HB3 0.01 0.10 0.20 -0.04 1.99 2.26 1wysA16 GLU 53 HG2 0.02 -0.06 0.02 -0.04 2.34 2.27 1wysA16 GLU 53 HG3 0.01 0.04 -0.21 -0.04 2.34 2.14 1wysA16 VAL 54 H 0.03 -0.02 -0.19 -0.55 8.24 7.51 1wysA16 VAL 54 HA 0.01 0.21 0.49 -0.75 4.13 4.09 1wysA16 VAL 54 HB 0.02 0.02 -0.04 -0.04 2.12 2.07 1wysA16 VAL 54 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 1wysA16 VAL 54 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 1wysA16 ASN 55 H 0.02 -0.02 -0.08 -0.55 8.53 7.91 1wysA16 ASN 55 HA 0.00 0.09 0.45 -0.75 4.76 4.56 1wysA16 ASN 55 HB2 0.01 0.17 0.22 -0.04 2.88 3.24 1wysA16 ASN 55 HB3 0.00 0.01 -0.04 -0.04 2.79 2.73 1wysA16 ASN 55 HD21 0.01 0.14 -0.08 -0.04 7.03 7.06 1wysA16 ASN 55 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.55 1wysA16 VAL 56 H 0.01 0.01 -0.24 -0.55 8.24 7.47 1wysA16 VAL 56 HA 0.01 0.19 0.86 -0.75 4.13 4.43 1wysA16 VAL 56 HB 0.01 0.02 -0.09 -0.04 2.12 2.02 1wysA16 VAL 56 HG13 0.01 -0.03 0.10 -0.04 0.97 1.00 1wysA16 VAL 56 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 1wysA16 VAL 57 H 0.01 0.17 0.00 -0.55 8.24 7.87 1wysA16 VAL 57 HA 0.00 0.22 0.68 -0.75 4.13 4.28 1wysA16 VAL 57 HB 0.00 0.11 0.03 -0.04 2.12 2.23 1wysA16 VAL 57 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 1wysA16 VAL 57 HG23 0.00 -0.02 0.07 -0.04 0.95 0.96 1wysA16 LYS 58 H 0.00 0.20 0.17 -0.55 8.42 8.24 1wysA16 LYS 58 HA 0.00 0.18 0.59 -0.75 4.32 4.34 1wysA16 LYS 58 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 1wysA16 LYS 58 HB3 -0.00 0.01 0.03 -0.04 1.79 1.79 1wysA16 LYS 58 HG2 -0.00 0.03 0.11 -0.04 1.46 1.56 1wysA16 LYS 58 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1wysA16 LYS 58 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1wysA16 LYS 58 HD3 -0.00 0.00 0.14 -0.04 1.68 1.78 1wysA16 LYS 58 HE2 -0.00 0.01 0.05 -0.04 2.99 3.00 1wysA16 LYS 58 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1wysA16 GLU 59 H 0.00 0.02 -0.44 -0.55 8.60 7.63 1wysA16 GLU 59 HA 0.00 0.21 0.81 -0.75 4.29 4.55 1wysA16 GLU 59 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1wysA16 GLU 59 HB3 0.00 0.02 0.18 -0.04 1.99 2.15 1wysA16 GLU 59 HG2 -0.00 0.06 -0.07 -0.04 2.34 2.29 1wysA16 GLU 59 HG3 -0.00 -0.08 -0.12 -0.04 2.34 2.10 1wysA16 ARG 60 H 0.00 0.28 -0.52 -0.55 8.46 7.67 1wysA16 ARG 60 HA 0.00 0.11 0.49 -0.75 4.34 4.19 1wysA16 ARG 60 HB2 0.00 -0.07 -0.23 -0.04 1.90 1.56 1wysA16 ARG 60 HB3 0.00 0.04 -0.13 -0.04 1.80 1.66 1wysA16 ARG 60 HG2 0.00 0.03 0.19 -0.04 1.67 1.86 1wysA16 ARG 60 HG3 0.00 -0.00 -0.14 -0.04 1.67 1.49 1wysA16 ARG 60 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1wysA16 ARG 60 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1wysA16 PRO 61 HA 0.00 0.02 0.45 -0.51 4.44 4.40 1wysA16 PRO 61 HB2 0.00 0.08 -0.07 -0.04 2.28 2.25 1wysA16 PRO 61 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1wysA16 PRO 61 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1wysA16 PRO 61 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1wysA16 PRO 61 HD2 0.00 0.11 0.17 -0.04 3.68 3.93 1wysA16 PRO 61 HD3 0.00 0.12 0.08 -0.04 3.65 3.81 1wysA16 LYS 62 H 0.00 0.10 0.18 -0.55 8.42 8.15 1wysA16 LYS 62 HA 0.01 0.03 0.37 -0.75 4.32 3.97 1wysA16 LYS 62 HB2 0.00 0.02 0.00 -0.04 1.87 1.86 1wysA16 LYS 62 HB3 0.00 0.03 0.14 -0.04 1.79 1.93 1wysA16 LYS 62 HG2 0.00 -0.03 0.14 -0.04 1.46 1.53 1wysA16 LYS 62 HG3 0.00 -0.00 0.04 -0.04 1.46 1.45 1wysA16 LYS 62 HD2 0.00 0.03 0.15 -0.04 1.69 1.83 1wysA16 LYS 62 HD3 0.00 -0.02 0.07 -0.04 1.68 1.69 1wysA16 LYS 62 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1wysA16 LYS 62 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02 1wysA16 THR 63 H 0.01 0.14 0.24 -0.55 8.28 8.12 1wysA16 THR 63 HA 0.01 0.16 0.91 -0.75 4.39 4.71 1wysA16 THR 63 HB 0.01 -0.04 0.02 -0.04 4.32 4.27 1wysA16 THR 63 HG23 0.01 0.03 -0.14 -0.04 1.22 1.07 1wysA16 ASP 64 H 0.01 0.14 0.10 -0.55 8.40 8.11 1wysA16 ASP 64 HA 0.01 0.06 0.43 -0.75 4.63 4.38 1wysA16 ASP 64 HB2 0.01 0.03 0.10 -0.04 2.71 2.80 1wysA16 ASP 64 HB3 0.01 -0.00 0.22 -0.04 2.70 2.88 1wysA16 GLU 65 H 0.03 0.33 0.25 -0.55 8.60 8.67 1wysA16 GLU 65 HA 0.04 0.10 0.90 -0.75 4.29 4.58 1wysA16 GLU 65 HB2 0.04 0.07 0.10 -0.04 2.09 2.25 1wysA16 GLU 65 HB3 0.05 -0.00 -0.01 -0.04 1.99 1.98 1wysA16 GLU 65 HG2 0.02 -0.06 -0.61 -0.04 2.34 1.65 1wysA16 GLU 65 HG3 0.02 0.00 -0.09 -0.04 2.34 2.23 1wysA16 HIS 66 H 0.08 0.16 0.09 -0.55 8.41 8.20 1wysA16 HIS 66 HA 0.01 0.02 0.30 -0.75 4.63 4.20 1wysA16 HIS 66 HB2 0.01 -0.04 -0.07 -0.04 3.26 3.12 1wysA16 HIS 66 HB3 0.01 0.23 0.10 -0.04 3.20 3.49 1wysA16 HIS 66 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1wysA16 HIS 66 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 1wysA16 LYS 67 H -0.01 0.05 -0.20 -0.55 8.42 7.71 1wysA16 LYS 67 HA -0.02 0.21 0.87 -0.75 4.32 4.63 1wysA16 LYS 67 HB2 0.01 0.05 -0.11 -0.04 1.87 1.79 1wysA16 LYS 67 HB3 0.00 -0.06 -0.00 -0.04 1.79 1.69 1wysA16 LYS 67 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.28 1wysA16 LYS 67 HG3 0.01 0.03 -0.34 -0.04 1.46 1.11 1wysA16 LYS 67 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1wysA16 LYS 67 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 1wysA16 LYS 67 HE2 -0.00 -0.02 0.10 -0.04 2.99 3.03 1wysA16 LYS 67 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1wysA16 SER 68 H -0.02 0.31 0.14 -0.55 8.46 8.34 1wysA16 SER 68 HA 0.01 0.09 0.61 -0.75 4.49 4.45 1wysA16 SER 68 HB2 -0.08 0.08 -0.22 -0.04 3.95 3.69 1wysA16 SER 68 HB3 -0.08 0.01 -0.08 -0.04 3.93 3.75 1wysA16 TYR 69 H 0.07 0.20 0.03 -0.55 8.29 8.05 1wysA16 TYR 69 HA -0.02 0.09 0.60 -0.75 4.56 4.48 1wysA16 TYR 69 HB2 -0.01 0.09 -0.24 -0.04 3.06 2.85 1wysA16 TYR 69 HB3 -0.01 -0.02 0.04 -0.04 2.98 2.95 1wysA16 TYR 69 HD2 -0.01 0.02 0.03 -0.04 7.15 7.16 1wysA16 TYR 69 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 1wysA16 SER 70 H -0.23 0.30 0.16 -0.55 8.46 8.15 1wysA16 SER 70 HA -0.23 0.11 0.62 -0.75 4.49 4.23 1wysA16 SER 70 HB2 -0.06 -0.02 -0.30 -0.04 3.95 3.53 1wysA16 SER 70 HB3 -0.08 0.02 -0.07 -0.04 3.93 3.76 1wysA16 GLY 71 H -0.15 0.14 0.05 -0.55 8.43 7.92 1wysA16 GLY 71 HA2 -0.13 0.24 0.89 -0.51 4.01 4.50 1wysA16 GLY 71 HA3 -0.12 -0.01 0.35 -0.51 4.01 3.72 1wysA16 PRO 72 HA -0.04 0.03 0.45 -0.51 4.44 4.36 1wysA16 PRO 72 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.22 1wysA16 PRO 72 HB3 -0.03 -0.00 0.03 -0.04 2.02 1.97 1wysA16 PRO 72 HG2 -0.04 0.04 0.11 -0.04 2.03 2.10 1wysA16 PRO 72 HG3 -0.04 0.02 0.01 -0.04 2.03 1.97 1wysA16 PRO 72 HD2 -0.08 0.25 0.12 -0.04 3.68 3.93 1wysA16 PRO 72 HD3 -0.08 -0.06 -0.56 -0.04 3.65 2.92 1wysA16 SER 73 H -0.03 0.24 0.26 -0.55 8.46 8.38 1wysA16 SER 73 HA -0.02 0.11 0.72 -0.75 4.49 4.55 1wysA16 SER 73 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 1wysA16 SER 73 HB3 -0.02 0.07 -0.22 -0.04 3.93 3.71 1wysA16 SER 74 H -0.01 0.26 0.19 -0.55 8.46 8.35 1wysA16 SER 74 HA -0.01 0.17 0.68 -0.75 4.49 4.58 1wysA16 SER 74 HB2 -0.01 0.01 -0.26 -0.04 3.95 3.65 1wysA16 SER 74 HB3 -0.01 0.00 -0.07 -0.04 3.93 3.81 1wysA16 GLY 75 H -0.01 0.24 0.06 -0.55 8.43 8.17 1wysA16 GLY 75 HA2 -0.01 0.07 0.16 -0.51 4.01 3.72 1wysA16 GLY 75 HA3 -0.01 0.22 0.56 -0.51 4.01 4.27