============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 15 1.000 24.111 10.486 71.301 -99.200 -91.000 PHE 16 1.000 29.823 7.126 69.697 -99.200 -91.000 PHE 31 1.000 7.795 7.932 47.618 -99.200 -91.000 TYR 35 0.840 2.810 -0.870 44.519 -99.200 -91.000 TYR 63 0.840 31.904 2.257 56.362 -99.200 -91.000 PHE 72 1.000 33.338 4.045 73.731 -99.200 -91.000 HIS 77 0.900 27.564 6.939 58.771 -99.200 -91.000 HIS 81 0.900 23.662 5.462 48.734 -99.200 -91.000 TYR 86 0.840 20.718 -4.411 52.790 -99.200 -91.000 TYR 87 0.840 19.981 -3.966 59.014 -99.200 -91.000 HIS 88 0.900 12.644 -3.166 54.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xwdA1 ASP 3 HA 0.02 -0.01 0.13 -0.75 4.63 4.01 1xwdA1 ASP 3 HB2 0.01 -0.10 0.11 -0.04 2.71 2.69 1xwdA1 ASP 3 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1xwdA1 VAL 4 H 0.01 0.08 0.02 -0.55 8.24 7.81 1xwdA1 VAL 4 HA 0.02 0.20 0.66 -0.75 4.13 4.25 1xwdA1 VAL 4 HB 0.01 -0.05 0.19 -0.04 2.12 2.23 1xwdA1 VAL 4 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 1xwdA1 VAL 4 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 1xwdA1 GLN 5 H 0.02 0.52 -0.18 -0.55 8.47 8.29 1xwdA1 GLN 5 HA 0.01 0.04 0.59 -0.75 4.36 4.25 1xwdA1 GLN 5 HB2 0.01 -0.06 0.08 -0.04 2.15 2.14 1xwdA1 GLN 5 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1xwdA1 GLN 5 HG2 0.02 0.12 0.04 -0.04 2.40 2.53 1xwdA1 GLN 5 HG3 0.02 -0.03 -0.15 -0.04 2.39 2.19 1xwdA1 GLN 5 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1xwdA1 GLN 5 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 1xwdA1 ASP 6 H 0.01 0.09 0.06 -0.55 8.40 8.02 1xwdA1 ASP 6 HA 0.01 0.34 0.89 -0.75 4.63 5.12 1xwdA1 ASP 6 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 1xwdA1 ASP 6 HB3 0.01 -0.00 -0.08 -0.04 2.70 2.58 1xwdA1 CYS 7 H 0.02 0.22 0.01 -0.55 8.50 8.20 1xwdA1 CYS 7 HA 0.01 0.11 0.58 -0.75 4.58 4.53 1xwdA1 CYS 7 HB2 0.02 0.03 -0.31 -0.04 2.97 2.68 1xwdA1 CYS 7 HB3 0.03 -0.01 0.07 -0.04 2.97 3.01 1xwdA1 PRO 8 HA 0.02 -0.01 0.41 -0.51 4.44 4.35 1xwdA1 PRO 8 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1xwdA1 PRO 8 HB3 0.01 0.04 0.06 -0.04 2.02 2.10 1xwdA1 PRO 8 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1xwdA1 PRO 8 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 1xwdA1 PRO 8 HD2 0.01 0.11 0.10 -0.04 3.68 3.86 1xwdA1 PRO 8 HD3 0.01 0.15 0.02 -0.04 3.65 3.79 1xwdA1 GLU 9 H 0.02 0.06 0.19 -0.55 8.60 8.32 1xwdA1 GLU 9 HA 0.02 0.14 0.51 -0.75 4.29 4.21 1xwdA1 GLU 9 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 1xwdA1 GLU 9 HB3 0.02 -0.05 0.15 -0.04 1.99 2.06 1xwdA1 GLU 9 HG2 0.02 0.09 -0.49 -0.04 2.34 1.92 1xwdA1 GLU 9 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 1xwdA1 CYS 10 H 0.03 0.26 0.18 -0.55 8.50 8.41 1xwdA1 CYS 10 HA 0.03 0.13 0.38 -0.75 4.58 4.36 1xwdA1 CYS 10 HB2 0.03 0.01 -0.19 -0.04 2.97 2.77 1xwdA1 CYS 10 HB3 0.03 -0.03 -0.01 -0.04 2.97 2.93 1xwdA1 THR 11 H 0.03 0.63 0.35 -0.55 8.28 8.74 1xwdA1 THR 11 HA 0.03 0.00 0.41 -0.75 4.39 4.08 1xwdA1 THR 11 HB 0.02 0.14 -0.04 -0.04 4.32 4.40 1xwdA1 THR 11 HG23 0.02 -0.05 0.11 -0.04 1.22 1.26 1xwdA1 LEU 12 H 0.03 0.11 0.10 -0.55 8.37 8.06 1xwdA1 LEU 12 HA 0.06 0.11 0.47 -0.75 4.35 4.24 1xwdA1 LEU 12 HB2 0.03 -0.00 0.06 -0.04 1.64 1.68 1xwdA1 LEU 12 HB3 0.04 0.03 -0.11 -0.04 1.64 1.56 1xwdA1 LEU 12 HG 0.04 -0.13 -0.20 -0.04 1.64 1.31 1xwdA1 LEU 12 HD13 0.03 0.06 -0.18 -0.04 0.93 0.80 1xwdA1 LEU 12 HD23 0.10 -0.01 -0.46 -0.04 0.89 0.47 1xwdA1 GLN 13 H 0.05 0.38 0.39 -0.55 8.47 8.74 1xwdA1 GLN 13 HA 0.02 0.12 0.68 -0.75 4.36 4.43 1xwdA1 GLN 13 HB2 0.04 0.02 0.00 -0.04 2.15 2.17 1xwdA1 GLN 13 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1xwdA1 GLN 13 HG2 0.03 0.04 -0.58 -0.04 2.40 1.85 1xwdA1 GLN 13 HG3 0.03 -0.03 -0.10 -0.04 2.39 2.25 1xwdA1 GLN 13 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 1xwdA1 GLN 13 HE22 0.02 0.02 -0.09 -0.04 7.69 7.60 1xwdA1 GLU 14 H 0.01 0.15 0.12 -0.55 8.60 8.34 1xwdA1 GLU 14 HA 0.01 0.22 1.00 -0.75 4.29 4.77 1xwdA1 GLU 14 HB2 0.00 0.04 -0.00 -0.04 2.09 2.09 1xwdA1 GLU 14 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 1xwdA1 GLU 14 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.33 1xwdA1 GLU 14 HG3 -0.03 0.00 -0.08 -0.04 2.34 2.20 1xwdA1 ASN 15 H 0.03 0.65 0.32 -0.55 8.53 8.99 1xwdA1 ASN 15 HA 0.08 0.15 0.58 -0.75 4.76 4.81 1xwdA1 ASN 15 HB2 0.09 0.08 0.01 -0.04 2.88 3.02 1xwdA1 ASN 15 HB3 0.18 -0.05 0.15 -0.04 2.79 3.03 1xwdA1 ASN 15 HD21 0.40 0.02 -0.02 -0.04 7.03 7.38 1xwdA1 ASN 15 HD22 0.17 0.05 -0.04 -0.04 7.74 7.88 1xwdA1 PRO 16 HA -0.19 0.09 0.29 -0.51 4.44 4.12 1xwdA1 PRO 16 HB2 -1.01 0.03 0.00 -0.04 2.28 1.25 1xwdA1 PRO 16 HB3 -0.35 0.04 0.09 -0.04 2.02 1.76 1xwdA1 PRO 16 HG2 -0.43 0.03 0.09 -0.04 2.03 1.69 1xwdA1 PRO 16 HG3 -0.20 0.09 0.11 -0.04 2.03 1.99 1xwdA1 PRO 16 HD2 -0.23 0.03 0.20 -0.04 3.68 3.64 1xwdA1 PRO 16 HD3 -0.05 0.28 0.37 -0.04 3.65 4.21 1xwdA1 PHE 17 H -0.23 0.04 -0.23 -0.55 8.34 7.38 1xwdA1 PHE 17 HA -0.19 0.18 0.50 -0.75 4.62 4.35 1xwdA1 PHE 17 HB2 -0.69 0.00 -0.05 -0.04 3.15 2.37 1xwdA1 PHE 17 HB3 -0.44 0.03 0.06 -0.04 3.06 2.67 1xwdA1 PHE 17 HD2 -0.08 -0.00 -0.00 -0.04 7.28 7.15 1xwdA1 PHE 17 HE2 -0.04 0.02 0.01 -0.04 7.38 7.33 1xwdA1 PHE 17 HZ -0.03 0.02 0.01 -0.04 7.32 7.27 1xwdA1 PHE 18 H 0.20 0.04 -0.16 -0.55 8.34 7.87 1xwdA1 PHE 18 HA 0.03 0.24 0.97 -0.75 4.62 5.11 1xwdA1 PHE 18 HB2 0.01 -0.02 -0.01 -0.04 3.15 3.10 1xwdA1 PHE 18 HB3 0.01 -0.00 0.06 -0.04 3.06 3.09 1xwdA1 PHE 18 HD2 0.00 -0.03 -0.06 -0.04 7.28 7.15 1xwdA1 PHE 18 HE2 -0.39 -0.01 -0.07 -0.04 7.38 6.87 1xwdA1 PHE 18 HZ -0.28 0.01 -0.06 -0.04 7.32 6.95 1xwdA1 SER 19 H 0.06 0.28 -0.07 -0.55 8.46 8.19 1xwdA1 SER 19 HA 0.06 -0.01 0.72 -0.75 4.49 4.50 1xwdA1 SER 19 HB2 -0.01 0.10 0.03 -0.04 3.95 4.03 1xwdA1 SER 19 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 1xwdA1 GLN 20 H 0.03 0.35 0.08 -0.55 8.47 8.39 1xwdA1 GLN 20 HA 0.01 0.17 0.65 -0.75 4.36 4.44 1xwdA1 GLN 20 HB2 0.04 0.07 0.03 -0.04 2.15 2.25 1xwdA1 GLN 20 HB3 0.02 0.07 -0.08 -0.04 2.02 1.99 1xwdA1 GLN 20 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 1xwdA1 GLN 20 HG3 0.03 0.13 -0.04 -0.04 2.39 2.47 1xwdA1 GLN 20 HE21 0.04 -0.07 0.03 -0.04 6.97 6.93 1xwdA1 GLN 20 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 1xwdA1 PRO 21 HA 0.00 0.00 0.46 -0.51 4.44 4.39 1xwdA1 PRO 21 HB2 0.00 0.03 0.07 -0.04 2.28 2.35 1xwdA1 PRO 21 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1xwdA1 PRO 21 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 1xwdA1 PRO 21 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 1xwdA1 PRO 21 HD2 0.01 0.11 0.19 -0.04 3.68 3.94 1xwdA1 PRO 21 HD3 0.00 0.18 0.17 -0.04 3.65 3.97 1xwdA1 GLY 22 H 0.00 0.11 0.14 -0.55 8.43 8.15 1xwdA1 GLY 22 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 1xwdA1 GLY 22 HA3 0.01 0.14 0.60 -0.51 4.01 4.24 1xwdA1 ALA 23 H 0.01 0.38 -0.71 -0.55 8.40 7.53 1xwdA1 ALA 23 HA 0.02 0.17 0.78 -0.75 4.34 4.56 1xwdA1 ALA 23 HB3 0.02 -0.00 -0.03 -0.04 1.41 1.35 1xwdA1 PRO 24 HA 0.03 -0.03 0.71 -0.51 4.44 4.63 1xwdA1 PRO 24 HB2 0.01 0.02 -0.10 -0.04 2.28 2.17 1xwdA1 PRO 24 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 1xwdA1 PRO 24 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 1xwdA1 PRO 24 HG3 0.01 0.02 -0.02 -0.04 2.03 1.99 1xwdA1 PRO 24 HD2 0.01 0.14 0.11 -0.04 3.68 3.90 1xwdA1 PRO 24 HD3 0.01 0.06 -0.14 -0.04 3.65 3.54 1xwdA1 ILE 25 H 0.04 0.13 0.16 -0.55 8.25 8.04 1xwdA1 ILE 25 HA 0.00 0.20 0.85 -0.75 4.18 4.48 1xwdA1 ILE 25 HB -0.05 0.06 0.04 -0.04 1.89 1.90 1xwdA1 ILE 25 HG12 0.12 0.11 -0.21 -0.04 1.49 1.47 1xwdA1 ILE 25 HG13 0.07 -0.15 0.10 -0.04 1.21 1.19 1xwdA1 ILE 25 HG23 0.02 0.03 -0.14 -0.04 0.93 0.79 1xwdA1 ILE 25 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.69 1xwdA1 LEU 26 H -0.02 0.15 0.17 -0.55 8.37 8.11 1xwdA1 LEU 26 HA -0.00 0.23 1.06 -0.75 4.35 4.88 1xwdA1 LEU 26 HB2 0.03 0.16 0.05 -0.04 1.64 1.83 1xwdA1 LEU 26 HB3 0.04 -0.08 0.00 -0.04 1.64 1.56 1xwdA1 LEU 26 HG 0.01 -0.03 -0.39 -0.04 1.64 1.20 1xwdA1 LEU 26 HD13 0.02 -0.02 -0.24 -0.04 0.93 0.65 1xwdA1 LEU 26 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.66 1xwdA1 GLN 27 H 0.03 0.67 0.42 -0.55 8.47 9.05 1xwdA1 GLN 27 HA 0.01 0.05 0.88 -0.75 4.36 4.55 1xwdA1 GLN 27 HB2 -0.07 0.02 -0.26 -0.04 2.15 1.80 1xwdA1 GLN 27 HB3 0.04 0.01 -0.09 -0.04 2.02 1.93 1xwdA1 GLN 27 HG2 0.10 0.10 -0.31 -0.04 2.40 2.24 1xwdA1 GLN 27 HG3 0.06 -0.03 0.04 -0.04 2.39 2.43 1xwdA1 GLN 27 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.93 1xwdA1 GLN 27 HE22 0.05 0.03 -0.01 -0.04 7.69 7.72 1xwdA1 CYS 28 H 0.60 0.11 0.08 -0.55 8.50 8.74 1xwdA1 CYS 28 HA 0.08 0.31 0.66 -0.75 4.58 4.87 1xwdA1 CYS 28 HB2 -0.05 -0.03 -0.02 -0.04 2.97 2.82 1xwdA1 CYS 28 HB3 0.00 0.02 -0.30 -0.04 2.97 2.65 1xwdA1 MET 29 H 0.05 0.65 0.34 -0.55 8.47 8.96 1xwdA1 MET 29 HA 0.03 0.13 0.56 -0.75 4.52 4.49 1xwdA1 MET 29 HB2 0.03 -0.02 0.07 -0.04 2.15 2.20 1xwdA1 MET 29 HB3 0.05 0.04 -0.08 -0.04 2.03 2.00 1xwdA1 MET 29 HG2 0.05 0.07 -0.07 -0.04 2.63 2.63 1xwdA1 MET 29 HG3 0.03 0.02 -0.16 -0.04 2.56 2.41 1xwdA1 MET 29 HE3 0.07 0.00 -0.22 -0.04 2.10 1.91 1xwdA1 GLY 30 H 0.02 0.24 0.17 -0.55 8.43 8.31 1xwdA1 GLY 30 HA2 0.02 0.11 0.19 -0.51 4.01 3.82 1xwdA1 GLY 30 HA3 0.02 0.09 0.48 -0.51 4.01 4.09 1xwdA1 CYS 31 H 0.02 0.22 0.11 -0.55 8.50 8.30 1xwdA1 CYS 31 HA 0.01 0.14 1.00 -0.75 4.58 4.97 1xwdA1 CYS 31 HB2 0.03 0.11 -0.20 -0.04 2.97 2.87 1xwdA1 CYS 31 HB3 0.03 0.04 -0.12 -0.04 2.97 2.88 1xwdA1 CYS 32 H 0.01 0.22 0.18 -0.55 8.50 8.36 1xwdA1 CYS 32 HA 0.05 0.12 0.83 -0.75 4.58 4.83 1xwdA1 CYS 32 HB2 -0.01 0.16 -0.05 -0.04 2.97 3.03 1xwdA1 CYS 32 HB3 0.01 0.00 -0.07 -0.04 2.97 2.88 1xwdA1 PHE 33 H 0.17 0.08 0.13 -0.55 8.34 8.18 1xwdA1 PHE 33 HA -0.00 0.18 0.78 -0.75 4.62 4.83 1xwdA1 PHE 33 HB2 -0.00 0.01 0.07 -0.04 3.15 3.19 1xwdA1 PHE 33 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.04 1xwdA1 PHE 33 HD2 0.00 -0.03 -0.11 -0.04 7.28 7.10 1xwdA1 PHE 33 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 1xwdA1 PHE 33 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.22 1xwdA1 SER 34 H -1.06 0.35 0.29 -0.55 8.46 7.50 1xwdA1 SER 34 HA -0.30 0.11 0.60 -0.75 4.49 4.16 1xwdA1 SER 34 HB2 -0.17 0.05 0.20 -0.04 3.95 3.99 1xwdA1 SER 34 HB3 -0.16 -0.09 0.09 -0.04 3.93 3.73 1xwdA1 ARG 35 H -0.15 0.69 0.39 -0.55 8.46 8.84 1xwdA1 ARG 35 HA -0.13 0.05 0.58 -0.75 4.34 4.08 1xwdA1 ARG 35 HB2 0.08 0.04 0.11 -0.04 1.90 2.09 1xwdA1 ARG 35 HB3 -0.18 0.16 -0.11 -0.04 1.80 1.62 1xwdA1 ARG 35 HG2 0.13 -0.05 -0.19 -0.04 1.67 1.52 1xwdA1 ARG 35 HG3 0.21 -0.05 -0.17 -0.04 1.67 1.61 1xwdA1 ARG 35 HD2 0.21 0.05 -0.13 -0.04 3.22 3.32 1xwdA1 ARG 35 HD3 0.33 0.01 -0.09 -0.04 3.22 3.42 1xwdA1 ALA 36 H 0.02 0.23 0.25 -0.55 8.40 8.35 1xwdA1 ALA 36 HA -0.11 0.32 1.20 -0.75 4.34 5.00 1xwdA1 ALA 36 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.33 1xwdA1 TYR 37 H -0.29 0.66 0.38 -0.55 8.29 8.49 1xwdA1 TYR 37 HA 0.01 0.07 0.56 -0.75 4.56 4.45 1xwdA1 TYR 37 HB2 0.01 0.03 0.10 -0.04 3.06 3.16 1xwdA1 TYR 37 HB3 0.02 0.12 -0.14 -0.04 2.98 2.93 1xwdA1 TYR 37 HD2 0.02 0.14 -0.38 -0.04 7.15 6.88 1xwdA1 TYR 37 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.69 1xwdA1 PRO 38 HA 0.03 0.17 0.59 -0.51 4.44 4.71 1xwdA1 PRO 38 HB2 0.10 -0.02 0.06 -0.04 2.28 2.37 1xwdA1 PRO 38 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 1xwdA1 PRO 38 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 1xwdA1 PRO 38 HG3 0.05 0.04 0.12 -0.04 2.03 2.20 1xwdA1 PRO 38 HD2 0.18 0.11 0.21 -0.04 3.68 4.13 1xwdA1 PRO 38 HD3 0.12 0.12 0.24 -0.04 3.65 4.09 1xwdA1 THR 39 H -0.00 0.46 0.11 -0.55 8.28 8.30 1xwdA1 THR 39 HA 0.03 0.07 0.43 -0.75 4.39 4.17 1xwdA1 THR 39 HB 0.00 -0.05 0.06 -0.04 4.32 4.29 1xwdA1 THR 39 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 1xwdA1 PRO 40 HA 0.06 0.05 0.50 -0.51 4.44 4.54 1xwdA1 PRO 40 HB2 0.06 -0.17 0.12 -0.04 2.28 2.24 1xwdA1 PRO 40 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1xwdA1 PRO 40 HG2 0.13 0.03 0.09 -0.04 2.03 2.24 1xwdA1 PRO 40 HG3 0.12 0.11 0.11 -0.04 2.03 2.33 1xwdA1 PRO 40 HD2 0.12 0.03 0.21 -0.04 3.68 4.00 1xwdA1 PRO 40 HD3 0.29 0.40 0.26 -0.04 3.65 4.55 1xwdA1 LEU 41 H 0.03 0.18 0.20 -0.55 8.37 8.24 1xwdA1 LEU 41 HA 0.02 0.12 0.38 -0.75 4.35 4.11 1xwdA1 LEU 41 HB2 0.02 -0.03 0.17 -0.04 1.64 1.76 1xwdA1 LEU 41 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 1xwdA1 LEU 41 HG 0.01 0.02 0.03 -0.04 1.64 1.66 1xwdA1 LEU 41 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1xwdA1 LEU 41 HD23 0.01 0.00 0.02 -0.04 0.89 0.89 1xwdA1 ARG 42 H 0.02 0.05 -0.30 -0.55 8.46 7.68 1xwdA1 ARG 42 HA 0.01 0.09 0.31 -0.75 4.34 4.00 1xwdA1 ARG 42 HB2 0.01 -0.00 0.05 -0.04 1.90 1.92 1xwdA1 ARG 42 HB3 0.02 -0.02 0.00 -0.04 1.80 1.77 1xwdA1 ARG 42 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 1xwdA1 ARG 42 HG3 0.01 0.03 -0.19 -0.04 1.67 1.48 1xwdA1 ARG 42 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1xwdA1 ARG 42 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1xwdA1 SER 43 H 0.03 0.30 -0.33 -0.55 8.46 7.90 1xwdA1 SER 43 HA 0.02 0.04 0.38 -0.75 4.49 4.18 1xwdA1 SER 43 HB2 0.03 0.20 0.10 -0.04 3.95 4.24 1xwdA1 SER 43 HB3 0.02 -0.00 -0.05 -0.04 3.93 3.85 1xwdA1 LYS 44 H 0.01 0.37 -0.20 -0.55 8.42 8.06 1xwdA1 LYS 44 HA 0.00 -0.01 0.22 -0.75 4.32 3.78 1xwdA1 LYS 44 HB2 0.01 0.14 0.06 -0.04 1.87 2.04 1xwdA1 LYS 44 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 1xwdA1 LYS 44 HG2 0.00 -0.08 -0.06 -0.04 1.46 1.28 1xwdA1 LYS 44 HG3 0.01 0.07 -0.11 -0.04 1.46 1.38 1xwdA1 LYS 44 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 1xwdA1 LYS 44 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.50 1xwdA1 LYS 44 HE2 0.00 0.01 -0.12 -0.04 2.99 2.84 1xwdA1 LYS 44 HE3 0.01 0.27 -0.14 -0.04 2.99 3.10 1xwdA1 LYS 45 H 0.01 0.28 -0.91 -0.55 8.42 7.25 1xwdA1 LYS 45 HA 0.00 0.10 0.56 -0.75 4.32 4.23 1xwdA1 LYS 45 HB2 0.01 0.23 0.07 -0.04 1.87 2.13 1xwdA1 LYS 45 HB3 0.00 -0.06 0.06 -0.04 1.79 1.75 1xwdA1 LYS 45 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.35 1xwdA1 LYS 45 HG3 0.01 0.10 -0.03 -0.04 1.46 1.50 1xwdA1 LYS 45 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1xwdA1 LYS 45 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1xwdA1 LYS 45 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 1xwdA1 LYS 45 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.84 1xwdA1 THR 46 H 0.01 0.79 0.03 -0.55 8.28 8.55 1xwdA1 THR 46 HA 0.00 0.12 0.75 -0.75 4.39 4.51 1xwdA1 THR 46 HB 0.00 -0.07 0.17 -0.04 4.32 4.39 1xwdA1 THR 46 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1xwdA1 MET 47 H 0.00 0.30 -0.53 -0.55 8.47 7.70 1xwdA1 MET 47 HA -0.00 0.11 1.01 -0.75 4.52 4.88 1xwdA1 MET 47 HB2 -0.01 -0.03 -0.05 -0.04 2.15 2.02 1xwdA1 MET 47 HB3 -0.00 0.01 -0.17 -0.04 2.03 1.83 1xwdA1 MET 47 HG2 -0.00 0.04 -0.06 -0.04 2.63 2.57 1xwdA1 MET 47 HG3 -0.00 -0.02 -0.17 -0.04 2.56 2.32 1xwdA1 MET 47 HE3 -0.01 0.01 0.04 -0.04 2.10 2.11 1xwdA1 LEU 48 H -0.00 0.15 0.12 -0.55 8.37 8.09 1xwdA1 LEU 48 HA -0.00 0.13 0.50 -0.75 4.35 4.22 1xwdA1 LEU 48 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1xwdA1 LEU 48 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.62 1xwdA1 LEU 48 HG -0.00 0.02 0.01 -0.04 1.64 1.63 1xwdA1 LEU 48 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1xwdA1 LEU 48 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1xwdA1 VAL 49 H -0.01 0.06 -0.21 -0.55 8.24 7.54 1xwdA1 VAL 49 HA -0.01 0.17 0.91 -0.75 4.13 4.45 1xwdA1 VAL 49 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 1xwdA1 VAL 49 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 1xwdA1 VAL 49 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 1xwdA1 GLN 50 H -0.01 0.15 0.07 -0.55 8.47 8.14 1xwdA1 GLN 50 HA -0.01 0.08 0.23 -0.75 4.36 3.91 1xwdA1 GLN 50 HB2 -0.01 -0.03 0.16 -0.04 2.15 2.23 1xwdA1 GLN 50 HB3 -0.00 -0.03 -0.07 -0.04 2.02 1.87 1xwdA1 GLN 50 HG2 -0.00 0.09 -0.04 -0.04 2.40 2.41 1xwdA1 GLN 50 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.34 1xwdA1 GLN 50 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1xwdA1 GLN 50 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 1xwdA1 LYS 51 H -0.01 0.22 0.14 -0.55 8.42 8.21 1xwdA1 LYS 51 HA -0.02 0.13 0.99 -0.75 4.32 4.67 1xwdA1 LYS 51 HB2 -0.03 0.01 0.18 -0.04 1.87 1.99 1xwdA1 LYS 51 HB3 -0.03 0.03 0.11 -0.04 1.79 1.86 1xwdA1 LYS 51 HG2 -0.02 0.11 -0.31 -0.04 1.46 1.21 1xwdA1 LYS 51 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.38 1xwdA1 LYS 51 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 1xwdA1 LYS 51 HD3 -0.02 0.07 -0.06 -0.04 1.68 1.62 1xwdA1 LYS 51 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1xwdA1 LYS 51 HE3 -0.02 0.01 -0.17 -0.04 2.99 2.76 1xwdA1 ASN 52 H -0.01 0.19 0.08 -0.55 8.53 8.24 1xwdA1 ASN 52 HA -0.01 0.10 0.40 -0.75 4.76 4.50 1xwdA1 ASN 52 HB2 -0.01 0.00 0.09 -0.04 2.88 2.92 1xwdA1 ASN 52 HB3 -0.00 0.00 0.09 -0.04 2.79 2.84 1xwdA1 ASN 52 HD21 -0.00 0.02 0.00 -0.04 7.03 7.00 1xwdA1 ASN 52 HD22 -0.00 0.00 0.02 -0.04 7.74 7.71 1xwdA1 VAL 53 H -0.03 0.10 -0.34 -0.55 8.24 7.41 1xwdA1 VAL 53 HA -0.06 0.15 0.98 -0.75 4.13 4.44 1xwdA1 VAL 53 HB -0.05 -0.03 -0.02 -0.04 2.12 1.98 1xwdA1 VAL 53 HG13 -0.07 0.00 -0.19 -0.04 0.97 0.67 1xwdA1 VAL 53 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.68 1xwdA1 THR 54 H -0.25 0.77 0.29 -0.55 8.28 8.54 1xwdA1 THR 54 HA -0.16 0.14 0.92 -0.75 4.39 4.53 1xwdA1 THR 54 HB -0.60 0.11 0.03 -0.04 4.32 3.81 1xwdA1 THR 54 HG23 -0.23 -0.01 -0.14 -0.04 1.22 0.80 1xwdA1 SER 55 H -0.13 0.24 0.17 -0.55 8.46 8.19 1xwdA1 SER 55 HA -0.15 0.31 1.13 -0.75 4.49 5.03 1xwdA1 SER 55 HB2 -0.06 -0.00 -0.03 -0.04 3.95 3.82 1xwdA1 SER 55 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.83 1xwdA1 GLU 56 H -0.02 0.66 0.33 -0.55 8.60 9.02 1xwdA1 GLU 56 HA 0.01 0.15 0.92 -0.75 4.29 4.61 1xwdA1 GLU 56 HB2 0.09 -0.02 -0.02 -0.04 2.09 2.10 1xwdA1 GLU 56 HB3 0.07 0.01 0.07 -0.04 1.99 2.10 1xwdA1 GLU 56 HG2 0.09 0.01 -0.22 -0.04 2.34 2.18 1xwdA1 GLU 56 HG3 0.18 0.07 -0.02 -0.04 2.34 2.52 1xwdA1 SER 57 H -0.03 0.29 0.20 -0.55 8.46 8.36 1xwdA1 SER 57 HA -0.09 0.15 0.96 -0.75 4.49 4.76 1xwdA1 SER 57 HB2 -0.19 0.07 -0.11 -0.04 3.95 3.66 1xwdA1 SER 57 HB3 -0.10 0.04 -0.09 -0.04 3.93 3.73 1xwdA1 THR 58 H -0.08 0.37 0.20 -0.55 8.28 8.22 1xwdA1 THR 58 HA -0.11 0.19 0.74 -0.75 4.39 4.46 1xwdA1 THR 58 HB -0.00 -0.01 -0.16 -0.04 4.32 4.11 1xwdA1 THR 58 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.07 1xwdA1 CYS 59 H -0.12 1.20 0.26 -0.55 8.50 9.30 1xwdA1 CYS 59 HA -0.06 0.19 0.94 -0.75 4.58 4.89 1xwdA1 CYS 59 HB2 -0.13 0.08 -0.20 -0.04 2.97 2.68 1xwdA1 CYS 59 HB3 -0.05 0.07 -0.08 -0.04 2.97 2.87 1xwdA1 CYS 60 H -0.02 0.18 0.06 -0.55 8.50 8.18 1xwdA1 CYS 60 HA 0.02 0.11 0.49 -0.75 4.58 4.45 1xwdA1 CYS 60 HB2 0.01 0.02 -0.16 -0.04 2.97 2.80 1xwdA1 CYS 60 HB3 0.01 0.04 0.05 -0.04 2.97 3.03 1xwdA1 VAL 61 H 0.07 0.69 0.37 -0.55 8.24 8.82 1xwdA1 VAL 61 HA -0.05 0.18 0.70 -0.75 4.13 4.20 1xwdA1 VAL 61 HB -0.04 -0.08 0.09 -0.04 2.12 2.05 1xwdA1 VAL 61 HG13 -0.04 0.01 -0.37 -0.04 0.97 0.53 1xwdA1 VAL 61 HG23 0.07 0.02 -0.24 -0.04 0.95 0.77 1xwdA1 ALA 62 H -0.21 0.16 0.12 -0.55 8.40 7.92 1xwdA1 ALA 62 HA -0.23 0.16 0.67 -0.75 4.34 4.19 1xwdA1 ALA 62 HB3 -0.64 -0.01 0.06 -0.04 1.41 0.78 1xwdA1 LYS 63 H -0.25 0.63 0.28 -0.55 8.42 8.53 1xwdA1 LYS 63 HA -0.33 0.07 0.37 -0.75 4.32 3.68 1xwdA1 LYS 63 HB2 -0.91 0.01 -0.25 -0.04 1.87 0.68 1xwdA1 LYS 63 HB3 -0.25 -0.06 -0.15 -0.04 1.79 1.29 1xwdA1 LYS 63 HG2 -0.13 -0.01 -0.07 -0.04 1.46 1.21 1xwdA1 LYS 63 HG3 -0.33 -0.01 -0.03 -0.04 1.46 1.04 1xwdA1 LYS 63 HD2 -0.14 0.06 -0.10 -0.04 1.69 1.48 1xwdA1 LYS 63 HD3 -0.08 -0.02 -0.08 -0.04 1.68 1.46 1xwdA1 LYS 63 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 1xwdA1 LYS 63 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 1xwdA1 SER 64 H -0.03 0.22 0.04 -0.55 8.46 8.14 1xwdA1 SER 64 HA 0.02 0.15 0.52 -0.75 4.49 4.43 1xwdA1 SER 64 HB2 -0.03 0.05 0.03 -0.04 3.95 3.96 1xwdA1 SER 64 HB3 -0.03 0.13 -0.16 -0.04 3.93 3.83 1xwdA1 TYR 65 H -0.19 0.31 0.16 -0.55 8.29 8.02 1xwdA1 TYR 65 HA 0.05 0.14 0.76 -0.75 4.56 4.76 1xwdA1 TYR 65 HB2 0.14 -0.01 -0.19 -0.04 3.06 2.97 1xwdA1 TYR 65 HB3 0.11 -0.03 -0.31 -0.04 2.98 2.72 1xwdA1 TYR 65 HD2 0.02 -0.02 -0.33 -0.04 7.15 6.78 1xwdA1 TYR 65 HE2 0.02 0.03 -0.11 -0.04 6.85 6.76 1xwdA1 ASN 66 H 0.18 0.53 0.24 -0.55 8.53 8.94 1xwdA1 ASN 66 HA -0.04 0.16 0.83 -0.75 4.76 4.95 1xwdA1 ASN 66 HB2 0.04 0.03 0.14 -0.04 2.88 3.06 1xwdA1 ASN 66 HB3 0.02 0.02 -0.01 -0.04 2.79 2.78 1xwdA1 ASN 66 HD21 0.01 0.00 -0.10 -0.04 7.03 6.90 1xwdA1 ASN 66 HD22 0.03 0.07 -0.05 -0.04 7.74 7.75 1xwdA1 ARG 67 H 0.03 0.20 0.09 -0.55 8.46 8.23 1xwdA1 ARG 67 HA 0.10 0.24 0.93 -0.75 4.34 4.85 1xwdA1 ARG 67 HB2 0.05 -0.01 0.21 -0.04 1.90 2.11 1xwdA1 ARG 67 HB3 0.08 0.05 -0.01 -0.04 1.80 1.88 1xwdA1 ARG 67 HG2 0.34 -0.02 -0.17 -0.04 1.67 1.78 1xwdA1 ARG 67 HG3 0.07 -0.03 -0.01 -0.04 1.67 1.66 1xwdA1 ARG 67 HD2 0.07 0.01 -0.01 -0.04 3.22 3.25 1xwdA1 ARG 67 HD3 0.12 0.02 -0.06 -0.04 3.22 3.26 1xwdA1 VAL 68 H 0.02 0.29 0.23 -0.55 8.24 8.23 1xwdA1 VAL 68 HA 0.02 0.18 0.97 -0.75 4.13 4.55 1xwdA1 VAL 68 HB 0.02 0.05 0.07 -0.04 2.12 2.22 1xwdA1 VAL 68 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1xwdA1 VAL 68 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 1xwdA1 THR 69 H 0.02 0.15 0.18 -0.55 8.28 8.08 1xwdA1 THR 69 HA 0.04 0.23 1.05 -0.75 4.39 4.96 1xwdA1 THR 69 HB 0.02 -0.03 0.06 -0.04 4.32 4.34 1xwdA1 THR 69 HG23 0.02 0.04 -0.19 -0.04 1.22 1.05 1xwdA1 VAL 70 H 0.12 0.52 0.25 -0.55 8.24 8.59 1xwdA1 VAL 70 HA 0.09 0.20 0.88 -0.75 4.13 4.55 1xwdA1 VAL 70 HB 0.21 -0.02 0.07 -0.04 2.12 2.34 1xwdA1 VAL 70 HG13 0.10 0.03 -0.14 -0.04 0.97 0.91 1xwdA1 VAL 70 HG23 0.31 -0.01 -0.05 -0.04 0.95 1.15 1xwdA1 MET 71 H 0.11 0.19 0.12 -0.55 8.47 8.35 1xwdA1 MET 71 HA 0.06 0.06 0.39 -0.75 4.52 4.27 1xwdA1 MET 71 HB2 0.20 0.01 0.09 -0.04 2.15 2.42 1xwdA1 MET 71 HB3 0.13 0.03 0.12 -0.04 2.03 2.27 1xwdA1 MET 71 HG2 0.06 -0.00 0.09 -0.04 2.63 2.73 1xwdA1 MET 71 HG3 0.08 0.05 0.09 -0.04 2.56 2.74 1xwdA1 MET 71 HE3 0.08 0.01 0.02 -0.04 2.10 2.17 1xwdA1 GLY 72 H 0.28 0.13 0.08 -0.55 8.43 8.37 1xwdA1 GLY 72 HA2 -0.16 0.07 0.23 -0.51 4.01 3.64 1xwdA1 GLY 72 HA3 -0.42 0.01 0.38 -0.51 4.01 3.46 1xwdA1 GLY 73 H -0.17 0.45 -0.59 -0.55 8.43 7.58 1xwdA1 GLY 73 HA2 -0.11 0.01 0.25 -0.51 4.01 3.64 1xwdA1 GLY 73 HA3 -0.22 0.05 0.52 -0.51 4.01 3.86 1xwdA1 PHE 74 H -0.25 0.12 -0.15 -0.55 8.34 7.52 1xwdA1 PHE 74 HA 0.03 0.16 0.84 -0.75 4.62 4.90 1xwdA1 PHE 74 HB2 0.08 -0.04 -0.13 -0.04 3.15 3.02 1xwdA1 PHE 74 HB3 0.06 0.05 -0.00 -0.04 3.06 3.13 1xwdA1 PHE 74 HD2 0.13 0.01 -0.07 -0.04 7.28 7.31 1xwdA1 PHE 74 HE2 0.06 -0.07 0.00 -0.04 7.38 7.34 1xwdA1 PHE 74 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1xwdA1 LYS 75 H 0.10 0.17 0.13 -0.55 8.42 8.26 1xwdA1 LYS 75 HA 0.04 0.16 0.79 -0.75 4.32 4.55 1xwdA1 LYS 75 HB2 0.03 0.00 0.03 -0.04 1.87 1.90 1xwdA1 LYS 75 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 1xwdA1 LYS 75 HG2 0.02 0.02 -0.17 -0.04 1.46 1.29 1xwdA1 LYS 75 HG3 0.02 0.01 -0.16 -0.04 1.46 1.30 1xwdA1 LYS 75 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1xwdA1 LYS 75 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.57 1xwdA1 LYS 75 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 1xwdA1 LYS 75 HE3 0.02 0.07 -0.10 -0.04 2.99 2.94 1xwdA1 VAL 76 H -0.03 0.73 0.28 -0.55 8.24 8.68 1xwdA1 VAL 76 HA -0.14 0.14 0.82 -0.75 4.13 4.19 1xwdA1 VAL 76 HB -0.38 0.00 0.04 -0.04 2.12 1.74 1xwdA1 VAL 76 HG13 -0.75 -0.02 -0.25 -0.04 0.97 -0.08 1xwdA1 VAL 76 HG23 -0.17 -0.00 -0.13 -0.04 0.95 0.61 1xwdA1 GLU 77 H -0.17 0.15 0.16 -0.55 8.60 8.19 1xwdA1 GLU 77 HA 0.07 0.19 0.87 -0.75 4.29 4.67 1xwdA1 GLU 77 HB2 -0.13 -0.02 0.09 -0.04 2.09 2.00 1xwdA1 GLU 77 HB3 -0.07 -0.02 -0.05 -0.04 1.99 1.81 1xwdA1 GLU 77 HG2 -0.03 0.03 -0.15 -0.04 2.34 2.16 1xwdA1 GLU 77 HG3 -0.11 -0.02 0.01 -0.04 2.34 2.17 1xwdA1 ASN 78 H 0.09 1.10 0.43 -0.55 8.53 9.61 1xwdA1 ASN 78 HA -0.09 0.15 0.98 -0.75 4.76 5.05 1xwdA1 ASN 78 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 1xwdA1 ASN 78 HB3 0.04 -0.07 0.27 -0.04 2.79 3.00 1xwdA1 ASN 78 HD21 0.02 0.10 0.04 -0.04 7.03 7.15 1xwdA1 ASN 78 HD22 0.02 -0.04 0.02 -0.04 7.74 7.70 1xwdA1 HIS 79 H -0.20 0.49 0.12 -0.55 8.41 8.28 1xwdA1 HIS 79 HA 0.10 0.01 0.48 -0.75 4.63 4.46 1xwdA1 HIS 79 HB2 0.01 -0.02 -0.22 -0.04 3.26 3.00 1xwdA1 HIS 79 HB3 0.02 -0.02 -0.10 -0.04 3.20 3.05 1xwdA1 HIS 79 HD2 -0.06 -0.07 -0.17 -0.04 6.97 6.64 1xwdA1 HIS 79 HE1 -0.05 0.08 0.10 -0.04 7.75 7.83 1xwdA1 THR 80 H 0.13 0.66 0.46 -0.55 8.28 8.98 1xwdA1 THR 80 HA 0.06 0.20 0.94 -0.75 4.39 4.83 1xwdA1 THR 80 HB 0.02 -0.02 -0.06 -0.04 4.32 4.23 1xwdA1 THR 80 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1xwdA1 ALA 81 H 0.02 0.24 0.25 -0.55 8.40 8.37 1xwdA1 ALA 81 HA -0.01 0.15 0.66 -0.75 4.34 4.38 1xwdA1 ALA 81 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.32 1xwdA1 CYS 82 H -0.02 0.22 0.13 -0.55 8.50 8.27 1xwdA1 CYS 82 HA -0.09 0.22 0.98 -0.75 4.58 4.94 1xwdA1 CYS 82 HB2 0.01 0.03 -0.14 -0.04 2.97 2.83 1xwdA1 CYS 82 HB3 0.02 0.03 -0.15 -0.04 2.97 2.83 1xwdA1 HIS 83 H 0.10 0.62 0.30 -0.55 8.41 8.89 1xwdA1 HIS 83 HA -0.01 0.05 0.17 -0.75 4.63 4.10 1xwdA1 HIS 83 HB2 -0.01 0.03 0.09 -0.04 3.26 3.34 1xwdA1 HIS 83 HB3 -0.00 0.16 0.22 -0.04 3.20 3.54 1xwdA1 HIS 83 HD2 -0.04 -0.01 -0.13 -0.04 6.97 6.75 1xwdA1 HIS 83 HE1 0.00 0.02 -0.07 -0.04 7.75 7.65 1xwdA1 CYS 84 H 0.04 0.16 0.10 -0.55 8.50 8.25 1xwdA1 CYS 84 HA -0.01 0.27 0.63 -0.75 4.58 4.72 1xwdA1 CYS 84 HB2 -0.00 -0.00 0.16 -0.04 2.97 3.09 1xwdA1 CYS 84 HB3 -0.01 0.01 -0.06 -0.04 2.97 2.86 1xwdA1 SER 85 H -0.11 0.85 0.28 -0.55 8.46 8.94 1xwdA1 SER 85 HA -0.21 0.16 0.72 -0.75 4.49 4.40 1xwdA1 SER 85 HB2 -0.86 0.03 -0.27 -0.04 3.95 2.81 1xwdA1 SER 85 HB3 -0.20 0.07 -0.07 -0.04 3.93 3.69 1xwdA1 THR 86 H -0.17 0.12 0.12 -0.55 8.28 7.80 1xwdA1 THR 86 HA -0.14 0.08 0.34 -0.75 4.39 3.93 1xwdA1 THR 86 HB -0.33 -0.03 0.03 -0.04 4.32 3.95 1xwdA1 THR 86 HG23 0.10 0.07 -0.05 -0.04 1.22 1.30 1xwdA1 CYS 87 H -0.23 0.20 0.15 -0.55 8.50 8.08 1xwdA1 CYS 87 HA -0.23 0.11 0.74 -0.75 4.58 4.45 1xwdA1 CYS 87 HB2 -0.94 0.02 -0.03 -0.04 2.97 1.98 1xwdA1 CYS 87 HB3 -0.34 -0.08 -0.08 -0.04 2.97 2.43 1xwdA1 TYR 88 H -0.12 0.13 0.10 -0.55 8.29 7.85 1xwdA1 TYR 88 HA -0.11 0.23 0.83 -0.75 4.56 4.76 1xwdA1 TYR 88 HB2 -1.06 0.02 0.01 -0.04 3.06 1.98 1xwdA1 TYR 88 HB3 -0.56 0.02 0.11 -0.04 2.98 2.51 1xwdA1 TYR 88 HD2 -0.08 0.08 -0.08 -0.04 7.15 7.04 1xwdA1 TYR 88 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 1xwdA1 TYR 89 H 0.22 0.05 -0.01 -0.55 8.29 7.99 1xwdA1 TYR 89 HA 0.09 0.25 0.96 -0.75 4.56 5.10 1xwdA1 TYR 89 HB2 0.06 0.02 0.17 -0.04 3.06 3.27 1xwdA1 TYR 89 HB3 0.05 0.07 0.12 -0.04 2.98 3.18 1xwdA1 TYR 89 HD2 0.05 0.01 -0.02 -0.04 7.15 7.16 1xwdA1 TYR 89 HE2 0.07 0.02 -0.03 -0.04 6.85 6.88 1xwdA1 HIS 90 H 0.08 0.10 -0.13 -0.55 8.41 7.92 1xwdA1 HIS 90 HA 0.05 0.27 0.86 -0.75 4.63 5.05 1xwdA1 HIS 90 HB2 0.01 0.05 0.04 -0.04 3.26 3.32 1xwdA1 HIS 90 HB3 0.03 -0.04 -0.18 -0.04 3.20 2.96 1xwdA1 HIS 90 HD2 -0.02 0.01 -0.17 -0.04 6.97 6.75 1xwdA1 HIS 90 HE1 0.01 0.19 -0.16 -0.04 7.75 7.75 1xwdA1 LYS 91 H -0.17 0.00 -0.02 -0.55 8.42 7.68 1xwdA1 LYS 91 HA -0.24 0.13 0.41 -0.75 4.32 3.86 1xwdA1 LYS 91 HB2 -0.17 0.03 0.03 -0.04 1.87 1.72 1xwdA1 LYS 91 HB3 -0.13 0.01 0.00 -0.04 1.79 1.64 1xwdA1 LYS 91 HG2 -0.39 0.03 -0.07 -0.04 1.46 0.99 1xwdA1 LYS 91 HG3 -0.47 -0.03 -0.07 -0.04 1.46 0.85 1xwdA1 LYS 91 HD2 -0.11 -0.02 -0.00 -0.04 1.69 1.52 1xwdA1 LYS 91 HD3 -0.12 0.03 -0.01 -0.04 1.68 1.53 1xwdA1 LYS 91 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 1xwdA1 LYS 91 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1xwdA1 SER 92 H -0.08 0.08 0.04 -0.55 8.46 7.96 1xwdA1 SER 92 HA -0.04 0.05 0.17 -0.75 4.49 3.92 1xwdA1 SER 92 HB2 -0.04 -0.00 -0.26 -0.04 3.95 3.60 1xwdA1 SER 92 HB3 -0.02 0.05 0.02 -0.04 3.93 3.93