============================================================================= 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. TYR 3 0.840 33.708 3.698 8.709 -99.200 -91.000 TYR 12 0.840 53.065 -17.666 9.808 -99.200 -91.000 PHE 17 1.000 55.713 -4.369 10.070 -99.200 -91.000 PHE 25 1.000 52.377 3.680 8.884 -99.200 -91.000 PHE 26 1.000 47.394 3.352 13.971 -99.200 -91.000 TYR 28 0.840 48.204 4.624 20.090 -99.200 -91.000 HIS 41 0.900 51.248 -13.240 20.916 -99.200 -91.000 TYR 42 0.840 49.628 -12.887 24.970 -99.200 -91.000 PHE 51 1.000 42.618 7.402 13.652 -99.200 -91.000 TYR 66 0.840 56.291 0.554 7.639 -99.200 -91.000 HIS 72 0.900 57.265 -8.571 8.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wa9A1 SER 26 HA 0.04 -0.04 0.26 -0.75 4.49 3.99 2wa9A1 SER 26 HB2 0.22 -0.12 0.12 -0.04 3.95 4.14 2wa9A1 SER 26 HB3 0.27 0.03 -0.04 -0.04 3.93 4.16 2wa9A1 MET 27 H -0.01 0.12 0.10 -0.55 8.47 8.13 2wa9A1 MET 27 HA 0.12 0.21 0.92 -0.75 4.52 5.02 2wa9A1 MET 27 HB2 -0.03 -0.05 -0.03 -0.04 2.15 2.00 2wa9A1 MET 27 HB3 0.01 0.03 -0.11 -0.04 2.03 1.92 2wa9A1 MET 27 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.52 2wa9A1 MET 27 HG3 -0.00 0.07 -0.08 -0.04 2.56 2.51 2wa9A1 MET 27 HE3 0.01 0.01 -0.29 -0.04 2.10 1.79 2wa9A1 TYR 28 H 0.22 0.90 0.32 -0.55 8.29 9.18 2wa9A1 TYR 28 HA 0.05 0.47 1.00 -0.75 4.56 5.32 2wa9A1 TYR 28 HB2 0.09 -0.06 -0.16 -0.04 3.06 2.88 2wa9A1 TYR 28 HB3 0.08 0.07 -0.12 -0.04 2.98 2.96 2wa9A1 TYR 28 HD2 0.04 -0.04 -0.34 -0.04 7.15 6.78 2wa9A1 TYR 28 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 2wa9A1 LYS 29 H 0.06 1.05 0.55 -0.55 8.42 9.52 2wa9A1 LYS 29 HA 0.08 0.02 0.71 -0.75 4.32 4.38 2wa9A1 LYS 29 HB2 0.07 0.11 0.10 -0.04 1.87 2.11 2wa9A1 LYS 29 HB3 0.06 -0.07 -0.03 -0.04 1.79 1.71 2wa9A1 LYS 29 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2wa9A1 LYS 29 HG3 -0.00 -0.06 0.18 -0.04 1.46 1.54 2wa9A1 LYS 29 HD2 -0.02 -0.10 -0.34 -0.04 1.69 1.18 2wa9A1 LYS 29 HD3 0.02 0.01 -0.16 -0.04 1.68 1.51 2wa9A1 LYS 29 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.83 2wa9A1 LYS 29 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2wa9A1 VAL 30 H 0.19 0.70 0.42 -0.55 8.24 9.00 2wa9A1 VAL 30 HA 0.19 0.27 0.98 -0.75 4.13 4.82 2wa9A1 VAL 30 HB 0.53 -0.03 0.21 -0.04 2.12 2.79 2wa9A1 VAL 30 HG13 0.34 -0.01 -0.10 -0.04 0.97 1.16 2wa9A1 VAL 30 HG23 0.30 0.02 -0.09 -0.04 0.95 1.14 2wa9A1 ILE 31 H 0.11 0.68 0.22 -0.55 8.25 8.72 2wa9A1 ILE 31 HA 0.05 0.12 0.82 -0.75 4.18 4.41 2wa9A1 ILE 31 HB 0.06 0.02 -0.10 -0.04 1.89 1.83 2wa9A1 ILE 31 HG12 0.04 -0.04 -0.25 -0.04 1.49 1.20 2wa9A1 ILE 31 HG13 0.07 -0.09 -0.49 -0.04 1.21 0.66 2wa9A1 ILE 31 HG23 0.03 -0.02 -0.33 -0.04 0.93 0.57 2wa9A1 ILE 31 HD13 0.04 0.02 -0.22 -0.04 0.88 0.68 2wa9A1 LEU 32 H 0.01 0.45 0.27 -0.55 8.37 8.55 2wa9A1 LEU 32 HA 0.05 0.17 1.01 -0.75 4.35 4.82 2wa9A1 LEU 32 HB2 -0.03 0.04 0.13 -0.04 1.64 1.74 2wa9A1 LEU 32 HB3 -0.00 -0.04 0.09 -0.04 1.64 1.64 2wa9A1 LEU 32 HG 0.05 0.05 -0.06 -0.04 1.64 1.63 2wa9A1 LEU 32 HD13 0.07 0.00 -0.08 -0.04 0.93 0.87 2wa9A1 LEU 32 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 2wa9A1 VAL 33 H 0.04 0.68 0.33 -0.55 8.24 8.74 2wa9A1 VAL 33 HA 0.02 0.15 0.92 -0.75 4.13 4.47 2wa9A1 VAL 33 HB 0.03 0.00 0.07 -0.04 2.12 2.19 2wa9A1 VAL 33 HG13 0.02 0.02 0.07 -0.04 0.97 1.03 2wa9A1 VAL 33 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.78 2wa9A1 ASN 34 H 0.00 0.53 0.20 -0.55 8.53 8.72 2wa9A1 ASN 34 HA 0.01 -0.03 0.23 -0.75 4.76 4.22 2wa9A1 ASN 34 HB2 -0.03 0.12 0.04 -0.04 2.88 2.97 2wa9A1 ASN 34 HB3 -0.04 -0.02 0.13 -0.04 2.79 2.82 2wa9A1 ASN 34 HD21 -0.21 -0.00 -0.05 -0.04 7.03 6.72 2wa9A1 ASN 34 HD22 -0.11 -0.05 -0.06 -0.04 7.74 7.48 2wa9A1 ASP 35 H 0.01 0.30 0.23 -0.55 8.40 8.39 2wa9A1 ASP 35 HA -0.01 0.14 0.42 -0.75 4.63 4.42 2wa9A1 ASP 35 HB2 0.12 -0.05 0.11 -0.04 2.71 2.86 2wa9A1 ASP 35 HB3 0.06 0.22 0.01 -0.04 2.70 2.95 2wa9A1 ASP 36 H -0.17 0.19 0.12 -0.55 8.40 7.99 2wa9A1 ASP 36 HA -0.20 0.14 0.22 -0.75 4.63 4.04 2wa9A1 ASP 36 HB2 -0.98 -0.00 0.07 -0.04 2.71 1.75 2wa9A1 ASP 36 HB3 -0.46 0.03 0.16 -0.04 2.70 2.39 2wa9A1 TYR 37 H -0.00 -0.05 -0.66 -0.55 8.29 7.03 2wa9A1 TYR 37 HA 0.00 0.27 0.83 -0.75 4.56 4.90 2wa9A1 TYR 37 HB2 0.01 -0.04 -0.01 -0.04 3.06 2.99 2wa9A1 TYR 37 HB3 0.02 0.06 -0.01 -0.04 2.98 3.00 2wa9A1 TYR 37 HD2 0.01 0.02 -0.03 -0.04 7.15 7.10 2wa9A1 TYR 37 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 2wa9A1 THR 38 H 0.07 -0.01 -0.01 -0.55 8.28 7.79 2wa9A1 THR 38 HA -0.17 0.12 0.50 -0.75 4.39 4.08 2wa9A1 THR 38 HB 0.05 0.02 0.10 -0.04 4.32 4.45 2wa9A1 THR 38 HG23 0.02 0.06 -0.07 -0.04 1.22 1.19 2wa9A1 PRO 39 HA -0.03 0.11 0.49 -0.51 4.44 4.49 2wa9A1 PRO 39 HB2 -0.01 -0.26 0.02 -0.04 2.28 1.98 2wa9A1 PRO 39 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 2wa9A1 PRO 39 HG2 -0.20 0.06 0.11 -0.04 2.03 1.96 2wa9A1 PRO 39 HG3 -0.04 0.12 0.14 -0.04 2.03 2.21 2wa9A1 PRO 39 HD2 -1.05 0.04 0.25 -0.04 3.68 2.88 2wa9A1 PRO 39 HD3 -0.20 0.42 0.36 -0.04 3.65 4.19 2wa9A1 MET 40 H -0.02 0.18 0.17 -0.55 8.47 8.25 2wa9A1 MET 40 HA -0.00 0.16 0.49 -0.75 4.52 4.42 2wa9A1 MET 40 HB2 -0.04 -0.03 0.13 -0.04 2.15 2.17 2wa9A1 MET 40 HB3 -0.04 0.01 -0.01 -0.04 2.03 1.95 2wa9A1 MET 40 HG2 -0.13 0.04 -0.02 -0.04 2.63 2.49 2wa9A1 MET 40 HG3 -0.11 0.05 0.03 -0.04 2.56 2.48 2wa9A1 MET 40 HE3 -0.76 0.02 -0.03 -0.04 2.10 1.29 2wa9A1 GLU 41 H 0.02 0.12 -0.01 -0.55 8.60 8.19 2wa9A1 GLU 41 HA 0.03 0.07 0.37 -0.75 4.29 4.01 2wa9A1 GLU 41 HB2 0.08 0.03 0.02 -0.04 2.09 2.18 2wa9A1 GLU 41 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 2wa9A1 GLU 41 HG2 0.02 -0.07 0.10 -0.04 2.34 2.35 2wa9A1 GLU 41 HG3 0.04 0.08 0.04 -0.04 2.34 2.45 2wa9A1 PHE 42 H 0.15 0.09 -0.58 -0.55 8.34 7.45 2wa9A1 PHE 42 HA 0.08 0.04 0.20 -0.75 4.62 4.18 2wa9A1 PHE 42 HB2 -0.14 -0.01 0.04 -0.04 3.15 3.01 2wa9A1 PHE 42 HB3 -0.13 0.20 0.00 -0.04 3.06 3.09 2wa9A1 PHE 42 HD2 0.07 -0.01 -0.10 -0.04 7.28 7.20 2wa9A1 PHE 42 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.30 2wa9A1 PHE 42 HZ 0.10 0.04 -0.25 -0.04 7.32 7.17 2wa9A1 VAL 43 H 0.12 0.38 -0.18 -0.55 8.24 8.01 2wa9A1 VAL 43 HA -0.01 0.01 0.41 -0.75 4.13 3.79 2wa9A1 VAL 43 HB 0.03 0.09 0.13 -0.04 2.12 2.33 2wa9A1 VAL 43 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 2wa9A1 VAL 43 HG23 0.10 0.03 -0.03 -0.04 0.95 1.02 2wa9A1 ILE 44 H 0.01 0.53 -0.28 -0.55 8.25 7.97 2wa9A1 ILE 44 HA 0.00 -0.00 0.39 -0.75 4.18 3.82 2wa9A1 ILE 44 HB 0.02 0.14 0.16 -0.04 1.89 2.16 2wa9A1 ILE 44 HG12 0.00 -0.05 -0.18 -0.04 1.49 1.21 2wa9A1 ILE 44 HG13 -0.00 0.03 -0.09 -0.04 1.21 1.11 2wa9A1 ILE 44 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 2wa9A1 ILE 44 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 2wa9A1 ASP 45 H -0.01 0.72 0.00 -0.55 8.40 8.57 2wa9A1 ASP 45 HA 0.01 -0.03 0.38 -0.75 4.63 4.23 2wa9A1 ASP 45 HB2 0.05 -0.03 0.08 -0.04 2.71 2.77 2wa9A1 ASP 45 HB3 -0.20 0.22 0.20 -0.04 2.70 2.88 2wa9A1 VAL 46 H -0.20 0.69 -0.09 -0.55 8.24 8.09 2wa9A1 VAL 46 HA 0.21 -0.01 0.32 -0.75 4.13 3.89 2wa9A1 VAL 46 HB -0.04 0.16 0.16 -0.04 2.12 2.36 2wa9A1 VAL 46 HG13 0.22 -0.02 -0.22 -0.04 0.97 0.91 2wa9A1 VAL 46 HG23 -0.22 0.02 -0.02 -0.04 0.95 0.68 2wa9A1 LEU 47 H 0.06 0.54 -0.22 -0.55 8.37 8.20 2wa9A1 LEU 47 HA 0.29 0.01 0.29 -0.75 4.35 4.18 2wa9A1 LEU 47 HB2 0.04 0.10 0.16 -0.04 1.64 1.91 2wa9A1 LEU 47 HB3 0.12 -0.11 0.01 -0.04 1.64 1.62 2wa9A1 LEU 47 HG -0.03 0.00 -0.01 -0.04 1.64 1.57 2wa9A1 LEU 47 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.72 2wa9A1 LEU 47 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.52 2wa9A1 GLN 48 H 0.07 0.62 -0.15 -0.55 8.47 8.46 2wa9A1 GLN 48 HA 0.10 0.13 0.55 -0.75 4.36 4.38 2wa9A1 GLN 48 HB2 -0.00 0.12 0.08 -0.04 2.15 2.30 2wa9A1 GLN 48 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 2wa9A1 GLN 48 HG2 0.07 -0.03 -0.19 -0.04 2.40 2.21 2wa9A1 GLN 48 HG3 0.04 0.26 -0.06 -0.04 2.39 2.58 2wa9A1 GLN 48 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 2wa9A1 GLN 48 HE22 0.02 0.05 -0.10 -0.04 7.69 7.61 2wa9A1 LYS 49 H -0.05 0.46 -0.10 -0.55 8.42 8.18 2wa9A1 LYS 49 HA -0.28 0.09 0.57 -0.75 4.32 3.95 2wa9A1 LYS 49 HB2 -0.34 0.12 0.05 -0.04 1.87 1.67 2wa9A1 LYS 49 HB3 -1.01 0.01 -0.00 -0.04 1.79 0.75 2wa9A1 LYS 49 HG2 -0.88 -0.01 -0.01 -0.04 1.46 0.53 2wa9A1 LYS 49 HG3 -0.39 -0.03 0.02 -0.04 1.46 1.02 2wa9A1 LYS 49 HD2 -0.74 -0.00 -0.08 -0.04 1.69 0.82 2wa9A1 LYS 49 HD3 -1.16 -0.00 -0.06 -0.04 1.68 0.41 2wa9A1 LYS 49 HE2 -0.12 -0.02 -0.03 -0.04 2.99 2.79 2wa9A1 LYS 49 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.87 2wa9A1 PHE 50 H 0.11 0.49 0.03 -0.55 8.34 8.42 2wa9A1 PHE 50 HA -0.24 0.20 0.86 -0.75 4.62 4.68 2wa9A1 PHE 50 HB2 -0.10 0.10 0.01 -0.04 3.15 3.12 2wa9A1 PHE 50 HB3 -0.49 -0.05 0.10 -0.04 3.06 2.58 2wa9A1 PHE 50 HD2 -0.17 0.05 0.02 -0.04 7.28 7.15 2wa9A1 PHE 50 HE2 -0.53 -0.02 -0.07 -0.04 7.38 6.73 2wa9A1 PHE 50 HZ -0.51 -0.01 -0.05 -0.04 7.32 6.71 2wa9A1 PHE 51 H 0.21 0.06 -0.12 -0.55 8.34 7.94 2wa9A1 PHE 51 HA -0.00 0.16 0.70 -0.75 4.62 4.73 2wa9A1 PHE 51 HB2 0.20 0.16 0.12 -0.04 3.15 3.59 2wa9A1 PHE 51 HB3 -0.16 -0.02 0.11 -0.04 3.06 2.96 2wa9A1 PHE 51 HD2 0.27 0.04 -0.15 -0.04 7.28 7.40 2wa9A1 PHE 51 HE2 0.22 -0.04 -0.14 -0.04 7.38 7.38 2wa9A1 PHE 51 HZ 0.07 -0.03 -0.14 -0.04 7.32 7.18 2wa9A1 SER 52 H 0.04 0.02 -0.12 -0.55 8.46 7.85 2wa9A1 SER 52 HA -0.01 0.22 0.34 -0.75 4.49 4.28 2wa9A1 SER 52 HB2 -0.07 0.10 -0.12 -0.04 3.95 3.82 2wa9A1 SER 52 HB3 -0.04 -0.06 0.14 -0.04 3.93 3.93 2wa9A1 TYR 53 H 0.12 0.22 -0.38 -0.55 8.29 7.70 2wa9A1 TYR 53 HA 0.05 0.04 0.58 -0.75 4.56 4.48 2wa9A1 TYR 53 HB2 0.05 0.04 -0.14 -0.04 3.06 2.97 2wa9A1 TYR 53 HB3 0.02 -0.10 -0.06 -0.04 2.98 2.80 2wa9A1 TYR 53 HD2 0.04 -0.05 0.03 -0.04 7.15 7.12 2wa9A1 TYR 53 HE2 -0.05 -0.01 0.03 -0.04 6.85 6.78 2wa9A1 ASP 54 H 0.17 0.06 0.15 -0.55 8.40 8.23 2wa9A1 ASP 54 HA 0.06 0.27 0.79 -0.75 4.63 5.00 2wa9A1 ASP 54 HB2 0.04 0.00 0.17 -0.04 2.71 2.88 2wa9A1 ASP 54 HB3 0.06 0.14 0.14 -0.04 2.70 2.99 2wa9A1 VAL 55 H 0.03 0.20 0.11 -0.55 8.24 8.04 2wa9A1 VAL 55 HA 0.03 0.12 0.21 -0.75 4.13 3.73 2wa9A1 VAL 55 HB 0.01 0.02 0.00 -0.04 2.12 2.11 2wa9A1 VAL 55 HG13 0.01 0.02 0.00 -0.04 0.97 0.97 2wa9A1 VAL 55 HG23 0.02 0.02 0.10 -0.04 0.95 1.05 2wa9A1 GLU 56 H 0.02 0.05 -0.25 -0.55 8.60 7.87 2wa9A1 GLU 56 HA 0.00 0.09 0.30 -0.75 4.29 3.93 2wa9A1 GLU 56 HB2 0.01 -0.03 0.09 -0.04 2.09 2.13 2wa9A1 GLU 56 HB3 0.00 0.06 0.04 -0.04 1.99 2.06 2wa9A1 GLU 56 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 2wa9A1 GLU 56 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 2wa9A1 ARG 57 H 0.02 0.09 -0.08 -0.55 8.46 7.94 2wa9A1 ARG 57 HA -0.07 0.03 0.36 -0.75 4.34 3.91 2wa9A1 ARG 57 HB2 0.00 0.03 0.08 -0.04 1.90 1.98 2wa9A1 ARG 57 HB3 -0.23 0.06 0.03 -0.04 1.80 1.62 2wa9A1 ARG 57 HG2 0.03 -0.10 0.09 -0.04 1.67 1.64 2wa9A1 ARG 57 HG3 0.12 0.04 0.08 -0.04 1.67 1.87 2wa9A1 ARG 57 HD2 0.03 0.06 0.03 -0.04 3.22 3.30 2wa9A1 ARG 57 HD3 -0.05 -0.01 0.05 -0.04 3.22 3.17 2wa9A1 ALA 58 H -0.01 0.55 -0.28 -0.55 8.40 8.11 2wa9A1 ALA 58 HA -0.14 0.02 0.33 -0.75 4.34 3.80 2wa9A1 ALA 58 HB3 0.02 0.05 -0.06 -0.04 1.41 1.38 2wa9A1 THR 59 H -0.03 0.49 -0.32 -0.55 8.28 7.87 2wa9A1 THR 59 HA -0.02 0.01 0.45 -0.75 4.39 4.08 2wa9A1 THR 59 HB -0.01 0.10 0.11 -0.04 4.32 4.48 2wa9A1 THR 59 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 2wa9A1 GLN 60 H -0.04 0.33 0.00 -0.55 8.47 8.21 2wa9A1 GLN 60 HA -0.02 0.02 0.49 -0.75 4.36 4.09 2wa9A1 GLN 60 HB2 -0.09 0.20 0.26 -0.04 2.15 2.48 2wa9A1 GLN 60 HB3 -0.07 0.01 -0.01 -0.04 2.02 1.91 2wa9A1 GLN 60 HG2 -0.04 -0.01 0.03 -0.04 2.40 2.33 2wa9A1 GLN 60 HG3 -0.03 -0.01 0.05 -0.04 2.39 2.36 2wa9A1 GLN 60 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 2wa9A1 GLN 60 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.61 2wa9A1 LEU 61 H -0.13 0.59 -0.10 -0.55 8.37 8.19 2wa9A1 LEU 61 HA -0.08 -0.00 0.26 -0.75 4.35 3.78 2wa9A1 LEU 61 HB2 -0.22 0.11 0.09 -0.04 1.64 1.58 2wa9A1 LEU 61 HB3 -0.15 -0.01 -0.10 -0.04 1.64 1.35 2wa9A1 LEU 61 HG -0.18 -0.01 -0.12 -0.04 1.64 1.29 2wa9A1 LEU 61 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.70 2wa9A1 LEU 61 HD23 -0.56 0.02 -0.02 -0.04 0.89 0.30 2wa9A1 MET 62 H -0.05 0.46 -0.33 -0.55 8.47 8.00 2wa9A1 MET 62 HA -0.01 -0.00 0.34 -0.75 4.52 4.09 2wa9A1 MET 62 HB2 -0.02 0.09 0.05 -0.04 2.15 2.23 2wa9A1 MET 62 HB3 -0.01 0.05 0.20 -0.04 2.03 2.23 2wa9A1 MET 62 HG2 -0.00 -0.04 -0.00 -0.04 2.63 2.55 2wa9A1 MET 62 HG3 -0.01 0.01 -0.01 -0.04 2.56 2.50 2wa9A1 MET 62 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 2wa9A1 LEU 63 H 0.03 0.73 0.03 -0.55 8.37 8.61 2wa9A1 LEU 63 HA 0.18 -0.03 0.43 -0.75 4.35 4.18 2wa9A1 LEU 63 HB2 0.07 0.21 0.20 -0.04 1.64 2.08 2wa9A1 LEU 63 HB3 0.20 -0.05 -0.01 -0.04 1.64 1.74 2wa9A1 LEU 63 HG 0.10 -0.04 0.02 -0.04 1.64 1.68 2wa9A1 LEU 63 HD13 0.16 -0.03 0.01 -0.04 0.93 1.03 2wa9A1 LEU 63 HD23 0.02 0.07 -0.03 -0.04 0.89 0.91 2wa9A1 ALA 64 H 0.04 0.46 -0.46 -0.55 8.40 7.90 2wa9A1 ALA 64 HA 0.09 -0.03 0.41 -0.75 4.34 4.05 2wa9A1 ALA 64 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 2wa9A1 VAL 65 H 0.02 0.69 -0.03 -0.55 8.24 8.37 2wa9A1 VAL 65 HA 0.01 -0.09 0.17 -0.75 4.13 3.46 2wa9A1 VAL 65 HB 0.02 0.12 0.09 -0.04 2.12 2.30 2wa9A1 VAL 65 HG13 0.01 -0.01 -0.31 -0.04 0.97 0.63 2wa9A1 VAL 65 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.91 2wa9A1 HIS 66 H 0.08 0.56 -0.22 -0.55 8.41 8.29 2wa9A1 HIS 66 HA -0.15 0.01 0.33 -0.75 4.63 4.07 2wa9A1 HIS 66 HB2 -0.15 -0.01 0.05 -0.04 3.26 3.10 2wa9A1 HIS 66 HB3 -0.33 0.07 0.11 -0.04 3.20 3.01 2wa9A1 HIS 66 HD2 -0.17 0.02 -0.02 -0.04 6.97 6.76 2wa9A1 HIS 66 HE1 -0.33 -0.03 -0.03 -0.04 7.75 7.31 2wa9A1 TYR 67 H 0.12 0.49 -0.09 -0.55 8.29 8.26 2wa9A1 TYR 67 HA -0.12 0.15 0.76 -0.75 4.56 4.60 2wa9A1 TYR 67 HB2 0.01 0.06 0.11 -0.04 3.06 3.21 2wa9A1 TYR 67 HB3 -0.01 -0.05 0.03 -0.04 2.98 2.91 2wa9A1 TYR 67 HD2 0.04 0.15 0.06 -0.04 7.15 7.37 2wa9A1 TYR 67 HE2 0.08 -0.04 -0.00 -0.04 6.85 6.84 2wa9A1 GLN 68 H 0.08 0.60 0.20 -0.55 8.47 8.81 2wa9A1 GLN 68 HA 0.03 0.11 0.80 -0.75 4.36 4.54 2wa9A1 GLN 68 HB2 0.03 0.21 0.23 -0.04 2.15 2.58 2wa9A1 GLN 68 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2wa9A1 GLN 68 HG2 0.02 0.01 0.05 -0.04 2.40 2.44 2wa9A1 GLN 68 HG3 0.04 -0.05 0.01 -0.04 2.39 2.36 2wa9A1 GLN 68 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 2wa9A1 GLN 68 HE22 0.01 -0.00 0.04 -0.04 7.69 7.70 2wa9A1 GLY 69 H -0.02 0.31 -0.17 -0.55 8.43 8.00 2wa9A1 GLY 69 HA2 -0.05 0.06 0.32 -0.51 4.01 3.82 2wa9A1 GLY 69 HA3 -0.02 0.10 0.55 -0.51 4.01 4.12 2wa9A1 LYS 70 H 0.00 0.23 -0.21 -0.55 8.42 7.89 2wa9A1 LYS 70 HA 0.00 0.23 0.51 -0.75 4.32 4.32 2wa9A1 LYS 70 HB2 0.01 -0.07 0.01 -0.04 1.87 1.78 2wa9A1 LYS 70 HB3 0.01 0.21 0.12 -0.04 1.79 2.09 2wa9A1 LYS 70 HG2 0.00 0.06 -0.27 -0.04 1.46 1.21 2wa9A1 LYS 70 HG3 0.01 -0.06 -0.35 -0.04 1.46 1.01 2wa9A1 LYS 70 HD2 0.01 -0.06 -0.16 -0.04 1.69 1.44 2wa9A1 LYS 70 HD3 0.01 0.04 -0.12 -0.04 1.68 1.57 2wa9A1 LYS 70 HE2 0.00 0.06 -0.09 -0.04 2.99 2.93 2wa9A1 LYS 70 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 2wa9A1 ALA 71 H -0.00 0.43 0.23 -0.55 8.40 8.52 2wa9A1 ALA 71 HA -0.01 0.09 0.67 -0.75 4.34 4.34 2wa9A1 ALA 71 HB3 -0.04 0.02 -0.11 -0.04 1.41 1.25 2wa9A1 ILE 72 H -0.01 0.17 0.06 -0.55 8.25 7.92 2wa9A1 ILE 72 HA 0.03 0.08 0.51 -0.75 4.18 4.04 2wa9A1 ILE 72 HB -0.00 -0.00 0.14 -0.04 1.89 1.99 2wa9A1 ILE 72 HG12 0.02 0.02 -0.08 -0.04 1.49 1.41 2wa9A1 ILE 72 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.09 2wa9A1 ILE 72 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 2wa9A1 ILE 72 HD13 0.00 0.01 -0.02 -0.04 0.88 0.82 2wa9A1 CYS 73 H 0.00 0.48 0.52 -0.55 8.50 8.95 2wa9A1 CYS 73 HA -0.14 -0.01 0.45 -0.75 4.58 4.14 2wa9A1 CYS 73 HB2 -0.02 0.12 0.19 -0.04 2.97 3.22 2wa9A1 CYS 73 HB3 -0.96 -0.03 -0.07 -0.04 2.97 1.88 2wa9A1 GLY 74 H 0.20 0.38 0.24 -0.55 8.43 8.70 2wa9A1 GLY 74 HA2 0.01 0.12 0.59 -0.51 4.01 4.22 2wa9A1 GLY 74 HA3 0.16 0.05 0.27 -0.51 4.01 3.99 2wa9A1 VAL 75 H -0.45 0.24 0.16 -0.55 8.24 7.63 2wa9A1 VAL 75 HA -0.04 0.29 1.00 -0.75 4.13 4.63 2wa9A1 VAL 75 HB -0.13 -0.01 0.09 -0.04 2.12 2.02 2wa9A1 VAL 75 HG13 -0.02 0.02 -0.23 -0.04 0.97 0.69 2wa9A1 VAL 75 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.72 2wa9A1 PHE 76 H 0.17 0.68 0.30 -0.55 8.34 8.94 2wa9A1 PHE 76 HA 0.05 0.18 0.89 -0.75 4.62 4.99 2wa9A1 PHE 76 HB2 0.07 0.02 -0.09 -0.04 3.15 3.10 2wa9A1 PHE 76 HB3 0.03 -0.10 0.07 -0.04 3.06 3.02 2wa9A1 PHE 76 HD2 0.07 0.01 -0.14 -0.04 7.28 7.18 2wa9A1 PHE 76 HE2 0.19 0.01 -0.08 -0.04 7.38 7.46 2wa9A1 PHE 76 HZ 0.15 0.08 -0.03 -0.04 7.32 7.48 2wa9A1 THR 77 H 0.21 0.10 0.17 -0.55 8.28 8.22 2wa9A1 THR 77 HA 0.16 0.38 0.94 -0.75 4.39 5.12 2wa9A1 THR 77 HB 0.08 0.06 0.12 -0.04 4.32 4.54 2wa9A1 THR 77 HG23 0.08 0.03 0.03 -0.04 1.22 1.32 2wa9A1 ALA 78 H 0.18 0.59 0.21 -0.55 8.40 8.84 2wa9A1 ALA 78 HA -0.23 0.05 0.32 -0.75 4.34 3.72 2wa9A1 ALA 78 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2wa9A1 GLU 79 H -0.01 0.14 -0.07 -0.55 8.60 8.12 2wa9A1 GLU 79 HA -0.06 0.06 0.32 -0.75 4.29 3.86 2wa9A1 GLU 79 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 2wa9A1 GLU 79 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.96 2wa9A1 GLU 79 HG2 -0.03 0.02 0.05 -0.04 2.34 2.33 2wa9A1 GLU 79 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.28 2wa9A1 VAL 80 H -0.00 0.10 -0.12 -0.55 8.24 7.67 2wa9A1 VAL 80 HA -0.09 0.05 0.43 -0.75 4.13 3.77 2wa9A1 VAL 80 HB 0.05 0.02 0.13 -0.04 2.12 2.28 2wa9A1 VAL 80 HG13 -0.25 0.02 -0.02 -0.04 0.97 0.68 2wa9A1 VAL 80 HG23 0.01 -0.01 0.06 -0.04 0.95 0.97 2wa9A1 ALA 81 H 0.00 0.56 -0.29 -0.55 8.40 8.13 2wa9A1 ALA 81 HA -0.06 0.02 0.28 -0.75 4.34 3.83 2wa9A1 ALA 81 HB3 0.09 0.03 -0.11 -0.04 1.41 1.38 2wa9A1 GLU 82 H -0.09 0.57 -0.01 -0.55 8.60 8.51 2wa9A1 GLU 82 HA -0.07 -0.00 0.51 -0.75 4.29 3.98 2wa9A1 GLU 82 HB2 -0.08 0.14 0.17 -0.04 2.09 2.27 2wa9A1 GLU 82 HB3 -0.07 -0.02 -0.04 -0.04 1.99 1.83 2wa9A1 GLU 82 HG2 -0.10 -0.03 0.03 -0.04 2.34 2.20 2wa9A1 GLU 82 HG3 -0.16 0.04 -0.00 -0.04 2.34 2.18 2wa9A1 THR 83 H -0.09 0.52 -0.08 -0.55 8.28 8.08 2wa9A1 THR 83 HA -0.07 -0.01 0.35 -0.75 4.39 3.90 2wa9A1 THR 83 HB -0.12 0.15 0.14 -0.04 4.32 4.45 2wa9A1 THR 83 HG23 -0.08 -0.01 -0.08 -0.04 1.22 1.01 2wa9A1 LYS 84 H -0.18 0.42 -0.30 -0.55 8.42 7.81 2wa9A1 LYS 84 HA -0.25 0.05 0.48 -0.75 4.32 3.85 2wa9A1 LYS 84 HB2 -0.19 0.10 0.17 -0.04 1.87 1.91 2wa9A1 LYS 84 HB3 -0.29 -0.04 -0.02 -0.04 1.79 1.41 2wa9A1 LYS 84 HG2 -0.43 0.08 0.07 -0.04 1.46 1.14 2wa9A1 LYS 84 HG3 -0.82 -0.08 -0.04 -0.04 1.46 0.48 2wa9A1 LYS 84 HD2 -0.94 0.01 0.02 -0.04 1.69 0.74 2wa9A1 LYS 84 HD3 -0.44 -0.06 0.05 -0.04 1.68 1.19 2wa9A1 LYS 84 HE2 -0.63 -0.09 -0.01 -0.04 2.99 2.22 2wa9A1 LYS 84 HE3 -0.96 -0.05 0.01 -0.04 2.99 1.95 2wa9A1 VAL 85 H -0.07 0.67 0.04 -0.55 8.24 8.33 2wa9A1 VAL 85 HA -0.01 -0.01 0.26 -0.75 4.13 3.62 2wa9A1 VAL 85 HB -0.03 0.02 0.21 -0.04 2.12 2.28 2wa9A1 VAL 85 HG13 0.01 0.04 -0.10 -0.04 0.97 0.87 2wa9A1 VAL 85 HG23 0.04 0.03 -0.12 -0.04 0.95 0.87 2wa9A1 ALA 86 H -0.06 0.56 -0.06 -0.55 8.40 8.29 2wa9A1 ALA 86 HA -0.03 -0.01 0.36 -0.75 4.34 3.90 2wa9A1 ALA 86 HB3 -0.04 0.01 0.05 -0.04 1.41 1.40 2wa9A1 MET 87 H -0.13 0.44 -0.41 -0.55 8.47 7.83 2wa9A1 MET 87 HA -0.08 -0.02 0.51 -0.75 4.52 4.18 2wa9A1 MET 87 HB2 -0.15 0.52 0.36 -0.04 2.15 2.83 2wa9A1 MET 87 HB3 -0.45 -0.00 0.10 -0.04 2.03 1.63 2wa9A1 MET 87 HG2 0.22 -0.05 0.00 -0.04 2.63 2.76 2wa9A1 MET 87 HG3 0.03 -0.07 0.08 -0.04 2.56 2.55 2wa9A1 MET 87 HE3 -0.04 -0.02 -0.07 -0.04 2.10 1.93 2wa9A1 VAL 88 H -0.27 0.79 0.07 -0.55 8.24 8.28 2wa9A1 VAL 88 HA -0.63 -0.02 0.34 -0.75 4.13 3.07 2wa9A1 VAL 88 HB -0.08 0.13 0.13 -0.04 2.12 2.25 2wa9A1 VAL 88 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.83 2wa9A1 VAL 88 HG23 -0.28 0.02 -0.03 -0.04 0.95 0.62 2wa9A1 ASN 89 H -0.06 0.66 -0.04 -0.55 8.53 8.55 2wa9A1 ASN 89 HA 0.05 0.10 0.47 -0.75 4.76 4.63 2wa9A1 ASN 89 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 2wa9A1 ASN 89 HB3 0.02 -0.04 0.04 -0.04 2.79 2.77 2wa9A1 ASN 89 HD21 0.02 0.34 0.14 -0.04 7.03 7.48 2wa9A1 ASN 89 HD22 -0.00 -0.08 -0.30 -0.04 7.74 7.32 2wa9A1 LYS 90 H -0.01 0.43 -0.33 -0.55 8.42 7.96 2wa9A1 LYS 90 HA 0.04 -0.00 0.41 -0.75 4.32 4.01 2wa9A1 LYS 90 HB2 0.02 0.03 0.18 -0.04 1.87 2.06 2wa9A1 LYS 90 HB3 0.04 0.15 0.27 -0.04 1.79 2.21 2wa9A1 LYS 90 HG2 0.08 -0.02 -0.00 -0.04 1.46 1.48 2wa9A1 LYS 90 HG3 0.10 -0.04 -0.27 -0.04 1.46 1.21 2wa9A1 LYS 90 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 2wa9A1 LYS 90 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 2wa9A1 LYS 90 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 2wa9A1 LYS 90 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2wa9A1 TYR 91 H 0.15 0.56 -0.12 -0.55 8.29 8.34 2wa9A1 TYR 91 HA 0.15 -0.01 0.29 -0.75 4.56 4.24 2wa9A1 TYR 91 HB2 0.21 0.07 0.12 -0.04 3.06 3.41 2wa9A1 TYR 91 HB3 0.08 0.12 0.11 -0.04 2.98 3.24 2wa9A1 TYR 91 HD2 0.23 0.02 -0.06 -0.04 7.15 7.29 2wa9A1 TYR 91 HE2 0.00 -0.03 -0.06 -0.04 6.85 6.72 2wa9A1 ALA 92 H 0.22 0.42 -0.34 -0.55 8.40 8.16 2wa9A1 ALA 92 HA 0.34 -0.03 0.37 -0.75 4.34 4.27 2wa9A1 ALA 92 HB3 0.24 0.02 0.07 -0.04 1.41 1.70 2wa9A1 ARG 93 H 0.05 0.52 -0.08 -0.55 8.46 8.40 2wa9A1 ARG 93 HA -0.04 0.07 0.45 -0.75 4.34 4.06 2wa9A1 ARG 93 HB2 0.01 0.11 0.19 -0.04 1.90 2.17 2wa9A1 ARG 93 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 2wa9A1 ARG 93 HG2 0.02 0.24 0.13 -0.04 1.67 2.02 2wa9A1 ARG 93 HG3 0.01 -0.09 0.03 -0.04 1.67 1.57 2wa9A1 ARG 93 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.09 2wa9A1 ARG 93 HD3 -0.01 0.06 -0.02 -0.04 3.22 3.20 2wa9A1 GLU 94 H -0.01 0.47 -0.19 -0.55 8.60 8.33 2wa9A1 GLU 94 HA -0.05 0.07 0.56 -0.75 4.29 4.12 2wa9A1 GLU 94 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 2wa9A1 GLU 94 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 2wa9A1 GLU 94 HG2 0.03 0.12 0.15 -0.04 2.34 2.59 2wa9A1 GLU 94 HG3 -0.09 0.04 -0.05 -0.04 2.34 2.20 2wa9A1 ASN 95 H -0.16 0.36 -0.31 -0.55 8.53 7.87 2wa9A1 ASN 95 HA -0.21 0.09 0.70 -0.75 4.76 4.59 2wa9A1 ASN 95 HB2 -0.26 0.11 0.15 -0.04 2.88 2.83 2wa9A1 ASN 95 HB3 -0.31 -0.09 0.16 -0.04 2.79 2.51 2wa9A1 ASN 95 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 2wa9A1 ASN 95 HD22 0.06 -0.06 0.03 -0.04 7.74 7.73 2wa9A1 GLU 96 H -0.21 0.23 -0.67 -0.55 8.60 7.40 2wa9A1 GLU 96 HA -0.18 0.09 0.28 -0.75 4.29 3.72 2wa9A1 GLU 96 HB2 -0.32 0.10 -0.26 -0.04 2.09 1.56 2wa9A1 GLU 96 HB3 -0.19 -0.08 0.14 -0.04 1.99 1.81 2wa9A1 GLU 96 HG2 -0.12 0.06 -0.01 -0.04 2.34 2.23 2wa9A1 GLU 96 HG3 -0.16 0.10 -0.23 -0.04 2.34 2.01 2wa9A1 HIS 97 H -0.26 0.63 -0.04 -0.55 8.41 8.20 2wa9A1 HIS 97 HA -0.13 0.22 0.93 -0.75 4.63 4.90 2wa9A1 HIS 97 HB2 -0.48 -0.02 0.02 -0.04 3.26 2.75 2wa9A1 HIS 97 HB3 -0.20 -0.14 0.06 -0.04 3.20 2.87 2wa9A1 HIS 97 HD2 -1.92 -0.06 -0.03 -0.04 6.97 4.91 2wa9A1 HIS 97 HE1 -0.12 -0.05 0.04 -0.04 7.75 7.58 2wa9A1 PRO 98 HA 0.03 0.20 0.46 -0.51 4.44 4.62 2wa9A1 PRO 98 HB2 0.07 0.01 0.06 -0.04 2.28 2.37 2wa9A1 PRO 98 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 2wa9A1 PRO 98 HG2 0.14 -0.09 -0.03 -0.04 2.03 2.01 2wa9A1 PRO 98 HG3 0.08 0.04 0.01 -0.04 2.03 2.12 2wa9A1 PRO 98 HD2 0.12 0.03 0.09 -0.04 3.68 3.89 2wa9A1 PRO 98 HD3 0.05 0.25 0.10 -0.04 3.65 4.02 2wa9A1 LEU 99 H 0.11 0.02 -0.50 -0.55 8.37 7.45 2wa9A1 LEU 99 HA 0.10 0.02 0.23 -0.75 4.35 3.94 2wa9A1 LEU 99 HB2 0.21 -0.07 0.02 -0.04 1.64 1.75 2wa9A1 LEU 99 HB3 0.26 0.02 -0.01 -0.04 1.64 1.87 2wa9A1 LEU 99 HG 0.13 0.04 -0.33 -0.04 1.64 1.45 2wa9A1 LEU 99 HD13 0.10 0.01 -0.04 -0.04 0.93 0.96 2wa9A1 LEU 99 HD23 0.25 -0.02 -0.12 -0.04 0.89 0.97 2wa9A1 LEU 100 H 0.07 0.22 0.21 -0.55 8.37 8.32 2wa9A1 LEU 100 HA 0.06 0.13 0.89 -0.75 4.35 4.67 2wa9A1 LEU 100 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 2wa9A1 LEU 100 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 2wa9A1 LEU 100 HG 0.03 -0.03 -0.00 -0.04 1.64 1.60 2wa9A1 LEU 100 HD13 0.04 -0.00 -0.20 -0.04 0.93 0.73 2wa9A1 LEU 100 HD23 0.03 0.00 0.08 -0.04 0.89 0.96 2wa9A1 CYS 101 H 0.05 0.26 0.17 -0.55 8.50 8.43 2wa9A1 CYS 101 HA 0.06 0.18 0.96 -0.75 4.58 5.04 2wa9A1 CYS 101 HB2 0.08 -0.02 -0.10 -0.04 2.97 2.89 2wa9A1 CYS 101 HB3 0.05 0.01 0.11 -0.04 2.97 3.10 2wa9A1 THR 102 H 0.07 0.74 0.36 -0.55 8.28 8.89 2wa9A1 THR 102 HA 0.05 0.19 1.07 -0.75 4.39 4.94 2wa9A1 THR 102 HB 0.04 -0.01 -0.23 -0.04 4.32 4.09 2wa9A1 THR 102 HG23 0.05 0.01 -0.20 -0.04 1.22 1.03 2wa9A1 LEU 103 H 0.06 0.17 0.22 -0.55 8.37 8.27 2wa9A1 LEU 103 HA 0.15 0.38 0.90 -0.75 4.35 5.02 2wa9A1 LEU 103 HB2 0.06 -0.03 0.04 -0.04 1.64 1.67 2wa9A1 LEU 103 HB3 0.17 -0.06 -0.04 -0.04 1.64 1.67 2wa9A1 LEU 103 HG 0.02 0.00 -0.13 -0.04 1.64 1.49 2wa9A1 LEU 103 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.70 2wa9A1 LEU 103 HD23 0.03 0.02 -0.14 -0.04 0.89 0.75 2wa9A1 GLU 104 H 0.31 0.31 0.03 -0.55 8.60 8.69 2wa9A1 GLU 104 HA 0.13 -0.04 0.41 -0.75 4.29 4.04 2wa9A1 GLU 104 HB2 0.04 -0.07 0.04 -0.04 2.09 2.06 2wa9A1 GLU 104 HB3 0.07 0.27 0.31 -0.04 1.99 2.59 2wa9A1 GLU 104 HG2 0.06 0.02 -0.41 -0.04 2.34 1.97 2wa9A1 GLU 104 HG3 0.04 -0.03 -0.20 -0.04 2.34 2.11 2wa9A1 LYS 105 H -0.03 0.12 0.12 -0.55 8.42 8.08 2wa9A1 LYS 105 HA -1.04 0.12 0.40 -0.75 4.32 3.04 2wa9A1 LYS 105 HB2 -0.12 0.04 0.17 -0.04 1.87 1.92 2wa9A1 LYS 105 HB3 -0.16 -0.43 0.23 -0.04 1.79 1.39 2wa9A1 LYS 105 HG2 -0.14 0.02 0.10 -0.04 1.46 1.40 2wa9A1 LYS 105 HG3 -0.38 0.10 0.13 -0.04 1.46 1.27 2wa9A1 LYS 105 HD2 -0.35 -0.02 0.09 -0.04 1.69 1.37 2wa9A1 LYS 105 HD3 -0.05 0.01 0.08 -0.04 1.68 1.67 2wa9A1 LYS 105 HE2 0.09 0.01 0.03 -0.04 2.99 3.07 2wa9A1 LYS 105 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 2wa9A1 ALA 106 H -0.12 0.10 -0.07 -0.55 8.40 7.76 2wa9A1 ALA 106 HA -0.05 0.08 0.44 -0.75 4.34 4.05 2wa9A1 ALA 106 HB3 -0.08 0.07 -0.22 -0.04 1.41 1.14 2wa9A1 GLY 107 H -0.13 0.20 0.05 -0.55 8.43 8.00 2wa9A1 GLY 107 HA2 -0.06 0.05 0.39 -0.51 4.01 3.89 2wa9A1 GLY 107 HA3 -0.05 0.09 0.67 -0.51 4.01 4.21 2wa9A1 ALA 108 H -0.03 0.27 -0.02 -0.55 8.40 8.08 2wa9A1 ALA 108 HA -0.02 0.14 0.42 -0.75 4.34 4.12 2wa9A1 ALA 108 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42