============================================================================= 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 -0.879 1.320 -7.532 -99.200 -91.000 PHE 4 1.000 4.940 3.922 -13.311 -99.200 -91.000 HIS 23 0.900 8.756 1.180 6.309 -99.200 -91.000 TRP 29 1.040 7.065 -4.114 1.073 -99.200 -91.000 TRP6 29 1.020 8.153 -1.995 0.804 -99.200 -91.000 TYR 56 0.840 -12.272 5.850 0.196 -99.200 -91.000 TYR 72 0.840 -6.884 -2.867 -1.132 -99.200 -91.000 TRP 89 1.040 -12.707 -4.123 2.392 -99.200 -91.000 TRP6 89 1.020 -13.877 -5.081 4.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhhA6 GLN 1 HA 0.06 -0.10 0.24 -0.75 4.36 3.80 1xhhA6 GLN 1 HB2 0.08 -0.01 0.14 -0.04 2.15 2.32 1xhhA6 GLN 1 HB3 0.07 0.02 0.02 -0.04 2.02 2.09 1xhhA6 GLN 1 HG2 0.04 -0.02 0.06 -0.04 2.40 2.44 1xhhA6 GLN 1 HG3 0.05 0.01 0.06 -0.04 2.39 2.46 1xhhA6 GLN 1 HE21 0.04 -0.00 0.02 -0.04 6.97 6.99 1xhhA6 GLN 1 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 1xhhA6 CYS 2 H 0.06 0.03 0.11 -0.55 8.50 8.15 1xhhA6 CYS 2 HA 0.03 0.09 0.73 -0.75 4.58 4.68 1xhhA6 CYS 2 HB2 -0.00 0.00 0.07 -0.04 2.97 3.00 1xhhA6 CYS 2 HB3 0.02 -0.03 0.01 -0.04 2.97 2.93 1xhhA6 TYR 3 H -0.34 0.47 0.30 -0.55 8.29 8.17 1xhhA6 TYR 3 HA 0.04 0.08 0.74 -0.75 4.56 4.65 1xhhA6 TYR 3 HB2 -0.09 -0.00 0.03 -0.04 3.06 2.95 1xhhA6 TYR 3 HB3 -0.01 0.11 -0.19 -0.04 2.98 2.84 1xhhA6 TYR 3 HD2 -0.01 0.07 -0.19 -0.04 7.15 6.98 1xhhA6 TYR 3 HE2 0.05 -0.05 0.01 -0.04 6.85 6.81 1xhhA6 PHE 4 H -0.09 0.18 0.18 -0.55 8.34 8.06 1xhhA6 PHE 4 HA -0.06 0.19 1.19 -0.75 4.62 5.18 1xhhA6 PHE 4 HB2 -0.02 0.07 -0.06 -0.04 3.15 3.10 1xhhA6 PHE 4 HB3 -0.04 -0.10 -0.00 -0.04 3.06 2.88 1xhhA6 PHE 4 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.11 1xhhA6 PHE 4 HE2 0.02 0.01 0.00 -0.04 7.38 7.38 1xhhA6 PHE 4 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 1xhhA6 ILE 5 H 0.13 0.35 0.30 -0.55 8.25 8.47 1xhhA6 ILE 5 HA -0.05 0.21 0.94 -0.75 4.18 4.52 1xhhA6 ILE 5 HB 0.11 -0.05 0.11 -0.04 1.89 2.02 1xhhA6 ILE 5 HG12 0.32 -0.00 -0.09 -0.04 1.49 1.67 1xhhA6 ILE 5 HG13 0.19 -0.04 -0.03 -0.04 1.21 1.30 1xhhA6 ILE 5 HG23 0.04 0.04 -0.01 -0.04 0.93 0.96 1xhhA6 ILE 5 HD13 0.02 0.03 -0.26 -0.04 0.88 0.63 1xhhA6 PRO 6 HA 0.13 -0.06 0.52 -0.51 4.44 4.53 1xhhA6 PRO 6 HB2 0.06 0.16 0.07 -0.04 2.28 2.53 1xhhA6 PRO 6 HB3 0.10 0.01 0.17 -0.04 2.02 2.26 1xhhA6 PRO 6 HG2 0.04 0.04 0.13 -0.04 2.03 2.19 1xhhA6 PRO 6 HG3 0.07 0.02 0.13 -0.04 2.03 2.21 1xhhA6 PRO 6 HD2 0.00 0.07 0.26 -0.04 3.68 3.97 1xhhA6 PRO 6 HD3 -0.03 0.21 0.26 -0.04 3.65 4.05 1xhhA6 ASN 7 H 0.07 0.09 0.23 -0.55 8.53 8.38 1xhhA6 ASN 7 HA 0.07 0.05 0.35 -0.75 4.76 4.47 1xhhA6 ASN 7 HB2 0.05 0.06 0.00 -0.04 2.88 2.95 1xhhA6 ASN 7 HB3 0.05 -0.13 0.01 -0.04 2.79 2.68 1xhhA6 ASN 7 HD21 0.07 -0.14 0.02 -0.04 7.03 6.94 1xhhA6 ASN 7 HD22 0.06 0.04 -0.02 -0.04 7.74 7.78 1xhhA6 GLN 8 H 0.05 -0.02 0.16 -0.55 8.47 8.11 1xhhA6 GLN 8 HA 0.03 0.21 0.72 -0.75 4.36 4.57 1xhhA6 GLN 8 HB2 0.04 -0.05 -0.06 -0.04 2.15 2.04 1xhhA6 GLN 8 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1xhhA6 GLN 8 HG2 0.04 -0.10 -0.07 -0.04 2.40 2.22 1xhhA6 GLN 8 HG3 0.04 0.35 -0.44 -0.04 2.39 2.30 1xhhA6 GLN 8 HE21 0.06 -0.01 -0.12 -0.04 6.97 6.86 1xhhA6 GLN 8 HE22 0.08 -0.10 -0.14 -0.04 7.69 7.49 1xhhA6 SER 9 H 0.04 -0.13 0.05 -0.55 8.46 7.87 1xhhA6 SER 9 HA 0.03 0.06 0.33 -0.75 4.49 4.15 1xhhA6 SER 9 HB2 0.04 -0.12 0.05 -0.04 3.95 3.88 1xhhA6 SER 9 HB3 0.03 0.05 -0.05 -0.04 3.93 3.92 1xhhA6 LEU 10 H 0.02 0.07 0.15 -0.55 8.37 8.07 1xhhA6 LEU 10 HA 0.02 0.20 0.64 -0.75 4.35 4.45 1xhhA6 LEU 10 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 1xhhA6 LEU 10 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 1xhhA6 LEU 10 HG 0.01 -0.09 0.13 -0.04 1.64 1.65 1xhhA6 LEU 10 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1xhhA6 LEU 10 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 1xhhA6 LYS 11 H 0.02 0.02 -0.02 -0.55 8.42 7.88 1xhhA6 LYS 11 HA 0.01 0.20 0.78 -0.75 4.32 4.57 1xhhA6 LYS 11 HB2 0.01 -0.07 -0.00 -0.04 1.87 1.77 1xhhA6 LYS 11 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 1xhhA6 LYS 11 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 1xhhA6 LYS 11 HG3 0.01 -0.03 -0.50 -0.04 1.46 0.90 1xhhA6 LYS 11 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.54 1xhhA6 LYS 11 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1xhhA6 LYS 11 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1xhhA6 LYS 11 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1xhhA6 PRO 12 HA 0.02 0.07 0.28 -0.51 4.44 4.31 1xhhA6 PRO 12 HB2 0.02 0.01 0.07 -0.04 2.28 2.33 1xhhA6 PRO 12 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1xhhA6 PRO 12 HG2 0.01 0.03 0.03 -0.04 2.03 2.07 1xhhA6 PRO 12 HG3 0.01 0.06 0.06 -0.04 2.03 2.13 1xhhA6 PRO 12 HD2 0.01 0.10 0.16 -0.04 3.68 3.92 1xhhA6 PRO 12 HD3 0.01 0.20 0.12 -0.04 3.65 3.94 1xhhA6 ASN 13 H 0.02 0.13 0.16 -0.55 8.53 8.30 1xhhA6 ASN 13 HA 0.03 -0.03 0.37 -0.75 4.76 4.37 1xhhA6 ASN 13 HB2 0.02 0.18 -0.31 -0.04 2.88 2.73 1xhhA6 ASN 13 HB3 0.02 -0.03 0.23 -0.04 2.79 2.97 1xhhA6 ASN 13 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1xhhA6 ASN 13 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1xhhA6 GLU 14 H 0.04 0.11 -0.16 -0.55 8.60 8.04 1xhhA6 GLU 14 HA 0.05 0.08 0.71 -0.75 4.29 4.38 1xhhA6 GLU 14 HB2 0.03 0.15 -0.06 -0.04 2.09 2.18 1xhhA6 GLU 14 HB3 0.04 -0.16 0.01 -0.04 1.99 1.84 1xhhA6 GLU 14 HG2 0.03 -0.05 0.02 -0.04 2.34 2.29 1xhhA6 GLU 14 HG3 0.02 0.27 -0.45 -0.04 2.34 2.14 1xhhA6 CYS 15 H 0.09 0.35 -0.01 -0.55 8.50 8.38 1xhhA6 CYS 15 HA 0.10 0.06 0.58 -0.75 4.58 4.56 1xhhA6 CYS 15 HB2 0.11 -0.06 -0.20 -0.04 2.97 2.79 1xhhA6 CYS 15 HB3 0.20 0.30 -0.07 -0.04 2.97 3.36 1xhhA6 GLN 16 H 0.08 0.03 0.03 -0.55 8.47 8.07 1xhhA6 GLN 16 HA 0.12 0.08 0.59 -0.75 4.36 4.40 1xhhA6 GLN 16 HB2 0.04 0.37 0.05 -0.04 2.15 2.57 1xhhA6 GLN 16 HB3 0.04 -0.09 0.03 -0.04 2.02 1.96 1xhhA6 GLN 16 HG2 0.05 -0.20 -0.01 -0.04 2.40 2.21 1xhhA6 GLN 16 HG3 0.05 0.08 -0.39 -0.04 2.39 2.09 1xhhA6 GLN 16 HE21 0.03 0.09 -0.17 -0.04 6.97 6.88 1xhhA6 GLN 16 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.58 1xhhA6 ASP 17 H 0.09 0.38 -0.08 -0.55 8.40 8.24 1xhhA6 ASP 17 HA 0.09 0.13 0.67 -0.75 4.63 4.77 1xhhA6 ASP 17 HB2 0.16 0.03 -0.32 -0.04 2.71 2.55 1xhhA6 ASP 17 HB3 0.13 -0.09 -0.04 -0.04 2.70 2.66 1xhhA6 LEU 18 H 0.07 0.16 0.07 -0.55 8.37 8.12 1xhhA6 LEU 18 HA 0.05 0.08 0.30 -0.75 4.35 4.02 1xhhA6 LEU 18 HB2 0.06 -0.02 0.11 -0.04 1.64 1.75 1xhhA6 LEU 18 HB3 0.05 -0.03 0.14 -0.04 1.64 1.75 1xhhA6 LEU 18 HG 0.09 -0.06 -0.38 -0.04 1.64 1.25 1xhhA6 LEU 18 HD13 0.08 0.01 -0.07 -0.04 0.93 0.90 1xhhA6 LEU 18 HD23 0.06 0.02 0.03 -0.04 0.89 0.96 1xhhA6 LYS 19 H 0.04 0.04 0.16 -0.55 8.42 8.10 1xhhA6 LYS 19 HA 0.02 0.24 0.82 -0.75 4.32 4.65 1xhhA6 LYS 19 HB2 0.02 -0.12 0.03 -0.04 1.87 1.76 1xhhA6 LYS 19 HB3 0.02 0.03 0.09 -0.04 1.79 1.89 1xhhA6 LYS 19 HG2 0.01 0.23 0.15 -0.04 1.46 1.82 1xhhA6 LYS 19 HG3 0.01 -0.02 0.20 -0.04 1.46 1.61 1xhhA6 LYS 19 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1xhhA6 LYS 19 HD3 0.02 0.04 -0.00 -0.04 1.68 1.70 1xhhA6 LYS 19 HE2 0.02 -0.09 -0.10 -0.04 2.99 2.79 1xhhA6 LYS 19 HE3 0.02 0.19 -0.05 -0.04 2.99 3.10 1xhhA6 GLY 20 H 0.04 -0.05 0.09 -0.55 8.43 7.96 1xhhA6 GLY 20 HA2 0.01 0.22 0.83 -0.51 4.01 4.56 1xhhA6 GLY 20 HA3 0.02 -0.06 0.28 -0.51 4.01 3.75 1xhhA6 VAL 21 H 0.05 0.12 0.12 -0.55 8.24 7.98 1xhhA6 VAL 21 HA 0.05 0.08 0.50 -0.75 4.13 4.01 1xhhA6 VAL 21 HB 0.11 -0.14 0.15 -0.04 2.12 2.20 1xhhA6 VAL 21 HG13 0.18 0.02 -0.02 -0.04 0.97 1.11 1xhhA6 VAL 21 HG23 0.10 0.00 -0.01 -0.04 0.95 1.01 1xhhA6 SER 22 H 0.05 0.15 0.03 -0.55 8.46 8.14 1xhhA6 SER 22 HA -0.00 -0.08 0.43 -0.75 4.49 4.08 1xhhA6 SER 22 HB2 -0.05 0.23 -0.24 -0.04 3.95 3.84 1xhhA6 SER 22 HB3 -0.17 0.00 -0.03 -0.04 3.93 3.69 1xhhA6 HIS 23 H 0.08 0.23 -0.05 -0.55 8.41 8.13 1xhhA6 HIS 23 HA -0.03 0.15 0.70 -0.75 4.63 4.70 1xhhA6 HIS 23 HB2 -0.06 -0.00 -0.02 -0.04 3.26 3.14 1xhhA6 HIS 23 HB3 -0.05 0.09 0.03 -0.04 3.20 3.22 1xhhA6 HIS 23 HD2 -0.11 -0.01 0.07 -0.04 6.97 6.87 1xhhA6 HIS 23 HE1 -0.20 -0.06 -0.01 -0.04 7.75 7.44 1xhhA6 PRO 24 HA 0.06 0.06 0.39 -0.51 4.44 4.45 1xhhA6 PRO 24 HB2 0.06 0.15 -0.04 -0.04 2.28 2.41 1xhhA6 PRO 24 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 1xhhA6 PRO 24 HG2 0.07 0.05 0.04 -0.04 2.03 2.16 1xhhA6 PRO 24 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 1xhhA6 PRO 24 HD2 0.17 0.10 0.21 -0.04 3.68 4.12 1xhhA6 PRO 24 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 1xhhA6 LEU 25 H 0.06 0.20 -0.18 -0.55 8.37 7.91 1xhhA6 LEU 25 HA 0.10 0.15 0.22 -0.75 4.35 4.06 1xhhA6 LEU 25 HB2 0.05 -0.10 -0.17 -0.04 1.64 1.38 1xhhA6 LEU 25 HB3 0.04 0.00 0.02 -0.04 1.64 1.66 1xhhA6 LEU 25 HG 0.06 0.30 -0.14 -0.04 1.64 1.82 1xhhA6 LEU 25 HD13 0.03 -0.05 0.08 -0.04 0.93 0.96 1xhhA6 LEU 25 HD23 0.04 0.03 -0.03 -0.04 0.89 0.89 1xhhA6 ASN 26 H 0.05 0.14 0.07 -0.55 8.53 8.23 1xhhA6 ASN 26 HA 0.03 -0.01 0.30 -0.75 4.76 4.34 1xhhA6 ASN 26 HB2 0.03 -0.06 -0.07 -0.04 2.88 2.74 1xhhA6 ASN 26 HB3 0.05 0.17 -0.11 -0.04 2.79 2.86 1xhhA6 ASN 26 HD21 0.02 -0.03 0.05 -0.04 7.03 7.03 1xhhA6 ASN 26 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 1xhhA6 SER 27 H 0.12 0.02 -0.52 -0.55 8.46 7.53 1xhhA6 SER 27 HA 0.17 0.15 0.87 -0.75 4.49 4.92 1xhhA6 SER 27 HB2 0.37 0.06 0.03 -0.04 3.95 4.36 1xhhA6 SER 27 HB3 0.39 -0.08 -0.05 -0.04 3.93 4.14 1xhhA6 VAL 28 H 0.12 0.25 0.03 -0.55 8.24 8.09 1xhhA6 VAL 28 HA -0.24 0.12 0.98 -0.75 4.13 4.23 1xhhA6 VAL 28 HB -0.08 0.03 -0.02 -0.04 2.12 2.01 1xhhA6 VAL 28 HG13 -0.09 -0.03 -0.06 -0.04 0.97 0.75 1xhhA6 VAL 28 HG23 0.02 0.01 0.07 -0.04 0.95 1.00 1xhhA6 TRP 29 H -0.70 0.52 0.27 -0.55 7.97 7.52 1xhhA6 TRP 29 HA -0.04 0.11 0.83 -0.75 4.62 4.77 1xhhA6 TRP 29 HB2 -0.06 -0.04 0.00 -0.04 3.23 3.09 1xhhA6 TRP 29 HB3 -0.07 0.04 -0.21 -0.04 3.23 2.95 1xhhA6 TRP 29 HD1 -0.06 -0.07 -0.15 -0.04 7.22 6.90 1xhhA6 TRP 29 HE1 -0.05 -0.06 0.03 -0.04 10.20 10.07 1xhhA6 TRP 29 HE3 -0.07 -0.13 -0.53 -0.04 7.59 6.83 1xhhA6 TRP 29 HZ2 -0.02 -0.06 -0.05 -0.04 7.44 7.27 1xhhA6 TRP 29 HZ3 -0.03 0.10 -0.02 -0.04 7.13 7.14 1xhhA6 TRP 29 HH2 0.01 0.06 -0.07 -0.04 7.19 7.15 1xhhA6 LYS 30 H 0.07 0.24 0.16 -0.55 8.42 8.34 1xhhA6 LYS 30 HA -0.04 0.10 1.07 -0.75 4.32 4.69 1xhhA6 LYS 30 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 1xhhA6 LYS 30 HB3 -0.07 0.04 0.08 -0.04 1.79 1.80 1xhhA6 LYS 30 HG2 -0.24 -0.03 -0.14 -0.04 1.46 1.00 1xhhA6 LYS 30 HG3 -0.17 -0.10 -0.58 -0.04 1.46 0.56 1xhhA6 LYS 30 HD2 -0.09 0.03 -0.09 -0.04 1.69 1.50 1xhhA6 LYS 30 HD3 -0.15 -0.01 -0.20 -0.04 1.68 1.27 1xhhA6 LYS 30 HE2 -0.10 -0.03 -0.15 -0.04 2.99 2.68 1xhhA6 LYS 30 HE3 -0.06 0.02 -0.08 -0.04 2.99 2.83 1xhhA6 THR 31 H 0.03 0.53 0.33 -0.55 8.28 8.63 1xhhA6 THR 31 HA 0.03 0.16 0.53 -0.75 4.39 4.35 1xhhA6 THR 31 HB 0.01 0.05 0.27 -0.04 4.32 4.60 1xhhA6 THR 31 HG23 0.05 0.07 0.18 -0.04 1.22 1.48 1xhhA6 LYS 32 H 0.00 0.13 0.19 -0.55 8.42 8.18 1xhhA6 LYS 32 HA -0.00 0.19 0.54 -0.75 4.32 4.30 1xhhA6 LYS 32 HB2 -0.00 0.02 0.12 -0.04 1.87 1.96 1xhhA6 LYS 32 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 1xhhA6 LYS 32 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.36 1xhhA6 LYS 32 HG3 -0.00 0.03 0.10 -0.04 1.46 1.54 1xhhA6 LYS 32 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1xhhA6 LYS 32 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1xhhA6 LYS 32 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1xhhA6 LYS 32 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1xhhA6 ASP 33 H -0.01 -0.18 -0.04 -0.55 8.40 7.63 1xhhA6 ASP 33 HA -0.01 0.15 0.26 -0.75 4.63 4.28 1xhhA6 ASP 33 HB2 -0.00 0.03 0.13 -0.04 2.71 2.82 1xhhA6 ASP 33 HB3 -0.00 0.18 -0.24 -0.04 2.70 2.59 1xhhA6 CYS 34 H -0.01 -0.14 0.03 -0.55 8.50 7.83 1xhhA6 CYS 34 HA -0.02 0.24 0.86 -0.75 4.58 4.91 1xhhA6 CYS 34 HB2 -0.01 -0.09 0.23 -0.04 2.97 3.06 1xhhA6 CYS 34 HB3 -0.04 0.05 0.09 -0.04 2.97 3.03 1xhhA6 GLU 35 H -0.00 0.01 0.19 -0.55 8.60 8.24 1xhhA6 GLU 35 HA -0.02 0.31 0.73 -0.75 4.29 4.55 1xhhA6 GLU 35 HB2 -0.05 0.07 -0.07 -0.04 2.09 2.00 1xhhA6 GLU 35 HB3 0.01 -0.11 -0.05 -0.04 1.99 1.79 1xhhA6 GLU 35 HG2 0.01 -0.09 -0.33 -0.04 2.34 1.89 1xhhA6 GLU 35 HG3 -0.04 0.21 -0.05 -0.04 2.34 2.43 1xhhA6 GLU 36 H -0.06 0.59 0.23 -0.55 8.60 8.82 1xhhA6 GLU 36 HA -0.12 0.10 1.07 -0.75 4.29 4.58 1xhhA6 GLU 36 HB2 -0.10 -0.04 0.20 -0.04 2.09 2.11 1xhhA6 GLU 36 HB3 -0.11 0.04 0.02 -0.04 1.99 1.90 1xhhA6 GLU 36 HG2 -0.05 0.06 -0.25 -0.04 2.34 2.06 1xhhA6 GLU 36 HG3 -0.05 -0.03 -0.20 -0.04 2.34 2.03 1xhhA6 CYS 37 H -0.37 0.38 0.30 -0.55 8.50 8.26 1xhhA6 CYS 37 HA -0.33 0.31 1.24 -0.75 4.58 5.04 1xhhA6 CYS 37 HB2 -0.33 -0.01 0.19 -0.04 2.97 2.78 1xhhA6 CYS 37 HB3 -0.59 0.05 0.04 -0.04 2.97 2.42 1xhhA6 THR 38 H -0.37 0.80 0.46 -0.55 8.28 8.62 1xhhA6 THR 38 HA -0.59 0.13 0.98 -0.75 4.39 4.15 1xhhA6 THR 38 HB -0.20 -0.03 0.04 -0.04 4.32 4.09 1xhhA6 THR 38 HG23 -0.24 0.03 -0.28 -0.04 1.22 0.69 1xhhA6 CYS 39 H -0.19 0.16 0.08 -0.55 8.50 7.99 1xhhA6 CYS 39 HA -0.06 0.16 1.04 -0.75 4.58 4.96 1xhhA6 CYS 39 HB2 0.01 -0.16 0.13 -0.04 2.97 2.92 1xhhA6 CYS 39 HB3 0.05 0.03 0.04 -0.04 2.97 3.04 1xhhA6 GLY 40 H -0.04 0.29 0.44 -0.55 8.43 8.58 1xhhA6 GLY 40 HA2 -0.04 0.02 0.57 -0.51 4.01 4.05 1xhhA6 GLY 40 HA3 -0.04 -0.04 0.42 -0.51 4.01 3.84 1xhhA6 GLN 41 H -0.02 0.16 0.23 -0.55 8.47 8.29 1xhhA6 GLN 41 HA 0.01 0.08 0.41 -0.75 4.36 4.10 1xhhA6 GLN 41 HB2 -0.01 0.00 0.19 -0.04 2.15 2.30 1xhhA6 GLN 41 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1xhhA6 GLN 41 HG2 0.00 0.01 0.07 -0.04 2.40 2.44 1xhhA6 GLN 41 HG3 0.01 0.03 0.21 -0.04 2.39 2.59 1xhhA6 GLN 41 HE21 0.00 0.02 0.06 -0.04 6.97 7.01 1xhhA6 GLN 41 HE22 0.01 -0.01 0.05 -0.04 7.69 7.70 1xhhA6 ASP 42 H -0.01 -0.20 -0.70 -0.55 8.40 6.95 1xhhA6 ASP 42 HA 0.01 0.22 0.86 -0.75 4.63 4.98 1xhhA6 ASP 42 HB2 0.00 0.03 0.04 -0.04 2.71 2.74 1xhhA6 ASP 42 HB3 -0.01 0.02 -0.08 -0.04 2.70 2.60 1xhhA6 ALA 43 H 0.00 -0.08 -0.00 -0.55 8.40 7.77 1xhhA6 ALA 43 HA 0.07 -0.03 0.64 -0.75 4.34 4.27 1xhhA6 ALA 43 HB3 0.11 0.03 -0.18 -0.04 1.41 1.32 1xhhA6 ILE 44 H 0.12 0.48 0.19 -0.55 8.25 8.49 1xhhA6 ILE 44 HA -0.01 -0.04 1.15 -0.75 4.18 4.53 1xhhA6 ILE 44 HB 0.07 0.00 0.16 -0.04 1.89 2.08 1xhhA6 ILE 44 HG12 0.06 0.02 -0.12 -0.04 1.49 1.41 1xhhA6 ILE 44 HG13 0.07 -0.06 -0.10 -0.04 1.21 1.08 1xhhA6 ILE 44 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 1xhhA6 ILE 44 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.82 1xhhA6 SER 45 H -0.09 0.38 0.26 -0.55 8.46 8.47 1xhhA6 SER 45 HA 0.00 0.15 0.96 -0.75 4.49 4.85 1xhhA6 SER 45 HB2 -0.05 0.03 -0.01 -0.04 3.95 3.88 1xhhA6 SER 45 HB3 -0.08 -0.07 0.01 -0.04 3.93 3.75 1xhhA6 CYS 46 H -0.29 0.45 0.24 -0.55 8.50 8.35 1xhhA6 CYS 46 HA -0.22 0.26 0.98 -0.75 4.58 4.84 1xhhA6 CYS 46 HB2 -0.37 0.05 0.10 -0.04 2.97 2.70 1xhhA6 CYS 46 HB3 -0.21 -0.03 -0.03 -0.04 2.97 2.66 1xhhA6 CYS 47 H -0.16 0.45 0.21 -0.55 8.50 8.46 1xhhA6 CYS 47 HA -0.12 0.18 1.04 -0.75 4.58 4.92 1xhhA6 CYS 47 HB2 -0.06 -0.08 0.08 -0.04 2.97 2.88 1xhhA6 CYS 47 HB3 -0.03 0.11 0.01 -0.04 2.97 3.02 1xhhA6 ASN 48 H 0.08 0.30 0.16 -0.55 8.53 8.53 1xhhA6 ASN 48 HA 0.02 0.10 1.00 -0.75 4.76 5.12 1xhhA6 ASN 48 HB2 0.17 0.02 0.04 -0.04 2.88 3.07 1xhhA6 ASN 48 HB3 0.15 -0.07 -0.02 -0.04 2.79 2.82 1xhhA6 ASN 48 HD21 0.45 -0.07 0.05 -0.04 7.03 7.42 1xhhA6 ASN 48 HD22 0.30 0.09 0.07 -0.04 7.74 8.16 1xhhA6 THR 49 H 0.04 0.22 0.29 -0.55 8.28 8.28 1xhhA6 THR 49 HA 0.07 0.21 0.85 -0.75 4.39 4.77 1xhhA6 THR 49 HB 0.02 0.08 -0.06 -0.04 4.32 4.32 1xhhA6 THR 49 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1xhhA6 ALA 50 H 0.06 -0.09 0.22 -0.55 8.40 8.04 1xhhA6 ALA 50 HA 0.05 0.04 0.44 -0.75 4.34 4.11 1xhhA6 ALA 50 HB3 0.05 -0.01 0.05 -0.04 1.41 1.47 1xhhA6 ALA 51 H 0.08 0.00 0.09 -0.55 8.40 8.02 1xhhA6 ALA 51 HA 0.09 0.06 0.33 -0.75 4.34 4.06 1xhhA6 ALA 51 HB3 0.12 -0.04 -0.19 -0.04 1.41 1.26 1xhhA6 ILE 52 H 0.07 0.55 0.30 -0.55 8.25 8.62 1xhhA6 ILE 52 HA -0.36 0.22 0.89 -0.75 4.18 4.17 1xhhA6 ILE 52 HB 0.00 0.07 -0.00 -0.04 1.89 1.92 1xhhA6 ILE 52 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 1xhhA6 ILE 52 HG13 -0.11 0.12 -0.12 -0.04 1.21 1.06 1xhhA6 ILE 52 HG23 0.01 0.02 0.08 -0.04 0.93 1.00 1xhhA6 ILE 52 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 1xhhA6 PRO 53 HA 0.06 -0.02 0.39 -0.51 4.44 4.36 1xhhA6 PRO 53 HB2 -0.04 0.03 -0.03 -0.04 2.28 2.19 1xhhA6 PRO 53 HB3 0.03 -0.00 -0.01 -0.04 2.02 1.99 1xhhA6 PRO 53 HG2 -0.23 0.03 0.03 -0.04 2.03 1.82 1xhhA6 PRO 53 HG3 -0.35 -0.01 -0.04 -0.04 2.03 1.59 1xhhA6 PRO 53 HD2 -0.63 0.14 0.18 -0.04 3.68 3.33 1xhhA6 PRO 53 HD3 -1.76 0.20 0.08 -0.04 3.65 2.14 1xhhA6 THR 54 H -0.14 0.50 0.44 -0.55 8.28 8.52 1xhhA6 THR 54 HA -0.01 0.19 0.88 -0.75 4.39 4.70 1xhhA6 THR 54 HB -0.03 -0.09 0.12 -0.04 4.32 4.27 1xhhA6 THR 54 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.04 1xhhA6 GLY 55 H -0.04 0.19 0.10 -0.55 8.43 8.14 1xhhA6 GLY 55 HA2 -0.05 0.03 0.26 -0.51 4.01 3.74 1xhhA6 GLY 55 HA3 -0.07 0.03 0.29 -0.51 4.01 3.76 1xhhA6 TYR 56 H 0.05 -0.07 -1.22 -0.55 8.29 6.49 1xhhA6 TYR 56 HA -0.08 0.12 0.52 -0.75 4.56 4.37 1xhhA6 TYR 56 HB2 -0.08 -0.01 -0.08 -0.04 3.06 2.85 1xhhA6 TYR 56 HB3 -0.06 -0.01 -0.13 -0.04 2.98 2.74 1xhhA6 TYR 56 HD2 -0.03 0.11 -0.11 -0.04 7.15 7.08 1xhhA6 TYR 56 HE2 -0.01 -0.03 -0.17 -0.04 6.85 6.60 1xhhA6 ASP 57 H 0.02 0.23 0.05 -0.55 8.40 8.15 1xhhA6 ASP 57 HA -0.25 0.06 0.40 -0.75 4.63 4.08 1xhhA6 ASP 57 HB2 -0.11 -0.01 -0.01 -0.04 2.71 2.54 1xhhA6 ASP 57 HB3 -0.08 0.06 0.04 -0.04 2.70 2.67 1xhhA6 THR 58 H -0.46 0.24 0.13 -0.55 8.28 7.64 1xhhA6 THR 58 HA -0.65 0.03 0.35 -0.75 4.39 3.37 1xhhA6 THR 58 HB -0.15 0.03 0.12 -0.04 4.32 4.27 1xhhA6 THR 58 HG23 -0.40 0.02 0.03 -0.04 1.22 0.84 1xhhA6 ASN 59 H -0.12 0.70 0.10 -0.55 8.53 8.66 1xhhA6 ASN 59 HA -0.05 0.12 0.53 -0.75 4.76 4.60 1xhhA6 ASN 59 HB2 0.00 -0.04 0.11 -0.04 2.88 2.91 1xhhA6 ASN 59 HB3 -0.01 0.01 0.00 -0.04 2.79 2.75 1xhhA6 ASN 59 HD21 -0.06 0.06 -0.11 -0.04 7.03 6.88 1xhhA6 ASN 59 HD22 -0.06 -0.01 -0.11 -0.04 7.74 7.51 1xhhA6 LYS 60 H 0.05 0.06 -0.03 -0.55 8.42 7.95 1xhhA6 LYS 60 HA 0.03 0.14 0.41 -0.75 4.32 4.14 1xhhA6 LYS 60 HB2 0.02 0.13 -0.34 -0.04 1.87 1.63 1xhhA6 LYS 60 HB3 0.03 -0.05 0.13 -0.04 1.79 1.85 1xhhA6 LYS 60 HG2 0.03 -0.12 0.09 -0.04 1.46 1.42 1xhhA6 LYS 60 HG3 0.02 0.10 0.13 -0.04 1.46 1.66 1xhhA6 LYS 60 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 1xhhA6 LYS 60 HD3 0.02 -0.08 0.05 -0.04 1.68 1.63 1xhhA6 LYS 60 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1xhhA6 LYS 60 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1xhhA6 CYS 61 H 0.13 0.27 0.10 -0.55 8.50 8.45 1xhhA6 CYS 61 HA 0.08 -0.06 0.69 -0.75 4.58 4.54 1xhhA6 CYS 61 HB2 0.09 0.09 0.03 -0.04 2.97 3.14 1xhhA6 CYS 61 HB3 0.08 0.06 0.03 -0.04 2.97 3.09 1xhhA6 GLN 62 H 0.04 0.64 0.31 -0.55 8.47 8.92 1xhhA6 GLN 62 HA 0.14 0.19 0.82 -0.75 4.36 4.76 1xhhA6 GLN 62 HB2 0.05 -0.05 -0.06 -0.04 2.15 2.05 1xhhA6 GLN 62 HB3 0.06 0.02 0.13 -0.04 2.02 2.19 1xhhA6 GLN 62 HG2 0.07 0.20 -0.24 -0.04 2.40 2.38 1xhhA6 GLN 62 HG3 0.06 -0.14 -0.39 -0.04 2.39 1.88 1xhhA6 GLN 62 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 1xhhA6 GLN 62 HE22 0.03 0.05 0.01 -0.04 7.69 7.75 1xhhA6 LYS 63 H 0.07 0.18 0.18 -0.55 8.42 8.30 1xhhA6 LYS 63 HA 0.01 0.21 0.99 -0.75 4.32 4.78 1xhhA6 LYS 63 HB2 0.18 0.02 0.00 -0.04 1.87 2.03 1xhhA6 LYS 63 HB3 0.00 0.01 -0.02 -0.04 1.79 1.75 1xhhA6 LYS 63 HG2 0.08 -0.08 0.17 -0.04 1.46 1.60 1xhhA6 LYS 63 HG3 0.19 -0.00 0.01 -0.04 1.46 1.62 1xhhA6 LYS 63 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1xhhA6 LYS 63 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1xhhA6 LYS 63 HE2 0.07 -0.01 0.00 -0.04 2.99 3.02 1xhhA6 LYS 63 HE3 -0.00 0.05 0.01 -0.04 2.99 3.00 1xhhA6 ILE 64 H 0.18 0.78 0.40 -0.55 8.25 9.06 1xhhA6 ILE 64 HA 0.11 0.14 0.84 -0.75 4.18 4.53 1xhhA6 ILE 64 HB 0.07 -0.04 -0.24 -0.04 1.89 1.64 1xhhA6 ILE 64 HG12 0.05 -0.02 -0.14 -0.04 1.49 1.34 1xhhA6 ILE 64 HG13 0.05 0.00 -0.07 -0.04 1.21 1.15 1xhhA6 ILE 64 HG23 0.03 0.03 -0.13 -0.04 0.93 0.82 1xhhA6 ILE 64 HD13 0.10 0.02 -0.03 -0.04 0.88 0.93 1xhhA6 LEU 65 H -0.06 0.18 0.08 -0.55 8.37 8.03 1xhhA6 LEU 65 HA -0.52 0.25 1.01 -0.75 4.35 4.33 1xhhA6 LEU 65 HB2 -0.72 0.02 0.02 -0.04 1.64 0.92 1xhhA6 LEU 65 HB3 -0.20 -0.06 0.11 -0.04 1.64 1.45 1xhhA6 LEU 65 HG -0.64 0.12 -0.12 -0.04 1.64 0.95 1xhhA6 LEU 65 HD13 -0.23 0.03 0.01 -0.04 0.93 0.70 1xhhA6 LEU 65 HD23 -0.14 0.00 -0.37 -0.04 0.89 0.35 1xhhA6 ASN 66 H -0.13 0.48 0.21 -0.55 8.53 8.54 1xhhA6 ASN 66 HA -0.04 0.08 0.55 -0.75 4.76 4.59 1xhhA6 ASN 66 HB2 -0.04 0.10 -0.02 -0.04 2.88 2.88 1xhhA6 ASN 66 HB3 -0.06 -0.05 -0.01 -0.04 2.79 2.62 1xhhA6 ASN 66 HD21 -0.04 0.05 -0.01 -0.04 7.03 6.98 1xhhA6 ASN 66 HD22 -0.03 0.07 -0.04 -0.04 7.74 7.70 1xhhA6 LYS 67 H -0.03 0.21 0.22 -0.55 8.42 8.27 1xhhA6 LYS 67 HA -0.02 0.13 0.75 -0.75 4.32 4.42 1xhhA6 LYS 67 HB2 0.05 0.03 0.00 -0.04 1.87 1.91 1xhhA6 LYS 67 HB3 0.08 0.04 0.09 -0.04 1.79 1.96 1xhhA6 LYS 67 HG2 -0.06 -0.20 0.20 -0.04 1.46 1.36 1xhhA6 LYS 67 HG3 0.01 0.08 0.01 -0.04 1.46 1.52 1xhhA6 LYS 67 HD2 0.36 0.06 0.03 -0.04 1.69 2.10 1xhhA6 LYS 67 HD3 0.07 0.07 0.11 -0.04 1.68 1.89 1xhhA6 LYS 67 HE2 0.09 0.06 0.03 -0.04 2.99 3.14 1xhhA6 LYS 67 HE3 -0.05 -0.11 0.11 -0.04 2.99 2.90 1xhhA6 LYS 68 H -0.05 0.08 0.06 -0.55 8.42 7.95 1xhhA6 LYS 68 HA -0.04 0.10 0.36 -0.75 4.32 3.99 1xhhA6 LYS 68 HB2 -0.06 -0.07 0.08 -0.04 1.87 1.78 1xhhA6 LYS 68 HB3 -0.04 0.08 -0.05 -0.04 1.79 1.74 1xhhA6 LYS 68 HG2 -0.07 0.05 0.02 -0.04 1.46 1.43 1xhhA6 LYS 68 HG3 -0.06 0.05 0.07 -0.04 1.46 1.47 1xhhA6 LYS 68 HD2 -0.09 -0.12 -0.00 -0.04 1.69 1.44 1xhhA6 LYS 68 HD3 -0.13 0.00 0.04 -0.04 1.68 1.55 1xhhA6 LYS 68 HE2 -0.09 0.02 -0.01 -0.04 2.99 2.86 1xhhA6 LYS 68 HE3 -0.21 0.02 -0.01 -0.04 2.99 2.74 1xhhA6 THR 69 H -0.05 -0.11 -0.83 -0.55 8.28 6.74 1xhhA6 THR 69 HA -0.04 0.23 0.73 -0.75 4.39 4.56 1xhhA6 THR 69 HB -0.05 0.04 -0.03 -0.04 4.32 4.24 1xhhA6 THR 69 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.94 1xhhA6 CYS 70 H -0.05 -0.04 -0.31 -0.55 8.50 7.55 1xhhA6 CYS 70 HA -0.06 -0.00 0.46 -0.75 4.58 4.22 1xhhA6 CYS 70 HB2 -0.05 0.14 -0.20 -0.04 2.97 2.82 1xhhA6 CYS 70 HB3 -0.05 -0.04 0.19 -0.04 2.97 3.03 1xhhA6 THR 71 H -0.11 0.43 0.10 -0.55 8.28 8.15 1xhhA6 THR 71 HA -0.15 0.13 0.65 -0.75 4.39 4.26 1xhhA6 THR 71 HB -0.15 0.19 -0.12 -0.04 4.32 4.20 1xhhA6 THR 71 HG23 -0.07 -0.06 -0.32 -0.04 1.22 0.72 1xhhA6 TYR 72 H -0.16 0.18 0.13 -0.55 8.29 7.89 1xhhA6 TYR 72 HA 0.00 0.20 1.00 -0.75 4.56 5.01 1xhhA6 TYR 72 HB2 -0.13 -0.05 -0.01 -0.04 3.06 2.83 1xhhA6 TYR 72 HB3 0.19 -0.02 -0.11 -0.04 2.98 2.99 1xhhA6 TYR 72 HD2 0.04 -0.03 -0.15 -0.04 7.15 6.97 1xhhA6 TYR 72 HE2 0.07 0.07 -0.18 -0.04 6.85 6.77 1xhhA6 THR 73 H 0.20 0.74 0.39 -0.55 8.28 9.06 1xhhA6 THR 73 HA 0.18 0.14 0.79 -0.75 4.39 4.75 1xhhA6 THR 73 HB 0.07 0.04 0.01 -0.04 4.32 4.40 1xhhA6 THR 73 HG23 0.02 0.04 -0.39 -0.04 1.22 0.86 1xhhA6 VAL 74 H 0.04 0.20 0.11 -0.55 8.24 8.04 1xhhA6 VAL 74 HA -0.08 0.28 1.12 -0.75 4.13 4.70 1xhhA6 VAL 74 HB -0.17 -0.06 0.05 -0.04 2.12 1.90 1xhhA6 VAL 74 HG13 -0.74 0.02 -0.11 -0.04 0.97 0.10 1xhhA6 VAL 74 HG23 -0.21 0.00 -0.16 -0.04 0.95 0.55 1xhhA6 VAL 75 H -0.01 0.28 0.17 -0.55 8.24 8.13 1xhhA6 VAL 75 HA 0.01 0.28 0.81 -0.75 4.13 4.47 1xhhA6 VAL 75 HB 0.02 0.06 0.00 -0.04 2.12 2.16 1xhhA6 VAL 75 HG13 0.02 0.00 -0.25 -0.04 0.97 0.70 1xhhA6 VAL 75 HG23 0.03 -0.03 -0.17 -0.04 0.95 0.74 1xhhA6 GLU 76 H 0.02 0.40 0.09 -0.55 8.60 8.57 1xhhA6 GLU 76 HA 0.04 0.11 0.99 -0.75 4.29 4.67 1xhhA6 GLU 76 HB2 0.02 0.27 0.12 -0.04 2.09 2.46 1xhhA6 GLU 76 HB3 0.03 -0.11 0.00 -0.04 1.99 1.88 1xhhA6 GLU 76 HG2 0.05 0.06 -0.03 -0.04 2.34 2.38 1xhhA6 GLU 76 HG3 0.03 -0.03 -0.32 -0.04 2.34 1.97 1xhhA6 LYS 77 H 0.04 0.26 0.09 -0.55 8.42 8.25 1xhhA6 LYS 77 HA 0.03 0.03 0.36 -0.75 4.32 3.98 1xhhA6 LYS 77 HB2 0.02 -0.00 0.07 -0.04 1.87 1.92 1xhhA6 LYS 77 HB3 0.02 0.06 -0.02 -0.04 1.79 1.82 1xhhA6 LYS 77 HG2 0.04 -0.08 -0.08 -0.04 1.46 1.30 1xhhA6 LYS 77 HG3 0.04 0.05 -0.07 -0.04 1.46 1.43 1xhhA6 LYS 77 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 1xhhA6 LYS 77 HD3 0.03 0.03 -0.08 -0.04 1.68 1.62 1xhhA6 LYS 77 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1xhhA6 LYS 77 HE3 0.02 0.02 -0.06 -0.04 2.99 2.94 1xhhA6 LYS 78 H 0.02 0.11 -0.07 -0.55 8.42 7.93 1xhhA6 LYS 78 HA 0.01 0.13 0.45 -0.75 4.32 4.16 1xhhA6 LYS 78 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 1xhhA6 LYS 78 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 1xhhA6 LYS 78 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.36 1xhhA6 LYS 78 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1xhhA6 LYS 78 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1xhhA6 LYS 78 HD3 0.01 0.04 0.05 -0.04 1.68 1.74 1xhhA6 LYS 78 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1xhhA6 LYS 78 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1xhhA6 ASP 79 H 0.02 0.09 -1.22 -0.55 8.40 6.74 1xhhA6 ASP 79 HA 0.01 0.15 0.52 -0.75 4.63 4.56 1xhhA6 ASP 79 HB2 0.01 0.12 -0.31 -0.04 2.71 2.49 1xhhA6 ASP 79 HB3 0.01 -0.02 0.13 -0.04 2.70 2.79 1xhhA6 PRO 80 HA 0.02 -0.03 0.36 -0.51 4.44 4.28 1xhhA6 PRO 80 HB2 0.00 0.01 0.04 -0.04 2.28 2.30 1xhhA6 PRO 80 HB3 0.01 -0.12 -0.20 -0.04 2.02 1.67 1xhhA6 PRO 80 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1xhhA6 PRO 80 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 1xhhA6 PRO 80 HD2 0.01 0.06 0.07 -0.04 3.68 3.77 1xhhA6 PRO 80 HD3 0.01 0.28 -0.07 -0.04 3.65 3.83 1xhhA6 GLY 81 H 0.01 -0.06 -1.06 -0.55 8.43 6.77 1xhhA6 GLY 81 HA2 0.01 0.18 0.78 -0.51 4.01 4.46 1xhhA6 GLY 81 HA3 0.00 -0.02 0.21 -0.51 4.01 3.70 1xhhA6 LYS 82 H 0.01 0.17 0.04 -0.55 8.42 8.09 1xhhA6 LYS 82 HA 0.01 0.09 0.76 -0.75 4.32 4.43 1xhhA6 LYS 82 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 1xhhA6 LYS 82 HB3 0.01 0.08 -0.02 -0.04 1.79 1.83 1xhhA6 LYS 82 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 1xhhA6 LYS 82 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.27 1xhhA6 LYS 82 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1xhhA6 LYS 82 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1xhhA6 LYS 82 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xhhA6 LYS 82 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1xhhA6 THR 83 H 0.02 0.10 0.17 -0.55 8.28 8.01 1xhhA6 THR 83 HA 0.01 0.19 0.66 -0.75 4.39 4.50 1xhhA6 THR 83 HB 0.02 0.01 0.13 -0.04 4.32 4.44 1xhhA6 THR 83 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 1xhhA6 CYS 84 H -0.01 0.38 0.05 -0.55 8.50 8.37 1xhhA6 CYS 84 HA 0.04 0.09 0.42 -0.75 4.58 4.38 1xhhA6 CYS 84 HB2 0.01 0.03 -0.13 -0.04 2.97 2.83 1xhhA6 CYS 84 HB3 0.03 0.09 -0.08 -0.04 2.97 2.97 1xhhA6 ASP 85 H 0.10 0.05 0.11 -0.55 8.40 8.12 1xhhA6 ASP 85 HA 0.03 0.09 0.52 -0.75 4.63 4.52 1xhhA6 ASP 85 HB2 0.09 -0.06 0.17 -0.04 2.71 2.86 1xhhA6 ASP 85 HB3 0.03 0.08 0.06 -0.04 2.70 2.83 1xhhA6 VAL 86 H -0.01 0.19 0.21 -0.55 8.24 8.08 1xhhA6 VAL 86 HA -0.04 0.15 0.79 -0.75 4.13 4.28 1xhhA6 VAL 86 HB -0.09 0.03 -0.06 -0.04 2.12 1.96 1xhhA6 VAL 86 HG13 -0.24 -0.03 -0.01 -0.04 0.97 0.64 1xhhA6 VAL 86 HG23 -0.01 0.06 -0.26 -0.04 0.95 0.69 1xhhA6 THR 87 H -0.29 0.03 0.11 -0.55 8.28 7.58 1xhhA6 THR 87 HA -0.16 0.16 0.81 -0.75 4.39 4.44 1xhhA6 THR 87 HB -0.15 0.02 0.00 -0.04 4.32 4.15 1xhhA6 THR 87 HG23 -0.11 -0.02 -0.05 -0.04 1.22 1.01 1xhhA6 GLY 88 H -0.52 0.16 0.20 -0.55 8.43 7.72 1xhhA6 GLY 88 HA2 -1.38 0.02 0.35 -0.51 4.01 2.50 1xhhA6 GLY 88 HA3 -0.41 0.15 0.43 -0.51 4.01 3.67 1xhhA6 TRP 89 H 0.04 0.16 0.15 -0.55 7.97 7.77 1xhhA6 TRP 89 HA -0.04 0.16 0.90 -0.75 4.62 4.89 1xhhA6 TRP 89 HB2 0.01 -0.00 -0.11 -0.04 3.23 3.09 1xhhA6 TRP 89 HB3 -0.03 0.02 -0.26 -0.04 3.23 2.92 1xhhA6 TRP 89 HD1 -0.05 0.02 -0.20 -0.04 7.22 6.95 1xhhA6 TRP 89 HE1 0.03 0.09 -0.10 -0.04 10.20 10.18 1xhhA6 TRP 89 HE3 0.02 0.01 0.07 -0.04 7.59 7.64 1xhhA6 TRP 89 HZ2 0.02 0.04 -0.04 -0.04 7.44 7.42 1xhhA6 TRP 89 HZ3 0.01 0.04 0.02 -0.04 7.13 7.16 1xhhA6 TRP 89 HH2 0.01 0.04 -0.03 -0.04 7.19 7.17 1xhhA6 VAL 90 H 0.17 0.42 0.18 -0.55 8.24 8.46 1xhhA6 VAL 90 HA 0.11 0.12 0.86 -0.75 4.13 4.47 1xhhA6 VAL 90 HB 0.04 0.04 0.09 -0.04 2.12 2.25 1xhhA6 VAL 90 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 1xhhA6 VAL 90 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.67 1xhhA6 LEU 91 H 0.08 0.13 0.05 -0.55 8.37 8.09 1xhhA6 LEU 91 HA 0.07 0.07 0.26 -0.75 4.35 3.99 1xhhA6 LEU 91 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 1xhhA6 LEU 91 HB3 0.04 0.01 0.10 -0.04 1.64 1.75 1xhhA6 LEU 91 HG 0.04 0.05 0.05 -0.04 1.64 1.74 1xhhA6 LEU 91 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1xhhA6 LEU 91 HD23 0.03 0.00 0.02 -0.04 0.89 0.90