============================================================================= 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. TYR 3 0.840 -0.169 4.081 -9.890 -99.200 -91.000 PHE 4 1.000 5.948 0.784 -12.811 -99.200 -91.000 HIS 23 0.900 11.431 3.755 8.445 -99.200 -91.000 TRP 29 1.040 7.916 -4.429 0.743 -99.200 -91.000 TRP6 29 1.020 8.994 -2.292 0.626 -99.200 -91.000 TYR 56 0.840 -13.398 6.237 0.753 -99.200 -91.000 TYR 72 0.840 -7.104 -2.985 -1.139 -99.200 -91.000 TRP 89 1.040 -13.870 -4.196 2.409 -99.200 -91.000 TRP6 89 1.020 -15.208 -5.247 4.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhhA9 GLN 1 HA 0.05 -0.12 0.24 -0.75 4.36 3.78 1xhhA9 GLN 1 HB2 0.04 -0.03 0.09 -0.04 2.15 2.21 1xhhA9 GLN 1 HB3 0.05 0.01 0.15 -0.04 2.02 2.18 1xhhA9 GLN 1 HG2 0.07 0.11 -0.05 -0.04 2.40 2.49 1xhhA9 GLN 1 HG3 0.05 -0.05 0.04 -0.04 2.39 2.39 1xhhA9 GLN 1 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 1xhhA9 GLN 1 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1xhhA9 CYS 2 H 0.06 0.02 0.10 -0.55 8.50 8.13 1xhhA9 CYS 2 HA 0.05 0.07 0.74 -0.75 4.58 4.69 1xhhA9 CYS 2 HB2 0.00 -0.01 0.06 -0.04 2.97 2.99 1xhhA9 CYS 2 HB3 0.03 -0.03 -0.01 -0.04 2.97 2.92 1xhhA9 TYR 3 H 0.05 0.37 0.28 -0.55 8.29 8.44 1xhhA9 TYR 3 HA 0.11 0.13 0.82 -0.75 4.56 4.87 1xhhA9 TYR 3 HB2 0.05 0.07 -0.07 -0.04 3.06 3.07 1xhhA9 TYR 3 HB3 0.01 0.04 0.10 -0.04 2.98 3.10 1xhhA9 TYR 3 HD2 0.06 -0.03 0.04 -0.04 7.15 7.19 1xhhA9 TYR 3 HE2 0.06 -0.09 0.08 -0.04 6.85 6.86 1xhhA9 PHE 4 H -0.89 0.17 0.21 -0.55 8.34 7.28 1xhhA9 PHE 4 HA -0.31 0.12 1.01 -0.75 4.62 4.69 1xhhA9 PHE 4 HB2 -0.32 -0.00 0.11 -0.04 3.15 2.89 1xhhA9 PHE 4 HB3 -0.26 0.01 -0.04 -0.04 3.06 2.73 1xhhA9 PHE 4 HD2 -0.11 -0.02 -0.18 -0.04 7.28 6.93 1xhhA9 PHE 4 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.15 1xhhA9 PHE 4 HZ -0.06 -0.00 -0.08 -0.04 7.32 7.14 1xhhA9 ILE 5 H -0.14 0.51 0.27 -0.55 8.25 8.34 1xhhA9 ILE 5 HA -0.06 0.19 0.90 -0.75 4.18 4.45 1xhhA9 ILE 5 HB -0.05 0.07 0.18 -0.04 1.89 2.05 1xhhA9 ILE 5 HG12 0.22 0.02 0.01 -0.04 1.49 1.70 1xhhA9 ILE 5 HG13 -0.07 -0.00 -0.63 -0.04 1.21 0.46 1xhhA9 ILE 5 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.88 1xhhA9 ILE 5 HD13 0.10 -0.03 -0.07 -0.04 0.88 0.83 1xhhA9 PRO 6 HA 0.03 -0.07 0.55 -0.51 4.44 4.44 1xhhA9 PRO 6 HB2 0.02 0.15 -0.01 -0.04 2.28 2.41 1xhhA9 PRO 6 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1xhhA9 PRO 6 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 1xhhA9 PRO 6 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1xhhA9 PRO 6 HD2 0.04 0.13 0.19 -0.04 3.68 4.00 1xhhA9 PRO 6 HD3 -0.03 0.12 -0.08 -0.04 3.65 3.63 1xhhA9 ASN 7 H 0.02 0.16 0.26 -0.55 8.53 8.42 1xhhA9 ASN 7 HA 0.03 -0.05 0.35 -0.75 4.76 4.34 1xhhA9 ASN 7 HB2 0.02 0.05 0.02 -0.04 2.88 2.93 1xhhA9 ASN 7 HB3 0.02 0.05 0.04 -0.04 2.79 2.86 1xhhA9 ASN 7 HD21 0.03 0.06 -0.05 -0.04 7.03 7.03 1xhhA9 ASN 7 HD22 0.03 -0.05 -0.17 -0.04 7.74 7.51 1xhhA9 GLN 8 H 0.03 -0.03 0.20 -0.55 8.47 8.13 1xhhA9 GLN 8 HA 0.03 0.21 0.83 -0.75 4.36 4.67 1xhhA9 GLN 8 HB2 0.03 -0.03 0.09 -0.04 2.15 2.20 1xhhA9 GLN 8 HB3 0.04 0.08 -0.03 -0.04 2.02 2.06 1xhhA9 GLN 8 HG2 0.04 -0.05 -0.13 -0.04 2.40 2.22 1xhhA9 GLN 8 HG3 0.05 -0.04 -0.07 -0.04 2.39 2.29 1xhhA9 GLN 8 HE21 0.04 -0.13 0.09 -0.04 6.97 6.93 1xhhA9 GLN 8 HE22 0.04 0.03 -0.10 -0.04 7.69 7.61 1xhhA9 SER 9 H 0.03 -0.17 0.02 -0.55 8.46 7.79 1xhhA9 SER 9 HA 0.02 0.07 0.27 -0.75 4.49 4.10 1xhhA9 SER 9 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1xhhA9 SER 9 HB3 0.03 -0.12 0.03 -0.04 3.93 3.82 1xhhA9 LEU 10 H 0.01 0.04 0.09 -0.55 8.37 7.97 1xhhA9 LEU 10 HA 0.01 0.17 0.55 -0.75 4.35 4.32 1xhhA9 LEU 10 HB2 0.01 -0.07 0.16 -0.04 1.64 1.69 1xhhA9 LEU 10 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1xhhA9 LEU 10 HG 0.01 0.05 0.02 -0.04 1.64 1.67 1xhhA9 LEU 10 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1xhhA9 LEU 10 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1xhhA9 LYS 11 H 0.01 0.03 0.04 -0.55 8.42 7.94 1xhhA9 LYS 11 HA 0.01 0.23 0.84 -0.75 4.32 4.64 1xhhA9 LYS 11 HB2 0.01 -0.06 0.04 -0.04 1.87 1.81 1xhhA9 LYS 11 HB3 0.01 0.05 -0.02 -0.04 1.79 1.78 1xhhA9 LYS 11 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1xhhA9 LYS 11 HG3 0.01 -0.05 -0.38 -0.04 1.46 0.99 1xhhA9 LYS 11 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1xhhA9 LYS 11 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1xhhA9 LYS 11 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1xhhA9 LYS 11 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1xhhA9 PRO 12 HA 0.02 0.05 0.23 -0.51 4.44 4.22 1xhhA9 PRO 12 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1xhhA9 PRO 12 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 1xhhA9 PRO 12 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 1xhhA9 PRO 12 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 1xhhA9 PRO 12 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 1xhhA9 PRO 12 HD3 0.01 0.22 0.12 -0.04 3.65 3.96 1xhhA9 ASN 13 H 0.02 0.15 0.14 -0.55 8.53 8.29 1xhhA9 ASN 13 HA 0.02 0.02 0.37 -0.75 4.76 4.43 1xhhA9 ASN 13 HB2 0.02 0.19 0.12 -0.04 2.88 3.16 1xhhA9 ASN 13 HB3 0.02 -0.03 0.18 -0.04 2.79 2.92 1xhhA9 ASN 13 HD21 0.01 0.15 -0.43 -0.04 7.03 6.72 1xhhA9 ASN 13 HD22 0.01 0.00 -0.14 -0.04 7.74 7.57 1xhhA9 GLU 14 H 0.03 0.12 -0.10 -0.55 8.60 8.10 1xhhA9 GLU 14 HA 0.04 -0.04 0.69 -0.75 4.29 4.23 1xhhA9 GLU 14 HB2 0.03 0.06 -0.15 -0.04 2.09 1.99 1xhhA9 GLU 14 HB3 0.04 -0.13 -0.02 -0.04 1.99 1.83 1xhhA9 GLU 14 HG2 0.02 -0.09 0.00 -0.04 2.34 2.23 1xhhA9 GLU 14 HG3 0.02 0.30 -0.55 -0.04 2.34 2.07 1xhhA9 CYS 15 H 0.07 0.45 -0.02 -0.55 8.50 8.45 1xhhA9 CYS 15 HA 0.08 0.11 0.60 -0.75 4.58 4.62 1xhhA9 CYS 15 HB2 0.15 0.13 -0.10 -0.04 2.97 3.11 1xhhA9 CYS 15 HB3 0.24 -0.03 0.09 -0.04 2.97 3.22 1xhhA9 GLN 16 H 0.06 0.10 -0.01 -0.55 8.47 8.08 1xhhA9 GLN 16 HA 0.08 0.07 0.60 -0.75 4.36 4.36 1xhhA9 GLN 16 HB2 0.04 -0.05 -0.03 -0.04 2.15 2.08 1xhhA9 GLN 16 HB3 0.05 -0.09 0.02 -0.04 2.02 1.95 1xhhA9 GLN 16 HG2 0.05 0.00 -0.43 -0.04 2.40 1.98 1xhhA9 GLN 16 HG3 0.05 0.30 -0.13 -0.04 2.39 2.56 1xhhA9 GLN 16 HE21 0.03 0.24 -0.00 -0.04 6.97 7.19 1xhhA9 GLN 16 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.58 1xhhA9 ASP 17 H 0.08 0.21 -0.10 -0.55 8.40 8.04 1xhhA9 ASP 17 HA 0.07 0.18 0.82 -0.75 4.63 4.95 1xhhA9 ASP 17 HB2 0.14 0.02 -0.20 -0.04 2.71 2.62 1xhhA9 ASP 17 HB3 0.10 -0.09 -0.03 -0.04 2.70 2.63 1xhhA9 LEU 18 H 0.07 0.16 0.07 -0.55 8.37 8.11 1xhhA9 LEU 18 HA 0.05 0.07 0.30 -0.75 4.35 4.02 1xhhA9 LEU 18 HB2 0.05 0.05 -0.17 -0.04 1.64 1.52 1xhhA9 LEU 18 HB3 0.04 -0.15 0.18 -0.04 1.64 1.67 1xhhA9 LEU 18 HG 0.06 0.06 0.05 -0.04 1.64 1.77 1xhhA9 LEU 18 HD13 0.07 0.01 -0.12 -0.04 0.93 0.85 1xhhA9 LEU 18 HD23 0.04 0.01 -0.05 -0.04 0.89 0.86 1xhhA9 LYS 19 H 0.03 -0.02 0.18 -0.55 8.42 8.06 1xhhA9 LYS 19 HA 0.03 0.27 0.83 -0.75 4.32 4.69 1xhhA9 LYS 19 HB2 0.03 -0.15 0.01 -0.04 1.87 1.71 1xhhA9 LYS 19 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 1xhhA9 LYS 19 HG2 0.03 0.01 -0.10 -0.04 1.46 1.35 1xhhA9 LYS 19 HG3 0.03 0.06 0.12 -0.04 1.46 1.63 1xhhA9 LYS 19 HD2 0.02 0.05 0.06 -0.04 1.69 1.78 1xhhA9 LYS 19 HD3 0.02 0.02 0.12 -0.04 1.68 1.80 1xhhA9 LYS 19 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1xhhA9 LYS 19 HE3 0.02 0.02 0.05 -0.04 2.99 3.04 1xhhA9 GLY 20 H 0.03 -0.12 0.13 -0.55 8.43 7.92 1xhhA9 GLY 20 HA2 0.02 0.17 0.65 -0.51 4.01 4.34 1xhhA9 GLY 20 HA3 0.01 -0.08 0.31 -0.51 4.01 3.75 1xhhA9 VAL 21 H 0.04 0.11 0.06 -0.55 8.24 7.90 1xhhA9 VAL 21 HA 0.04 0.08 0.48 -0.75 4.13 3.97 1xhhA9 VAL 21 HB 0.08 -0.11 0.18 -0.04 2.12 2.23 1xhhA9 VAL 21 HG13 0.09 0.02 0.05 -0.04 0.97 1.09 1xhhA9 VAL 21 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 1xhhA9 SER 22 H 0.12 0.10 0.02 -0.55 8.46 8.16 1xhhA9 SER 22 HA 0.06 -0.08 0.33 -0.75 4.49 4.04 1xhhA9 SER 22 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.91 1xhhA9 SER 22 HB3 0.03 0.17 0.16 -0.04 3.93 4.24 1xhhA9 HIS 23 H 0.12 0.30 0.07 -0.55 8.41 8.36 1xhhA9 HIS 23 HA -0.00 0.17 0.70 -0.75 4.63 4.75 1xhhA9 HIS 23 HB2 -0.03 -0.11 -0.04 -0.04 3.26 3.03 1xhhA9 HIS 23 HB3 -0.02 0.09 0.01 -0.04 3.20 3.24 1xhhA9 HIS 23 HD2 -0.03 -0.06 -0.18 -0.04 6.97 6.64 1xhhA9 HIS 23 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.66 1xhhA9 PRO 24 HA 0.04 0.09 0.43 -0.51 4.44 4.49 1xhhA9 PRO 24 HB2 0.05 0.08 -0.11 -0.04 2.28 2.26 1xhhA9 PRO 24 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 1xhhA9 PRO 24 HG2 0.07 0.04 0.02 -0.04 2.03 2.12 1xhhA9 PRO 24 HG3 -0.00 0.05 0.07 -0.04 2.03 2.12 1xhhA9 PRO 24 HD2 0.13 0.10 0.21 -0.04 3.68 4.08 1xhhA9 PRO 24 HD3 -0.13 0.16 0.17 -0.04 3.65 3.81 1xhhA9 LEU 25 H 0.05 0.41 -0.09 -0.55 8.37 8.19 1xhhA9 LEU 25 HA 0.09 0.02 0.07 -0.75 4.35 3.77 1xhhA9 LEU 25 HB2 0.04 -0.10 -0.27 -0.04 1.64 1.27 1xhhA9 LEU 25 HB3 0.04 0.03 0.08 -0.04 1.64 1.75 1xhhA9 LEU 25 HG 0.05 0.08 -0.16 -0.04 1.64 1.57 1xhhA9 LEU 25 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.85 1xhhA9 LEU 25 HD23 0.06 0.00 -0.37 -0.04 0.89 0.54 1xhhA9 ASN 26 H 0.14 0.20 0.24 -0.55 8.53 8.56 1xhhA9 ASN 26 HA 0.07 0.08 0.48 -0.75 4.76 4.64 1xhhA9 ASN 26 HB2 0.11 -0.07 0.08 -0.04 2.88 2.96 1xhhA9 ASN 26 HB3 0.02 -0.02 0.03 -0.04 2.79 2.77 1xhhA9 ASN 26 HD21 -0.05 -0.06 -0.02 -0.04 7.03 6.86 1xhhA9 ASN 26 HD22 0.05 -0.05 -0.04 -0.04 7.74 7.66 1xhhA9 SER 27 H 0.30 0.20 0.12 -0.55 8.46 8.53 1xhhA9 SER 27 HA 0.10 0.07 0.30 -0.75 4.49 4.21 1xhhA9 SER 27 HB2 0.14 -0.05 -0.31 -0.04 3.95 3.69 1xhhA9 SER 27 HB3 0.12 -0.16 0.22 -0.04 3.93 4.06 1xhhA9 VAL 28 H 0.09 0.18 0.20 -0.55 8.24 8.15 1xhhA9 VAL 28 HA -0.34 0.14 1.01 -0.75 4.13 4.19 1xhhA9 VAL 28 HB -0.19 -0.18 0.15 -0.04 2.12 1.86 1xhhA9 VAL 28 HG13 -0.02 0.02 0.09 -0.04 0.97 1.02 1xhhA9 VAL 28 HG23 -0.15 0.02 -0.15 -0.04 0.95 0.64 1xhhA9 TRP 29 H -0.77 0.58 0.35 -0.55 7.97 7.59 1xhhA9 TRP 29 HA -0.02 0.07 0.76 -0.75 4.62 4.67 1xhhA9 TRP 29 HB2 -0.03 0.02 0.00 -0.04 3.23 3.18 1xhhA9 TRP 29 HB3 -0.03 0.05 -0.21 -0.04 3.23 3.01 1xhhA9 TRP 29 HD1 -0.04 -0.03 -0.21 -0.04 7.22 6.91 1xhhA9 TRP 29 HE1 -0.04 -0.06 0.00 -0.04 10.20 10.06 1xhhA9 TRP 29 HE3 -0.02 -0.05 -0.46 -0.04 7.59 7.01 1xhhA9 TRP 29 HZ2 -0.03 -0.04 -0.07 -0.04 7.44 7.27 1xhhA9 TRP 29 HZ3 -0.02 0.01 0.05 -0.04 7.13 7.13 1xhhA9 TRP 29 HH2 -0.01 0.02 -0.08 -0.04 7.19 7.08 1xhhA9 LYS 30 H 0.10 0.16 0.18 -0.55 8.42 8.31 1xhhA9 LYS 30 HA -0.04 0.09 0.97 -0.75 4.32 4.59 1xhhA9 LYS 30 HB2 0.00 -0.02 0.07 -0.04 1.87 1.89 1xhhA9 LYS 30 HB3 -0.02 0.08 0.03 -0.04 1.79 1.85 1xhhA9 LYS 30 HG2 -0.11 0.01 -0.11 -0.04 1.46 1.22 1xhhA9 LYS 30 HG3 -0.09 -0.08 -0.28 -0.04 1.46 0.98 1xhhA9 LYS 30 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1xhhA9 LYS 30 HD3 -0.04 0.06 -0.05 -0.04 1.68 1.61 1xhhA9 LYS 30 HE2 -0.08 0.02 -0.10 -0.04 2.99 2.79 1xhhA9 LYS 30 HE3 -0.09 -0.04 -0.12 -0.04 2.99 2.70 1xhhA9 THR 31 H 0.03 0.55 0.19 -0.55 8.28 8.49 1xhhA9 THR 31 HA 0.05 0.18 0.93 -0.75 4.39 4.80 1xhhA9 THR 31 HB 0.04 0.04 0.12 -0.04 4.32 4.47 1xhhA9 THR 31 HG23 0.14 0.03 -0.25 -0.04 1.22 1.10 1xhhA9 LYS 32 H 0.02 0.20 -0.03 -0.55 8.42 8.05 1xhhA9 LYS 32 HA 0.01 0.05 0.36 -0.75 4.32 3.98 1xhhA9 LYS 32 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.77 1xhhA9 LYS 32 HB3 0.00 0.06 0.14 -0.04 1.79 1.95 1xhhA9 LYS 32 HG2 0.00 0.04 0.07 -0.04 1.46 1.53 1xhhA9 LYS 32 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 1xhhA9 LYS 32 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1xhhA9 LYS 32 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1xhhA9 LYS 32 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1xhhA9 LYS 32 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1xhhA9 ASP 33 H 0.00 -0.03 0.38 -0.55 8.40 8.20 1xhhA9 ASP 33 HA 0.00 0.18 0.69 -0.75 4.63 4.74 1xhhA9 ASP 33 HB2 0.00 -0.04 -0.00 -0.04 2.71 2.63 1xhhA9 ASP 33 HB3 0.01 0.03 0.08 -0.04 2.70 2.77 1xhhA9 CYS 34 H 0.00 0.13 0.31 -0.55 8.50 8.40 1xhhA9 CYS 34 HA 0.01 0.07 0.53 -0.75 4.58 4.44 1xhhA9 CYS 34 HB2 -0.00 0.03 0.22 -0.04 2.97 3.17 1xhhA9 CYS 34 HB3 -0.01 -0.04 0.04 -0.04 2.97 2.92 1xhhA9 GLU 35 H 0.01 0.30 0.11 -0.55 8.60 8.47 1xhhA9 GLU 35 HA 0.00 0.26 0.72 -0.75 4.29 4.53 1xhhA9 GLU 35 HB2 -0.02 0.05 -0.17 -0.04 2.09 1.91 1xhhA9 GLU 35 HB3 0.03 -0.10 -0.01 -0.04 1.99 1.88 1xhhA9 GLU 35 HG2 0.04 -0.10 -0.10 -0.04 2.34 2.14 1xhhA9 GLU 35 HG3 0.00 0.29 0.22 -0.04 2.34 2.80 1xhhA9 GLU 36 H -0.03 0.45 0.15 -0.55 8.60 8.62 1xhhA9 GLU 36 HA -0.08 0.02 0.83 -0.75 4.29 4.31 1xhhA9 GLU 36 HB2 -0.07 -0.03 0.04 -0.04 2.09 2.00 1xhhA9 GLU 36 HB3 -0.11 0.01 -0.00 -0.04 1.99 1.85 1xhhA9 GLU 36 HG2 -0.04 -0.10 0.01 -0.04 2.34 2.18 1xhhA9 GLU 36 HG3 -0.02 0.02 -0.70 -0.04 2.34 1.60 1xhhA9 CYS 37 H -0.31 0.36 0.26 -0.55 8.50 8.26 1xhhA9 CYS 37 HA -0.33 0.34 1.27 -0.75 4.58 5.12 1xhhA9 CYS 37 HB2 -0.14 -0.02 0.17 -0.04 2.97 2.95 1xhhA9 CYS 37 HB3 -0.48 0.04 0.03 -0.04 2.97 2.52 1xhhA9 THR 38 H -0.44 0.77 0.45 -0.55 8.28 8.51 1xhhA9 THR 38 HA -0.66 0.03 1.01 -0.75 4.39 4.02 1xhhA9 THR 38 HB -0.23 -0.02 0.04 -0.04 4.32 4.06 1xhhA9 THR 38 HG23 -0.27 0.05 -0.28 -0.04 1.22 0.68 1xhhA9 CYS 39 H -0.25 0.13 0.03 -0.55 8.50 7.85 1xhhA9 CYS 39 HA -0.12 0.17 0.97 -0.75 4.58 4.84 1xhhA9 CYS 39 HB2 -0.01 0.09 -0.01 -0.04 2.97 2.99 1xhhA9 CYS 39 HB3 0.02 0.01 -0.03 -0.04 2.97 2.92 1xhhA9 GLY 40 H -0.08 0.33 0.38 -0.55 8.43 8.51 1xhhA9 GLY 40 HA2 -0.03 0.02 0.58 -0.51 4.01 4.07 1xhhA9 GLY 40 HA3 -0.01 -0.04 0.44 -0.51 4.01 3.89 1xhhA9 GLN 41 H -0.00 0.17 0.22 -0.55 8.47 8.31 1xhhA9 GLN 41 HA 0.01 0.08 0.33 -0.75 4.36 4.03 1xhhA9 GLN 41 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 1xhhA9 GLN 41 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 1xhhA9 GLN 41 HG2 0.01 0.05 0.08 -0.04 2.40 2.50 1xhhA9 GLN 41 HG3 0.00 -0.02 0.14 -0.04 2.39 2.48 1xhhA9 GLN 41 HE21 0.00 -0.03 0.05 -0.04 6.97 6.95 1xhhA9 GLN 41 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1xhhA9 ASP 42 H 0.01 -0.26 -1.12 -0.55 8.40 6.48 1xhhA9 ASP 42 HA 0.01 0.20 0.90 -0.75 4.63 4.99 1xhhA9 ASP 42 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 1xhhA9 ASP 42 HB3 0.01 0.03 -0.07 -0.04 2.70 2.62 1xhhA9 ALA 43 H 0.02 -0.04 0.10 -0.55 8.40 7.94 1xhhA9 ALA 43 HA 0.02 -0.04 0.68 -0.75 4.34 4.24 1xhhA9 ALA 43 HB3 0.09 0.02 -0.10 -0.04 1.41 1.38 1xhhA9 ILE 44 H -0.01 0.64 0.23 -0.55 8.25 8.56 1xhhA9 ILE 44 HA -0.11 -0.01 1.15 -0.75 4.18 4.46 1xhhA9 ILE 44 HB -0.04 0.07 0.19 -0.04 1.89 2.06 1xhhA9 ILE 44 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.31 1xhhA9 ILE 44 HG13 0.00 -0.03 -0.12 -0.04 1.21 1.02 1xhhA9 ILE 44 HG23 -0.09 0.00 0.00 -0.04 0.93 0.81 1xhhA9 ILE 44 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1xhhA9 SER 45 H -0.27 0.29 0.28 -0.55 8.46 8.22 1xhhA9 SER 45 HA -0.56 0.18 1.10 -0.75 4.49 4.45 1xhhA9 SER 45 HB2 -0.78 -0.05 -0.01 -0.04 3.95 3.06 1xhhA9 SER 45 HB3 -0.41 -0.07 0.12 -0.04 3.93 3.53 1xhhA9 CYS 46 H -0.26 0.56 0.32 -0.55 8.50 8.57 1xhhA9 CYS 46 HA -0.16 0.26 1.05 -0.75 4.58 4.98 1xhhA9 CYS 46 HB2 -0.02 -0.00 0.01 -0.04 2.97 2.92 1xhhA9 CYS 46 HB3 -0.00 0.01 -0.04 -0.04 2.97 2.90 1xhhA9 CYS 47 H -0.08 0.48 0.30 -0.55 8.50 8.65 1xhhA9 CYS 47 HA 0.02 0.17 1.02 -0.75 4.58 5.04 1xhhA9 CYS 47 HB2 -0.03 -0.05 -0.02 -0.04 2.97 2.83 1xhhA9 CYS 47 HB3 -0.00 0.10 0.01 -0.04 2.97 3.04 1xhhA9 ASN 48 H 0.06 0.37 0.13 -0.55 8.53 8.54 1xhhA9 ASN 48 HA 0.04 0.12 0.94 -0.75 4.76 5.11 1xhhA9 ASN 48 HB2 0.26 0.05 0.02 -0.04 2.88 3.16 1xhhA9 ASN 48 HB3 0.08 -0.06 -0.07 -0.04 2.79 2.70 1xhhA9 ASN 48 HD21 0.22 0.11 -0.06 -0.04 7.03 7.25 1xhhA9 ASN 48 HD22 0.12 0.02 0.04 -0.04 7.74 7.87 1xhhA9 THR 49 H 0.06 0.40 0.25 -0.55 8.28 8.44 1xhhA9 THR 49 HA 0.06 0.22 0.85 -0.75 4.39 4.76 1xhhA9 THR 49 HB 0.03 0.04 0.10 -0.04 4.32 4.45 1xhhA9 THR 49 HG23 0.03 -0.02 0.06 -0.04 1.22 1.24 1xhhA9 ALA 50 H 0.13 -0.02 0.11 -0.55 8.40 8.07 1xhhA9 ALA 50 HA 0.08 0.01 0.43 -0.75 4.34 4.11 1xhhA9 ALA 50 HB3 0.18 -0.03 -0.03 -0.04 1.41 1.48 1xhhA9 ALA 51 H 0.06 -0.01 0.08 -0.55 8.40 7.98 1xhhA9 ALA 51 HA -0.00 0.22 0.28 -0.75 4.34 4.08 1xhhA9 ALA 51 HB3 0.05 -0.05 -0.20 -0.04 1.41 1.17 1xhhA9 ILE 52 H -0.06 0.22 0.13 -0.55 8.25 7.99 1xhhA9 ILE 52 HA -0.94 0.20 0.84 -0.75 4.18 3.52 1xhhA9 ILE 52 HB -0.11 -0.05 0.07 -0.04 1.89 1.76 1xhhA9 ILE 52 HG12 -0.10 -0.01 -0.06 -0.04 1.49 1.27 1xhhA9 ILE 52 HG13 -0.34 0.20 -0.30 -0.04 1.21 0.73 1xhhA9 ILE 52 HG23 -0.17 0.02 -0.06 -0.04 0.93 0.67 1xhhA9 ILE 52 HD13 -0.05 0.07 -0.09 -0.04 0.88 0.76 1xhhA9 PRO 53 HA 0.11 0.05 0.49 -0.51 4.44 4.58 1xhhA9 PRO 53 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 1xhhA9 PRO 53 HB3 0.15 -0.02 0.03 -0.04 2.02 2.15 1xhhA9 PRO 53 HG2 0.06 0.03 0.01 -0.04 2.03 2.09 1xhhA9 PRO 53 HG3 0.25 0.00 -0.10 -0.04 2.03 2.14 1xhhA9 PRO 53 HD2 -0.42 0.14 0.16 -0.04 3.68 3.52 1xhhA9 PRO 53 HD3 -0.48 0.15 0.04 -0.04 3.65 3.32 1xhhA9 THR 54 H -0.10 0.74 0.56 -0.55 8.28 8.93 1xhhA9 THR 54 HA 0.00 0.23 0.88 -0.75 4.39 4.75 1xhhA9 THR 54 HB -0.03 -0.05 0.09 -0.04 4.32 4.30 1xhhA9 THR 54 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1xhhA9 GLY 55 H -0.03 0.20 0.06 -0.55 8.43 8.12 1xhhA9 GLY 55 HA2 -0.05 0.04 0.30 -0.51 4.01 3.79 1xhhA9 GLY 55 HA3 -0.06 0.07 0.36 -0.51 4.01 3.86 1xhhA9 TYR 56 H 0.06 0.26 -1.45 -0.55 8.29 6.62 1xhhA9 TYR 56 HA -0.06 -0.03 0.16 -0.75 4.56 3.88 1xhhA9 TYR 56 HB2 -0.04 -0.06 -0.02 -0.04 3.06 2.90 1xhhA9 TYR 56 HB3 -0.03 0.04 -0.14 -0.04 2.98 2.80 1xhhA9 TYR 56 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.98 1xhhA9 TYR 56 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 1xhhA9 ASP 57 H -0.15 0.08 0.10 -0.55 8.40 7.88 1xhhA9 ASP 57 HA -0.28 0.07 0.43 -0.75 4.63 4.10 1xhhA9 ASP 57 HB2 -0.15 -0.06 0.15 -0.04 2.71 2.61 1xhhA9 ASP 57 HB3 -0.16 0.03 -0.06 -0.04 2.70 2.46 1xhhA9 THR 58 H -0.36 0.19 0.14 -0.55 8.28 7.70 1xhhA9 THR 58 HA -0.53 -0.01 0.30 -0.75 4.39 3.39 1xhhA9 THR 58 HB -0.06 0.01 0.08 -0.04 4.32 4.31 1xhhA9 THR 58 HG23 -0.13 0.01 0.07 -0.04 1.22 1.14 1xhhA9 ASN 59 H -0.20 0.30 0.41 -0.55 8.53 8.49 1xhhA9 ASN 59 HA -0.04 0.16 0.71 -0.75 4.76 4.83 1xhhA9 ASN 59 HB2 -0.04 0.02 0.02 -0.04 2.88 2.84 1xhhA9 ASN 59 HB3 0.05 -0.11 0.17 -0.04 2.79 2.86 1xhhA9 ASN 59 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 1xhhA9 ASN 59 HD22 0.04 -0.04 -0.02 -0.04 7.74 7.68 1xhhA9 LYS 60 H 0.14 0.04 0.08 -0.55 8.42 8.12 1xhhA9 LYS 60 HA 0.06 0.13 0.39 -0.75 4.32 4.15 1xhhA9 LYS 60 HB2 0.04 0.15 -0.34 -0.04 1.87 1.67 1xhhA9 LYS 60 HB3 0.05 -0.07 0.11 -0.04 1.79 1.85 1xhhA9 LYS 60 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 1xhhA9 LYS 60 HG3 0.04 -0.06 0.08 -0.04 1.46 1.47 1xhhA9 LYS 60 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 1xhhA9 LYS 60 HD3 0.03 0.25 0.21 -0.04 1.68 2.12 1xhhA9 LYS 60 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1xhhA9 LYS 60 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 1xhhA9 CYS 61 H 0.21 0.21 0.15 -0.55 8.50 8.53 1xhhA9 CYS 61 HA 0.06 0.04 0.88 -0.75 4.58 4.81 1xhhA9 CYS 61 HB2 -0.05 0.02 -0.05 -0.04 2.97 2.85 1xhhA9 CYS 61 HB3 -0.01 0.21 0.06 -0.04 2.97 3.19 1xhhA9 GLN 62 H 0.01 0.63 0.33 -0.55 8.47 8.88 1xhhA9 GLN 62 HA 0.07 0.21 0.88 -0.75 4.36 4.76 1xhhA9 GLN 62 HB2 0.05 0.01 -0.11 -0.04 2.15 2.06 1xhhA9 GLN 62 HB3 0.03 -0.06 -0.04 -0.04 2.02 1.91 1xhhA9 GLN 62 HG2 0.05 0.22 0.06 -0.04 2.40 2.69 1xhhA9 GLN 62 HG3 0.05 -0.01 0.20 -0.04 2.39 2.59 1xhhA9 GLN 62 HE21 0.06 -0.00 0.03 -0.04 6.97 7.01 1xhhA9 GLN 62 HE22 0.04 0.04 0.06 -0.04 7.69 7.78 1xhhA9 LYS 63 H 0.06 0.18 0.20 -0.55 8.42 8.31 1xhhA9 LYS 63 HA 0.07 0.23 1.03 -0.75 4.32 4.89 1xhhA9 LYS 63 HB2 0.36 0.01 0.04 -0.04 1.87 2.24 1xhhA9 LYS 63 HB3 0.09 0.02 0.00 -0.04 1.79 1.86 1xhhA9 LYS 63 HG2 0.11 -0.08 0.19 -0.04 1.46 1.63 1xhhA9 LYS 63 HG3 0.26 0.00 -0.10 -0.04 1.46 1.58 1xhhA9 LYS 63 HD2 0.07 0.03 -0.00 -0.04 1.69 1.75 1xhhA9 LYS 63 HD3 0.07 0.01 0.02 -0.04 1.68 1.73 1xhhA9 LYS 63 HE2 0.11 -0.00 -0.01 -0.04 2.99 3.05 1xhhA9 LYS 63 HE3 0.03 0.05 -0.00 -0.04 2.99 3.03 1xhhA9 ILE 64 H 0.07 0.61 0.35 -0.55 8.25 8.72 1xhhA9 ILE 64 HA -0.04 0.14 0.80 -0.75 4.18 4.32 1xhhA9 ILE 64 HB -0.00 -0.04 -0.26 -0.04 1.89 1.55 1xhhA9 ILE 64 HG12 0.00 0.04 -0.00 -0.04 1.49 1.49 1xhhA9 ILE 64 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.02 1xhhA9 ILE 64 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.73 1xhhA9 ILE 64 HD13 -0.06 -0.07 -0.25 -0.04 0.88 0.46 1xhhA9 LEU 65 H -0.26 0.19 0.07 -0.55 8.37 7.83 1xhhA9 LEU 65 HA -0.79 0.19 0.85 -0.75 4.35 3.85 1xhhA9 LEU 65 HB2 -1.00 0.07 0.04 -0.04 1.64 0.71 1xhhA9 LEU 65 HB3 -0.27 -0.02 0.19 -0.04 1.64 1.50 1xhhA9 LEU 65 HG -0.14 -0.12 -0.30 -0.04 1.64 1.04 1xhhA9 LEU 65 HD13 -0.23 0.02 -0.18 -0.04 0.93 0.49 1xhhA9 LEU 65 HD23 -0.01 0.02 0.12 -0.04 0.89 0.98 1xhhA9 ASN 66 H -0.21 0.42 0.27 -0.55 8.53 8.46 1xhhA9 ASN 66 HA -0.07 0.08 0.55 -0.75 4.76 4.57 1xhhA9 ASN 66 HB2 -0.08 0.09 0.02 -0.04 2.88 2.87 1xhhA9 ASN 66 HB3 -0.08 -0.02 0.09 -0.04 2.79 2.74 1xhhA9 ASN 66 HD21 -0.05 0.06 -0.03 -0.04 7.03 6.97 1xhhA9 ASN 66 HD22 -0.05 0.07 -0.05 -0.04 7.74 7.67 1xhhA9 LYS 67 H -0.04 0.24 0.17 -0.55 8.42 8.24 1xhhA9 LYS 67 HA -0.03 0.08 0.51 -0.75 4.32 4.12 1xhhA9 LYS 67 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 1xhhA9 LYS 67 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 1xhhA9 LYS 67 HG2 0.04 0.05 -0.02 -0.04 1.46 1.49 1xhhA9 LYS 67 HG3 -0.03 -0.11 0.03 -0.04 1.46 1.32 1xhhA9 LYS 67 HD2 -0.02 0.03 -0.41 -0.04 1.69 1.24 1xhhA9 LYS 67 HD3 0.01 0.01 -0.07 -0.04 1.68 1.58 1xhhA9 LYS 67 HE2 -0.07 -0.02 -0.12 -0.04 2.99 2.75 1xhhA9 LYS 67 HE3 -0.07 0.03 -0.07 -0.04 2.99 2.84 1xhhA9 LYS 68 H -0.05 -0.00 -0.51 -0.55 8.42 7.31 1xhhA9 LYS 68 HA -0.04 0.10 0.36 -0.75 4.32 3.99 1xhhA9 LYS 68 HB2 -0.05 -0.01 0.04 -0.04 1.87 1.81 1xhhA9 LYS 68 HB3 -0.05 -0.05 0.00 -0.04 1.79 1.65 1xhhA9 LYS 68 HG2 -0.04 0.05 -0.14 -0.04 1.46 1.29 1xhhA9 LYS 68 HG3 -0.04 0.01 -0.00 -0.04 1.46 1.39 1xhhA9 LYS 68 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.56 1xhhA9 LYS 68 HD3 -0.04 -0.00 -0.10 -0.04 1.68 1.49 1xhhA9 LYS 68 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 1xhhA9 LYS 68 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1xhhA9 THR 69 H -0.05 0.07 -0.25 -0.55 8.28 7.51 1xhhA9 THR 69 HA -0.04 0.24 0.73 -0.75 4.39 4.57 1xhhA9 THR 69 HB -0.05 0.04 0.10 -0.04 4.32 4.37 1xhhA9 THR 69 HG23 -0.04 -0.00 -0.21 -0.04 1.22 0.93 1xhhA9 CYS 70 H -0.04 0.07 -0.37 -0.55 8.50 7.62 1xhhA9 CYS 70 HA -0.04 0.01 0.34 -0.75 4.58 4.13 1xhhA9 CYS 70 HB2 -0.04 0.18 -0.10 -0.04 2.97 2.97 1xhhA9 CYS 70 HB3 -0.02 -0.03 0.14 -0.04 2.97 3.01 1xhhA9 THR 71 H -0.09 0.41 0.11 -0.55 8.28 8.17 1xhhA9 THR 71 HA -0.09 0.13 0.65 -0.75 4.39 4.32 1xhhA9 THR 71 HB -0.15 0.13 -0.06 -0.04 4.32 4.20 1xhhA9 THR 71 HG23 -0.08 -0.02 -0.36 -0.04 1.22 0.71 1xhhA9 TYR 72 H -0.08 0.16 0.12 -0.55 8.29 7.94 1xhhA9 TYR 72 HA -0.02 0.19 0.99 -0.75 4.56 4.96 1xhhA9 TYR 72 HB2 -0.05 -0.05 -0.05 -0.04 3.06 2.87 1xhhA9 TYR 72 HB3 0.10 -0.03 -0.12 -0.04 2.98 2.89 1xhhA9 TYR 72 HD2 0.01 -0.13 -0.18 -0.04 7.15 6.81 1xhhA9 TYR 72 HE2 0.02 -0.01 -0.15 -0.04 6.85 6.66 1xhhA9 THR 73 H 0.00 0.57 0.36 -0.55 8.28 8.66 1xhhA9 THR 73 HA 0.11 0.15 0.82 -0.75 4.39 4.72 1xhhA9 THR 73 HB 0.02 0.03 0.02 -0.04 4.32 4.35 1xhhA9 THR 73 HG23 -0.04 0.04 -0.33 -0.04 1.22 0.85 1xhhA9 VAL 74 H 0.04 0.18 0.13 -0.55 8.24 8.03 1xhhA9 VAL 74 HA -0.04 0.33 1.13 -0.75 4.13 4.80 1xhhA9 VAL 74 HB -0.13 -0.12 0.07 -0.04 2.12 1.90 1xhhA9 VAL 74 HG13 -0.48 0.02 -0.07 -0.04 0.97 0.40 1xhhA9 VAL 74 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.68 1xhhA9 VAL 75 H -0.02 0.35 0.20 -0.55 8.24 8.22 1xhhA9 VAL 75 HA -0.00 0.31 0.90 -0.75 4.13 4.58 1xhhA9 VAL 75 HB 0.01 0.04 -0.02 -0.04 2.12 2.11 1xhhA9 VAL 75 HG13 -0.00 0.01 -0.24 -0.04 0.97 0.70 1xhhA9 VAL 75 HG23 0.01 -0.03 -0.15 -0.04 0.95 0.74 1xhhA9 GLU 76 H 0.01 0.38 0.10 -0.55 8.60 8.54 1xhhA9 GLU 76 HA 0.03 0.18 1.01 -0.75 4.29 4.75 1xhhA9 GLU 76 HB2 0.02 -0.13 0.07 -0.04 2.09 2.01 1xhhA9 GLU 76 HB3 0.03 0.11 0.10 -0.04 1.99 2.19 1xhhA9 GLU 76 HG2 0.02 -0.05 -0.32 -0.04 2.34 1.95 1xhhA9 GLU 76 HG3 0.01 0.28 0.01 -0.04 2.34 2.61 1xhhA9 LYS 77 H 0.03 0.30 0.12 -0.55 8.42 8.31 1xhhA9 LYS 77 HA 0.03 0.05 0.33 -0.75 4.32 3.97 1xhhA9 LYS 77 HB2 0.03 0.04 0.00 -0.04 1.87 1.90 1xhhA9 LYS 77 HB3 0.03 0.06 0.06 -0.04 1.79 1.90 1xhhA9 LYS 77 HG2 0.04 -0.10 -0.06 -0.04 1.46 1.30 1xhhA9 LYS 77 HG3 0.04 0.06 -0.08 -0.04 1.46 1.44 1xhhA9 LYS 77 HD2 0.03 0.00 -0.07 -0.04 1.69 1.62 1xhhA9 LYS 77 HD3 0.04 -0.05 -0.10 -0.04 1.68 1.53 1xhhA9 LYS 77 HE2 0.04 0.02 -0.06 -0.04 2.99 2.95 1xhhA9 LYS 77 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 1xhhA9 LYS 78 H 0.02 -0.06 -0.67 -0.55 8.42 7.16 1xhhA9 LYS 78 HA 0.02 0.25 0.83 -0.75 4.32 4.66 1xhhA9 LYS 78 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.81 1xhhA9 LYS 78 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 1xhhA9 LYS 78 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 1xhhA9 LYS 78 HG3 0.02 0.12 -0.21 -0.04 1.46 1.35 1xhhA9 LYS 78 HD2 0.03 -0.22 -0.16 -0.04 1.69 1.29 1xhhA9 LYS 78 HD3 0.02 0.04 -0.04 -0.04 1.68 1.67 1xhhA9 LYS 78 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1xhhA9 LYS 78 HE3 0.02 0.05 -0.14 -0.04 2.99 2.88 1xhhA9 ASP 79 H 0.02 0.35 -0.31 -0.55 8.40 7.90 1xhhA9 ASP 79 HA 0.01 0.19 0.58 -0.75 4.63 4.65 1xhhA9 ASP 79 HB2 0.01 0.08 -0.28 -0.04 2.71 2.49 1xhhA9 ASP 79 HB3 0.01 -0.03 0.21 -0.04 2.70 2.85 1xhhA9 PRO 80 HA 0.01 -0.02 0.34 -0.51 4.44 4.26 1xhhA9 PRO 80 HB2 0.01 0.05 0.13 -0.04 2.28 2.43 1xhhA9 PRO 80 HB3 0.01 -0.06 -0.14 -0.04 2.02 1.79 1xhhA9 PRO 80 HG2 0.01 0.06 0.00 -0.04 2.03 2.06 1xhhA9 PRO 80 HG3 0.02 0.12 -0.03 -0.04 2.03 2.09 1xhhA9 PRO 80 HD2 0.01 0.13 -0.04 -0.04 3.68 3.74 1xhhA9 PRO 80 HD3 0.01 0.09 -0.21 -0.04 3.65 3.50 1xhhA9 GLY 81 H 0.01 0.28 -0.97 -0.55 8.43 7.20 1xhhA9 GLY 81 HA2 0.00 0.19 0.85 -0.51 4.01 4.54 1xhhA9 GLY 81 HA3 0.00 -0.02 0.20 -0.51 4.01 3.69 1xhhA9 LYS 82 H 0.01 0.22 0.24 -0.55 8.42 8.34 1xhhA9 LYS 82 HA 0.01 0.16 0.95 -0.75 4.32 4.68 1xhhA9 LYS 82 HB2 0.01 -0.02 0.10 -0.04 1.87 1.93 1xhhA9 LYS 82 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 1xhhA9 LYS 82 HG2 0.01 0.07 -0.12 -0.04 1.46 1.38 1xhhA9 LYS 82 HG3 0.01 -0.09 -0.12 -0.04 1.46 1.21 1xhhA9 LYS 82 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1xhhA9 LYS 82 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1xhhA9 LYS 82 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1xhhA9 LYS 82 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xhhA9 THR 83 H 0.01 0.08 0.18 -0.55 8.28 8.01 1xhhA9 THR 83 HA 0.00 0.22 0.76 -0.75 4.39 4.63 1xhhA9 THR 83 HB 0.02 -0.03 0.17 -0.04 4.32 4.44 1xhhA9 THR 83 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.18 1xhhA9 CYS 84 H -0.02 0.54 0.18 -0.55 8.50 8.66 1xhhA9 CYS 84 HA 0.02 0.14 0.57 -0.75 4.58 4.55 1xhhA9 CYS 84 HB2 -0.05 0.03 -0.15 -0.04 2.97 2.76 1xhhA9 CYS 84 HB3 -0.04 0.05 0.06 -0.04 2.97 2.99 1xhhA9 ASP 85 H 0.09 0.06 0.10 -0.55 8.40 8.11 1xhhA9 ASP 85 HA 0.04 0.12 0.60 -0.75 4.63 4.64 1xhhA9 ASP 85 HB2 0.07 0.00 0.10 -0.04 2.71 2.84 1xhhA9 ASP 85 HB3 0.17 -0.04 0.07 -0.04 2.70 2.86 1xhhA9 VAL 86 H 0.02 0.20 0.19 -0.55 8.24 8.10 1xhhA9 VAL 86 HA 0.01 0.15 0.82 -0.75 4.13 4.35 1xhhA9 VAL 86 HB -0.01 0.04 -0.06 -0.04 2.12 2.05 1xhhA9 VAL 86 HG13 -0.05 -0.02 -0.01 -0.04 0.97 0.85 1xhhA9 VAL 86 HG23 0.05 0.05 -0.25 -0.04 0.95 0.76 1xhhA9 THR 87 H -0.21 0.05 0.14 -0.55 8.28 7.72 1xhhA9 THR 87 HA -0.14 0.19 0.85 -0.75 4.39 4.53 1xhhA9 THR 87 HB -0.12 0.20 0.13 -0.04 4.32 4.50 1xhhA9 THR 87 HG23 -0.10 -0.00 -0.09 -0.04 1.22 0.99 1xhhA9 GLY 88 H -0.44 0.21 0.32 -0.55 8.43 7.97 1xhhA9 GLY 88 HA2 -1.36 0.06 0.40 -0.51 4.01 2.60 1xhhA9 GLY 88 HA3 -0.46 0.11 0.37 -0.51 4.01 3.52 1xhhA9 TRP 89 H -0.22 0.22 0.19 -0.55 7.97 7.61 1xhhA9 TRP 89 HA -0.04 0.18 0.93 -0.75 4.62 4.94 1xhhA9 TRP 89 HB2 -0.01 0.00 -0.08 -0.04 3.23 3.11 1xhhA9 TRP 89 HB3 -0.04 0.02 -0.21 -0.04 3.23 2.95 1xhhA9 TRP 89 HD1 -0.01 0.02 -0.20 -0.04 7.22 6.99 1xhhA9 TRP 89 HE1 0.02 0.05 -0.10 -0.04 10.20 10.14 1xhhA9 TRP 89 HE3 0.01 0.00 0.06 -0.04 7.59 7.62 1xhhA9 TRP 89 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.38 1xhhA9 TRP 89 HZ3 0.01 0.03 0.02 -0.04 7.13 7.14 1xhhA9 TRP 89 HH2 0.01 0.03 -0.03 -0.04 7.19 7.17 1xhhA9 VAL 90 H 0.11 0.44 0.14 -0.55 8.24 8.38 1xhhA9 VAL 90 HA 0.08 0.13 0.95 -0.75 4.13 4.53 1xhhA9 VAL 90 HB 0.02 0.07 0.19 -0.04 2.12 2.35 1xhhA9 VAL 90 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 1xhhA9 VAL 90 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1xhhA9 LEU 91 H 0.08 0.17 0.00 -0.55 8.37 8.08 1xhhA9 LEU 91 HA 0.04 0.13 0.44 -0.75 4.35 4.20 1xhhA9 LEU 91 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 1xhhA9 LEU 91 HB3 0.04 0.03 0.09 -0.04 1.64 1.76 1xhhA9 LEU 91 HG 0.03 -0.04 0.06 -0.04 1.64 1.64 1xhhA9 LEU 91 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 1xhhA9 LEU 91 HD23 0.02 0.03 0.05 -0.04 0.89 0.94