============================================================================= 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 -1.683 3.131 -9.147 -99.200 -91.000 PHE 4 1.000 5.683 0.220 -12.732 -99.200 -91.000 HIS 23 0.900 9.487 1.025 6.736 -99.200 -91.000 TRP 29 1.040 7.617 -4.219 0.936 -99.200 -91.000 TRP6 29 1.020 8.747 -2.107 0.871 -99.200 -91.000 TYR 56 0.840 -13.413 5.478 0.433 -99.200 -91.000 TYR 72 0.840 -7.027 -2.797 -0.946 -99.200 -91.000 TRP 89 1.040 -13.625 -4.850 2.368 -99.200 -91.000 TRP6 89 1.020 -13.421 -6.805 3.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhhA12 GLN 1 HA 0.02 -0.10 0.21 -0.75 4.36 3.73 1xhhA12 GLN 1 HB2 0.06 -0.01 -0.01 -0.04 2.15 2.14 1xhhA12 GLN 1 HB3 0.04 -0.06 -0.04 -0.04 2.02 1.91 1xhhA12 GLN 1 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 1xhhA12 GLN 1 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 1xhhA12 GLN 1 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1xhhA12 GLN 1 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1xhhA12 CYS 2 H 0.03 -0.01 0.06 -0.55 8.50 8.03 1xhhA12 CYS 2 HA 0.02 -0.14 0.40 -0.75 4.58 4.10 1xhhA12 CYS 2 HB2 -0.01 -0.08 -0.22 -0.04 2.97 2.62 1xhhA12 CYS 2 HB3 -0.00 0.22 -0.17 -0.04 2.97 2.98 1xhhA12 TYR 3 H 0.02 0.48 0.22 -0.55 8.29 8.46 1xhhA12 TYR 3 HA 0.06 0.18 0.96 -0.75 4.56 5.01 1xhhA12 TYR 3 HB2 -0.01 -0.05 0.12 -0.04 3.06 3.07 1xhhA12 TYR 3 HB3 -0.04 -0.08 0.16 -0.04 2.98 2.97 1xhhA12 TYR 3 HD2 0.04 0.03 -0.11 -0.04 7.15 7.06 1xhhA12 TYR 3 HE2 0.05 0.02 0.03 -0.04 6.85 6.90 1xhhA12 PHE 4 H 0.20 0.21 0.20 -0.55 8.34 8.39 1xhhA12 PHE 4 HA 0.08 0.19 1.03 -0.75 4.62 5.17 1xhhA12 PHE 4 HB2 -0.00 0.03 0.12 -0.04 3.15 3.25 1xhhA12 PHE 4 HB3 0.03 -0.03 -0.06 -0.04 3.06 2.95 1xhhA12 PHE 4 HD2 -0.01 0.05 -0.17 -0.04 7.28 7.11 1xhhA12 PHE 4 HE2 -0.02 0.02 -0.12 -0.04 7.38 7.22 1xhhA12 PHE 4 HZ -0.02 -0.03 -0.09 -0.04 7.32 7.14 1xhhA12 ILE 5 H 0.12 0.63 0.30 -0.55 8.25 8.75 1xhhA12 ILE 5 HA 0.16 0.20 0.93 -0.75 4.18 4.71 1xhhA12 ILE 5 HB 0.03 -0.04 0.16 -0.04 1.89 2.00 1xhhA12 ILE 5 HG12 0.08 0.05 -0.02 -0.04 1.49 1.56 1xhhA12 ILE 5 HG13 0.17 -0.07 -0.65 -0.04 1.21 0.61 1xhhA12 ILE 5 HG23 0.04 0.02 -0.04 -0.04 0.93 0.91 1xhhA12 ILE 5 HD13 -0.13 -0.02 -0.05 -0.04 0.88 0.64 1xhhA12 PRO 6 HA 0.07 0.02 0.54 -0.51 4.44 4.56 1xhhA12 PRO 6 HB2 0.04 0.15 0.01 -0.04 2.28 2.44 1xhhA12 PRO 6 HB3 0.05 0.01 0.17 -0.04 2.02 2.21 1xhhA12 PRO 6 HG2 0.05 0.05 0.08 -0.04 2.03 2.18 1xhhA12 PRO 6 HG3 0.06 0.02 0.09 -0.04 2.03 2.16 1xhhA12 PRO 6 HD2 0.09 0.11 0.23 -0.04 3.68 4.07 1xhhA12 PRO 6 HD3 0.12 0.17 0.11 -0.04 3.65 4.00 1xhhA12 ASN 7 H 0.04 0.40 0.14 -0.55 8.53 8.56 1xhhA12 ASN 7 HA 0.03 -0.03 0.34 -0.75 4.76 4.35 1xhhA12 ASN 7 HB2 0.03 -0.04 0.03 -0.04 2.88 2.86 1xhhA12 ASN 7 HB3 0.03 0.02 0.11 -0.04 2.79 2.91 1xhhA12 ASN 7 HD21 0.02 -0.07 -0.09 -0.04 7.03 6.85 1xhhA12 ASN 7 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1xhhA12 GLN 8 H 0.03 0.00 0.21 -0.55 8.47 8.17 1xhhA12 GLN 8 HA 0.02 0.14 0.60 -0.75 4.36 4.37 1xhhA12 GLN 8 HB2 0.02 -0.03 0.16 -0.04 2.15 2.26 1xhhA12 GLN 8 HB3 0.03 0.14 -0.23 -0.04 2.02 1.91 1xhhA12 GLN 8 HG2 0.02 -0.02 -0.12 -0.04 2.40 2.24 1xhhA12 GLN 8 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.29 1xhhA12 GLN 8 HE21 0.03 0.30 -0.05 -0.04 6.97 7.20 1xhhA12 GLN 8 HE22 0.03 -0.12 -0.04 -0.04 7.69 7.52 1xhhA12 SER 9 H 0.02 -0.07 0.08 -0.55 8.46 7.95 1xhhA12 SER 9 HA 0.02 0.13 0.35 -0.75 4.49 4.23 1xhhA12 SER 9 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 1xhhA12 SER 9 HB3 0.02 0.07 0.03 -0.04 3.93 4.01 1xhhA12 LEU 10 H 0.01 0.04 0.11 -0.55 8.37 7.99 1xhhA12 LEU 10 HA 0.01 0.23 0.66 -0.75 4.35 4.49 1xhhA12 LEU 10 HB2 0.00 -0.04 0.02 -0.04 1.64 1.59 1xhhA12 LEU 10 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 1xhhA12 LEU 10 HG 0.00 -0.10 0.01 -0.04 1.64 1.51 1xhhA12 LEU 10 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 1xhhA12 LEU 10 HD23 0.00 0.04 -0.11 -0.04 0.89 0.78 1xhhA12 LYS 11 H 0.01 -0.01 0.01 -0.55 8.42 7.88 1xhhA12 LYS 11 HA 0.01 0.28 0.73 -0.75 4.32 4.59 1xhhA12 LYS 11 HB2 0.01 -0.06 -0.12 -0.04 1.87 1.66 1xhhA12 LYS 11 HB3 0.01 0.07 -0.02 -0.04 1.79 1.81 1xhhA12 LYS 11 HG2 0.01 0.27 -0.55 -0.04 1.46 1.14 1xhhA12 LYS 11 HG3 0.01 -0.13 -0.30 -0.04 1.46 1.00 1xhhA12 LYS 11 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1xhhA12 LYS 11 HD3 0.00 0.04 -0.08 -0.04 1.68 1.60 1xhhA12 LYS 11 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1xhhA12 LYS 11 HE3 0.00 0.02 -0.10 -0.04 2.99 2.87 1xhhA12 PRO 12 HA 0.02 0.05 0.32 -0.51 4.44 4.32 1xhhA12 PRO 12 HB2 0.01 0.03 0.25 -0.04 2.28 2.54 1xhhA12 PRO 12 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1xhhA12 PRO 12 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1xhhA12 PRO 12 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 1xhhA12 PRO 12 HD2 0.01 0.11 0.13 -0.04 3.68 3.89 1xhhA12 PRO 12 HD3 0.01 0.20 0.10 -0.04 3.65 3.91 1xhhA12 ASN 13 H 0.02 0.86 0.47 -0.55 8.53 9.33 1xhhA12 ASN 13 HA 0.02 0.06 0.41 -0.75 4.76 4.50 1xhhA12 ASN 13 HB2 0.02 -0.05 0.20 -0.04 2.88 3.01 1xhhA12 ASN 13 HB3 0.02 0.20 0.11 -0.04 2.79 3.07 1xhhA12 ASN 13 HD21 0.01 0.12 -0.30 -0.04 7.03 6.82 1xhhA12 ASN 13 HD22 0.01 -0.02 -0.24 -0.04 7.74 7.44 1xhhA12 GLU 14 H 0.03 0.22 0.33 -0.55 8.60 8.63 1xhhA12 GLU 14 HA 0.05 -0.02 0.79 -0.75 4.29 4.36 1xhhA12 GLU 14 HB2 0.02 -0.11 0.04 -0.04 2.09 2.00 1xhhA12 GLU 14 HB3 0.03 0.03 -0.00 -0.04 1.99 2.00 1xhhA12 GLU 14 HG2 0.02 0.04 0.08 -0.04 2.34 2.44 1xhhA12 GLU 14 HG3 0.02 0.05 -0.47 -0.04 2.34 1.89 1xhhA12 CYS 15 H 0.08 0.67 0.13 -0.55 8.50 8.83 1xhhA12 CYS 15 HA 0.08 0.07 0.84 -0.75 4.58 4.81 1xhhA12 CYS 15 HB2 0.19 0.34 -0.18 -0.04 2.97 3.27 1xhhA12 CYS 15 HB3 0.25 -0.07 -0.02 -0.04 2.97 3.10 1xhhA12 GLN 16 H 0.05 0.15 0.03 -0.55 8.47 8.16 1xhhA12 GLN 16 HA 0.06 0.12 0.71 -0.75 4.36 4.49 1xhhA12 GLN 16 HB2 0.01 -0.04 -0.09 -0.04 2.15 1.99 1xhhA12 GLN 16 HB3 0.02 -0.10 -0.00 -0.04 2.02 1.90 1xhhA12 GLN 16 HG2 0.01 -0.01 -0.40 -0.04 2.40 1.96 1xhhA12 GLN 16 HG3 0.01 0.24 -0.09 -0.04 2.39 2.51 1xhhA12 GLN 16 HE21 -0.01 -0.08 -0.04 -0.04 6.97 6.80 1xhhA12 GLN 16 HE22 -0.01 0.15 -0.03 -0.04 7.69 7.77 1xhhA12 ASP 17 H 0.04 0.20 -0.03 -0.55 8.40 8.06 1xhhA12 ASP 17 HA 0.01 0.18 0.86 -0.75 4.63 4.94 1xhhA12 ASP 17 HB2 0.05 -0.08 0.05 -0.04 2.71 2.69 1xhhA12 ASP 17 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1xhhA12 LEU 18 H -0.01 0.17 0.08 -0.55 8.37 8.07 1xhhA12 LEU 18 HA -0.01 0.08 0.30 -0.75 4.35 3.97 1xhhA12 LEU 18 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 1xhhA12 LEU 18 HB3 -0.01 -0.03 0.12 -0.04 1.64 1.68 1xhhA12 LEU 18 HG -0.03 -0.10 -0.47 -0.04 1.64 1.00 1xhhA12 LEU 18 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1xhhA12 LEU 18 HD23 -0.05 0.02 0.04 -0.04 0.89 0.87 1xhhA12 LYS 19 H -0.01 0.06 0.09 -0.55 8.42 8.01 1xhhA12 LYS 19 HA -0.01 0.26 0.80 -0.75 4.32 4.62 1xhhA12 LYS 19 HB2 -0.00 -0.11 0.01 -0.04 1.87 1.73 1xhhA12 LYS 19 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1xhhA12 LYS 19 HG2 -0.01 0.11 0.05 -0.04 1.46 1.57 1xhhA12 LYS 19 HG3 -0.01 -0.03 0.13 -0.04 1.46 1.50 1xhhA12 LYS 19 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 1xhhA12 LYS 19 HD3 -0.00 0.05 0.06 -0.04 1.68 1.74 1xhhA12 LYS 19 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 1xhhA12 LYS 19 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 1xhhA12 GLY 20 H -0.01 0.10 -0.02 -0.55 8.43 7.95 1xhhA12 GLY 20 HA2 -0.03 0.22 0.84 -0.51 4.01 4.52 1xhhA12 GLY 20 HA3 -0.02 -0.07 0.24 -0.51 4.01 3.64 1xhhA12 VAL 21 H -0.00 0.21 0.10 -0.55 8.24 8.00 1xhhA12 VAL 21 HA -0.01 0.14 0.65 -0.75 4.13 4.16 1xhhA12 VAL 21 HB 0.06 -0.28 0.11 -0.04 2.12 1.97 1xhhA12 VAL 21 HG13 0.15 0.02 -0.00 -0.04 0.97 1.09 1xhhA12 VAL 21 HG23 0.04 0.01 -0.01 -0.04 0.95 0.95 1xhhA12 SER 22 H -0.04 0.14 0.01 -0.55 8.46 8.03 1xhhA12 SER 22 HA -0.04 -0.01 0.46 -0.75 4.49 4.15 1xhhA12 SER 22 HB2 -0.10 -0.04 0.01 -0.04 3.95 3.77 1xhhA12 SER 22 HB3 -0.09 0.19 -0.42 -0.04 3.93 3.57 1xhhA12 HIS 23 H 0.06 0.52 0.19 -0.55 8.41 8.64 1xhhA12 HIS 23 HA -0.03 0.14 0.74 -0.75 4.63 4.72 1xhhA12 HIS 23 HB2 -0.04 -0.05 0.01 -0.04 3.26 3.14 1xhhA12 HIS 23 HB3 -0.04 0.13 0.04 -0.04 3.20 3.28 1xhhA12 HIS 23 HD2 -0.25 -0.17 -0.13 -0.04 6.97 6.37 1xhhA12 HIS 23 HE1 -0.13 -0.04 0.04 -0.04 7.75 7.57 1xhhA12 PRO 24 HA 0.06 -0.03 0.49 -0.51 4.44 4.44 1xhhA12 PRO 24 HB2 0.06 0.21 0.01 -0.04 2.28 2.52 1xhhA12 PRO 24 HB3 0.04 0.00 0.17 -0.04 2.02 2.19 1xhhA12 PRO 24 HG2 0.07 0.08 0.10 -0.04 2.03 2.23 1xhhA12 PRO 24 HG3 0.05 0.01 0.11 -0.04 2.03 2.16 1xhhA12 PRO 24 HD2 0.23 0.11 0.24 -0.04 3.68 4.22 1xhhA12 PRO 24 HD3 0.06 0.12 0.19 -0.04 3.65 3.98 1xhhA12 LEU 25 H 0.06 0.23 -0.03 -0.55 8.37 8.08 1xhhA12 LEU 25 HA 0.09 0.08 0.10 -0.75 4.35 3.87 1xhhA12 LEU 25 HB2 0.04 -0.06 -0.33 -0.04 1.64 1.25 1xhhA12 LEU 25 HB3 0.04 0.03 -0.03 -0.04 1.64 1.64 1xhhA12 LEU 25 HG 0.05 0.20 -0.16 -0.04 1.64 1.69 1xhhA12 LEU 25 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 1xhhA12 LEU 25 HD23 0.03 0.06 0.04 -0.04 0.89 0.98 1xhhA12 ASN 26 H 0.04 0.11 0.04 -0.55 8.53 8.18 1xhhA12 ASN 26 HA 0.03 -0.03 0.36 -0.75 4.76 4.37 1xhhA12 ASN 26 HB2 0.04 0.11 -0.26 -0.04 2.88 2.74 1xhhA12 ASN 26 HB3 0.04 -0.02 0.10 -0.04 2.79 2.87 1xhhA12 ASN 26 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 1xhhA12 ASN 26 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1xhhA12 SER 27 H 0.06 0.06 -0.10 -0.55 8.46 7.93 1xhhA12 SER 27 HA 0.14 0.01 0.44 -0.75 4.49 4.32 1xhhA12 SER 27 HB2 0.40 -0.09 -0.05 -0.04 3.95 4.17 1xhhA12 SER 27 HB3 0.15 0.24 0.04 -0.04 3.93 4.32 1xhhA12 VAL 28 H 0.09 0.18 0.14 -0.55 8.24 8.11 1xhhA12 VAL 28 HA -0.39 0.15 1.03 -0.75 4.13 4.17 1xhhA12 VAL 28 HB -0.13 0.04 0.01 -0.04 2.12 2.01 1xhhA12 VAL 28 HG13 -0.13 -0.07 0.02 -0.04 0.97 0.75 1xhhA12 VAL 28 HG23 -0.00 0.00 0.10 -0.04 0.95 1.01 1xhhA12 TRP 29 H -0.79 0.56 0.33 -0.55 7.97 7.53 1xhhA12 TRP 29 HA -0.04 0.10 0.75 -0.75 4.62 4.67 1xhhA12 TRP 29 HB2 -0.06 -0.01 0.01 -0.04 3.23 3.13 1xhhA12 TRP 29 HB3 -0.07 0.07 -0.21 -0.04 3.23 2.98 1xhhA12 TRP 29 HD1 -0.06 -0.06 -0.25 -0.04 7.22 6.80 1xhhA12 TRP 29 HE1 -0.06 -0.08 0.01 -0.04 10.20 10.02 1xhhA12 TRP 29 HE3 -0.07 -0.10 -0.57 -0.04 7.59 6.81 1xhhA12 TRP 29 HZ2 -0.03 -0.07 -0.07 -0.04 7.44 7.22 1xhhA12 TRP 29 HZ3 -0.04 0.10 -0.07 -0.04 7.13 7.07 1xhhA12 TRP 29 HH2 -0.00 0.00 -0.11 -0.04 7.19 7.04 1xhhA12 LYS 30 H 0.11 0.25 0.20 -0.55 8.42 8.44 1xhhA12 LYS 30 HA 0.01 0.04 0.93 -0.75 4.32 4.55 1xhhA12 LYS 30 HB2 -0.03 0.09 0.15 -0.04 1.87 2.05 1xhhA12 LYS 30 HB3 -0.09 -0.02 -0.08 -0.04 1.79 1.57 1xhhA12 LYS 30 HG2 -0.03 0.00 -0.06 -0.04 1.46 1.33 1xhhA12 LYS 30 HG3 0.01 -0.09 0.05 -0.04 1.46 1.38 1xhhA12 LYS 30 HD2 0.02 -0.08 -0.12 -0.04 1.69 1.47 1xhhA12 LYS 30 HD3 0.00 0.32 -0.35 -0.04 1.68 1.61 1xhhA12 LYS 30 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1xhhA12 LYS 30 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1xhhA12 THR 31 H 0.03 0.49 0.34 -0.55 8.28 8.59 1xhhA12 THR 31 HA 0.03 0.22 0.76 -0.75 4.39 4.65 1xhhA12 THR 31 HB 0.01 0.01 0.17 -0.04 4.32 4.46 1xhhA12 THR 31 HG23 0.04 0.05 -0.00 -0.04 1.22 1.27 1xhhA12 LYS 32 H 0.01 0.16 0.15 -0.55 8.42 8.18 1xhhA12 LYS 32 HA 0.00 0.13 0.46 -0.75 4.32 4.16 1xhhA12 LYS 32 HB2 0.00 0.04 0.00 -0.04 1.87 1.88 1xhhA12 LYS 32 HB3 0.00 0.03 0.11 -0.04 1.79 1.89 1xhhA12 LYS 32 HG2 -0.00 -0.26 0.12 -0.04 1.46 1.28 1xhhA12 LYS 32 HG3 -0.00 0.07 0.01 -0.04 1.46 1.50 1xhhA12 LYS 32 HD2 0.00 0.05 0.05 -0.04 1.69 1.75 1xhhA12 LYS 32 HD3 0.00 -0.06 0.14 -0.04 1.68 1.72 1xhhA12 LYS 32 HE2 -0.00 0.07 0.04 -0.04 2.99 3.05 1xhhA12 LYS 32 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 1xhhA12 ASP 33 H -0.00 -0.02 -0.24 -0.55 8.40 7.59 1xhhA12 ASP 33 HA -0.00 0.07 0.30 -0.75 4.63 4.25 1xhhA12 ASP 33 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1xhhA12 ASP 33 HB3 0.00 0.22 0.12 -0.04 2.70 3.00 1xhhA12 CYS 34 H -0.01 0.07 0.05 -0.55 8.50 8.06 1xhhA12 CYS 34 HA -0.01 0.11 0.45 -0.75 4.58 4.37 1xhhA12 CYS 34 HB2 -0.02 0.20 -0.23 -0.04 2.97 2.89 1xhhA12 CYS 34 HB3 -0.02 -0.06 -0.05 -0.04 2.97 2.79 1xhhA12 GLU 35 H -0.01 0.06 0.23 -0.55 8.60 8.33 1xhhA12 GLU 35 HA -0.03 0.25 0.66 -0.75 4.29 4.42 1xhhA12 GLU 35 HB2 -0.06 0.11 -0.11 -0.04 2.09 1.99 1xhhA12 GLU 35 HB3 0.00 -0.09 -0.05 -0.04 1.99 1.81 1xhhA12 GLU 35 HG2 0.02 -0.07 -0.15 -0.04 2.34 2.10 1xhhA12 GLU 35 HG3 -0.03 0.25 0.21 -0.04 2.34 2.72 1xhhA12 GLU 36 H -0.05 0.43 0.21 -0.55 8.60 8.65 1xhhA12 GLU 36 HA -0.09 0.10 0.94 -0.75 4.29 4.49 1xhhA12 GLU 36 HB2 -0.09 -0.05 0.19 -0.04 2.09 2.09 1xhhA12 GLU 36 HB3 -0.10 0.08 0.07 -0.04 1.99 1.99 1xhhA12 GLU 36 HG2 -0.04 0.17 -0.20 -0.04 2.34 2.22 1xhhA12 GLU 36 HG3 -0.03 -0.17 -0.52 -0.04 2.34 1.58 1xhhA12 CYS 37 H -0.31 0.36 0.29 -0.55 8.50 8.29 1xhhA12 CYS 37 HA -0.31 0.32 1.23 -0.75 4.58 5.06 1xhhA12 CYS 37 HB2 -0.16 -0.01 0.19 -0.04 2.97 2.95 1xhhA12 CYS 37 HB3 -0.44 0.05 -0.00 -0.04 2.97 2.54 1xhhA12 THR 38 H -0.38 0.65 0.39 -0.55 8.28 8.39 1xhhA12 THR 38 HA -0.60 0.10 1.02 -0.75 4.39 4.16 1xhhA12 THR 38 HB -0.21 -0.02 0.04 -0.04 4.32 4.09 1xhhA12 THR 38 HG23 -0.25 0.04 -0.22 -0.04 1.22 0.75 1xhhA12 CYS 39 H -0.25 0.15 0.07 -0.55 8.50 7.92 1xhhA12 CYS 39 HA -0.11 0.12 0.96 -0.75 4.58 4.80 1xhhA12 CYS 39 HB2 -0.06 -0.05 0.11 -0.04 2.97 2.93 1xhhA12 CYS 39 HB3 -0.01 0.02 0.06 -0.04 2.97 3.00 1xhhA12 GLY 40 H -0.05 0.41 0.30 -0.55 8.43 8.55 1xhhA12 GLY 40 HA2 -0.01 0.05 0.46 -0.51 4.01 3.99 1xhhA12 GLY 40 HA3 0.02 0.03 0.41 -0.51 4.01 3.96 1xhhA12 GLN 41 H 0.01 0.11 0.16 -0.55 8.47 8.21 1xhhA12 GLN 41 HA 0.01 0.11 0.44 -0.75 4.36 4.16 1xhhA12 GLN 41 HB2 0.01 -0.09 0.17 -0.04 2.15 2.21 1xhhA12 GLN 41 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 1xhhA12 GLN 41 HG2 0.01 -0.05 0.14 -0.04 2.40 2.45 1xhhA12 GLN 41 HG3 0.01 0.03 0.07 -0.04 2.39 2.45 1xhhA12 GLN 41 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 1xhhA12 GLN 41 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1xhhA12 ASP 42 H 0.02 0.05 -0.06 -0.55 8.40 7.86 1xhhA12 ASP 42 HA 0.02 0.24 0.81 -0.75 4.63 4.95 1xhhA12 ASP 42 HB2 0.02 -0.02 0.07 -0.04 2.71 2.73 1xhhA12 ASP 42 HB3 0.02 0.00 0.23 -0.04 2.70 2.91 1xhhA12 ALA 43 H 0.03 0.20 -0.35 -0.55 8.40 7.75 1xhhA12 ALA 43 HA 0.07 0.12 0.64 -0.75 4.34 4.42 1xhhA12 ALA 43 HB3 0.13 0.01 -0.16 -0.04 1.41 1.36 1xhhA12 ILE 44 H 0.05 0.84 0.25 -0.55 8.25 8.84 1xhhA12 ILE 44 HA -0.07 0.08 1.10 -0.75 4.18 4.53 1xhhA12 ILE 44 HB -0.01 0.08 0.17 -0.04 1.89 2.09 1xhhA12 ILE 44 HG12 -0.02 0.02 -0.00 -0.04 1.49 1.44 1xhhA12 ILE 44 HG13 0.01 -0.10 -0.24 -0.04 1.21 0.84 1xhhA12 ILE 44 HG23 -0.09 0.05 -0.14 -0.04 0.93 0.71 1xhhA12 ILE 44 HD13 0.04 -0.00 -0.09 -0.04 0.88 0.78 1xhhA12 SER 45 H -0.22 0.35 0.28 -0.55 8.46 8.32 1xhhA12 SER 45 HA -0.62 0.33 1.11 -0.75 4.49 4.56 1xhhA12 SER 45 HB2 -0.78 -0.04 -0.03 -0.04 3.95 3.06 1xhhA12 SER 45 HB3 -0.37 -0.08 0.18 -0.04 3.93 3.62 1xhhA12 CYS 46 H -0.20 0.83 0.39 -0.55 8.50 8.97 1xhhA12 CYS 46 HA -0.17 0.30 1.19 -0.75 4.58 5.14 1xhhA12 CYS 46 HB2 -0.07 0.04 0.11 -0.04 2.97 3.00 1xhhA12 CYS 46 HB3 -0.06 -0.02 -0.03 -0.04 2.97 2.83 1xhhA12 CYS 47 H -0.09 0.46 0.31 -0.55 8.50 8.63 1xhhA12 CYS 47 HA 0.01 0.10 0.99 -0.75 4.58 4.92 1xhhA12 CYS 47 HB2 -0.04 -0.08 0.02 -0.04 2.97 2.83 1xhhA12 CYS 47 HB3 -0.01 0.01 0.07 -0.04 2.97 3.00 1xhhA12 ASN 48 H 0.04 0.23 0.10 -0.55 8.53 8.36 1xhhA12 ASN 48 HA -0.00 0.15 0.91 -0.75 4.76 5.07 1xhhA12 ASN 48 HB2 0.14 0.09 -0.01 -0.04 2.88 3.06 1xhhA12 ASN 48 HB3 -0.00 0.00 -0.07 -0.04 2.79 2.68 1xhhA12 ASN 48 HD21 0.11 0.05 0.33 -0.04 7.03 7.48 1xhhA12 ASN 48 HD22 0.14 0.04 0.05 -0.04 7.74 7.93 1xhhA12 THR 49 H 0.02 0.30 0.07 -0.55 8.28 8.12 1xhhA12 THR 49 HA 0.05 0.18 0.74 -0.75 4.39 4.60 1xhhA12 THR 49 HB 0.03 0.02 0.03 -0.04 4.32 4.36 1xhhA12 THR 49 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.01 1xhhA12 ALA 50 H 0.06 -0.00 -0.03 -0.55 8.40 7.89 1xhhA12 ALA 50 HA 0.05 0.04 0.44 -0.75 4.34 4.12 1xhhA12 ALA 50 HB3 0.07 -0.01 0.01 -0.04 1.41 1.44 1xhhA12 ALA 51 H 0.06 0.03 0.08 -0.55 8.40 8.02 1xhhA12 ALA 51 HA 0.04 0.10 0.28 -0.75 4.34 4.00 1xhhA12 ALA 51 HB3 0.09 -0.04 -0.16 -0.04 1.41 1.26 1xhhA12 ILE 52 H -0.04 0.28 0.14 -0.55 8.25 8.07 1xhhA12 ILE 52 HA -0.85 0.20 0.82 -0.75 4.18 3.60 1xhhA12 ILE 52 HB -0.06 -0.02 0.09 -0.04 1.89 1.86 1xhhA12 ILE 52 HG12 -0.02 -0.04 -0.02 -0.04 1.49 1.38 1xhhA12 ILE 52 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.15 1xhhA12 ILE 52 HG23 -0.10 0.03 -0.03 -0.04 0.93 0.79 1xhhA12 ILE 52 HD13 0.02 0.07 -0.28 -0.04 0.88 0.65 1xhhA12 PRO 53 HA 0.23 0.04 0.47 -0.51 4.44 4.67 1xhhA12 PRO 53 HB2 0.06 0.04 -0.04 -0.04 2.28 2.29 1xhhA12 PRO 53 HB3 0.10 -0.00 0.04 -0.04 2.02 2.11 1xhhA12 PRO 53 HG2 -0.12 0.03 0.01 -0.04 2.03 1.91 1xhhA12 PRO 53 HG3 -0.16 -0.01 -0.06 -0.04 2.03 1.77 1xhhA12 PRO 53 HD2 -0.70 0.11 0.17 -0.04 3.68 3.21 1xhhA12 PRO 53 HD3 -1.74 0.21 0.12 -0.04 3.65 2.19 1xhhA12 THR 54 H 0.19 0.70 0.46 -0.55 8.28 9.08 1xhhA12 THR 54 HA 0.12 0.18 0.71 -0.75 4.39 4.65 1xhhA12 THR 54 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 1xhhA12 THR 54 HG23 0.06 0.04 -0.31 -0.04 1.22 0.96 1xhhA12 GLY 55 H 0.02 0.20 0.04 -0.55 8.43 8.14 1xhhA12 GLY 55 HA2 -0.00 0.03 0.29 -0.51 4.01 3.81 1xhhA12 GLY 55 HA3 0.03 0.11 0.44 -0.51 4.01 4.08 1xhhA12 TYR 56 H 0.20 0.08 -1.13 -0.55 8.29 6.89 1xhhA12 TYR 56 HA 0.02 0.07 0.30 -0.75 4.56 4.19 1xhhA12 TYR 56 HB2 0.04 0.18 -0.30 -0.04 3.06 2.94 1xhhA12 TYR 56 HB3 0.05 -0.10 -0.09 -0.04 2.98 2.81 1xhhA12 TYR 56 HD2 0.03 -0.03 -0.25 -0.04 7.15 6.86 1xhhA12 TYR 56 HE2 0.02 -0.06 -0.09 -0.04 6.85 6.68 1xhhA12 ASP 57 H 0.01 0.12 0.06 -0.55 8.40 8.04 1xhhA12 ASP 57 HA -0.22 0.02 0.29 -0.75 4.63 3.97 1xhhA12 ASP 57 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 1xhhA12 ASP 57 HB3 -0.06 0.03 -0.03 -0.04 2.70 2.60 1xhhA12 THR 58 H -0.31 0.14 0.09 -0.55 8.28 7.65 1xhhA12 THR 58 HA -0.18 0.08 0.63 -0.75 4.39 4.17 1xhhA12 THR 58 HB -0.03 0.02 0.05 -0.04 4.32 4.32 1xhhA12 THR 58 HG23 -0.53 0.02 -0.02 -0.04 1.22 0.66 1xhhA12 ASN 59 H 0.08 0.24 -0.02 -0.55 8.53 8.27 1xhhA12 ASN 59 HA 0.01 0.20 0.77 -0.75 4.76 4.98 1xhhA12 ASN 59 HB2 0.05 -0.06 0.10 -0.04 2.88 2.93 1xhhA12 ASN 59 HB3 0.03 0.04 -0.02 -0.04 2.79 2.79 1xhhA12 ASN 59 HD21 0.00 -0.00 -0.06 -0.04 7.03 6.93 1xhhA12 ASN 59 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1xhhA12 LYS 60 H 0.09 0.06 0.03 -0.55 8.42 8.04 1xhhA12 LYS 60 HA 0.05 0.21 0.62 -0.75 4.32 4.44 1xhhA12 LYS 60 HB2 0.04 -0.04 0.08 -0.04 1.87 1.91 1xhhA12 LYS 60 HB3 0.03 -0.04 0.19 -0.04 1.79 1.93 1xhhA12 LYS 60 HG2 0.03 0.19 0.09 -0.04 1.46 1.72 1xhhA12 LYS 60 HG3 0.03 -0.10 -0.54 -0.04 1.46 0.81 1xhhA12 LYS 60 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1xhhA12 LYS 60 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1xhhA12 LYS 60 HE2 0.02 0.06 -0.00 -0.04 2.99 3.02 1xhhA12 LYS 60 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 1xhhA12 CYS 61 H 0.12 0.22 0.04 -0.55 8.50 8.33 1xhhA12 CYS 61 HA 0.04 0.06 0.95 -0.75 4.58 4.88 1xhhA12 CYS 61 HB2 0.16 -0.01 0.01 -0.04 2.97 3.10 1xhhA12 CYS 61 HB3 -0.03 0.17 0.15 -0.04 2.97 3.22 1xhhA12 GLN 62 H -0.01 0.70 0.31 -0.55 8.47 8.93 1xhhA12 GLN 62 HA 0.04 0.21 0.85 -0.75 4.36 4.71 1xhhA12 GLN 62 HB2 -0.01 -0.05 -0.11 -0.04 2.15 1.94 1xhhA12 GLN 62 HB3 0.00 0.02 0.11 -0.04 2.02 2.10 1xhhA12 GLN 62 HG2 0.01 -0.02 -0.14 -0.04 2.40 2.20 1xhhA12 GLN 62 HG3 0.03 0.19 -0.55 -0.04 2.39 2.02 1xhhA12 GLN 62 HE21 -0.01 -0.04 -0.39 -0.04 6.97 6.49 1xhhA12 GLN 62 HE22 -0.00 -0.13 -1.27 -0.04 7.69 6.24 1xhhA12 LYS 63 H 0.02 0.19 0.19 -0.55 8.42 8.26 1xhhA12 LYS 63 HA 0.03 0.24 1.06 -0.75 4.32 4.90 1xhhA12 LYS 63 HB2 0.17 -0.01 0.03 -0.04 1.87 2.03 1xhhA12 LYS 63 HB3 0.20 0.03 0.05 -0.04 1.79 2.03 1xhhA12 LYS 63 HG2 0.04 0.05 -0.28 -0.04 1.46 1.23 1xhhA12 LYS 63 HG3 0.08 -0.07 -0.01 -0.04 1.46 1.41 1xhhA12 LYS 63 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.73 1xhhA12 LYS 63 HD3 0.05 0.05 -0.02 -0.04 1.68 1.71 1xhhA12 LYS 63 HE2 0.11 0.03 -0.02 -0.04 2.99 3.07 1xhhA12 LYS 63 HE3 0.26 0.02 -0.07 -0.04 2.99 3.16 1xhhA12 ILE 64 H 0.05 0.76 0.39 -0.55 8.25 8.90 1xhhA12 ILE 64 HA -0.08 0.13 0.82 -0.75 4.18 4.29 1xhhA12 ILE 64 HB -0.04 -0.05 -0.27 -0.04 1.89 1.50 1xhhA12 ILE 64 HG12 -0.05 0.01 -0.16 -0.04 1.49 1.25 1xhhA12 ILE 64 HG13 -0.07 0.01 -0.07 -0.04 1.21 1.04 1xhhA12 ILE 64 HG23 -0.06 0.04 -0.15 -0.04 0.93 0.72 1xhhA12 ILE 64 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.82 1xhhA12 LEU 65 H -0.22 0.17 0.11 -0.55 8.37 7.88 1xhhA12 LEU 65 HA -0.60 0.25 0.98 -0.75 4.35 4.24 1xhhA12 LEU 65 HB2 -0.57 0.00 0.06 -0.04 1.64 1.09 1xhhA12 LEU 65 HB3 -0.23 -0.07 0.11 -0.04 1.64 1.41 1xhhA12 LEU 65 HG -0.65 0.10 -0.08 -0.04 1.64 0.97 1xhhA12 LEU 65 HD13 -0.19 0.02 0.04 -0.04 0.93 0.76 1xhhA12 LEU 65 HD23 -0.17 -0.02 -0.33 -0.04 0.89 0.34 1xhhA12 ASN 66 H -0.21 0.63 0.20 -0.55 8.53 8.60 1xhhA12 ASN 66 HA -0.09 0.09 0.55 -0.75 4.76 4.56 1xhhA12 ASN 66 HB2 -0.09 0.11 -0.04 -0.04 2.88 2.82 1xhhA12 ASN 66 HB3 -0.10 -0.07 0.08 -0.04 2.79 2.66 1xhhA12 ASN 66 HD21 -0.05 0.06 -0.06 -0.04 7.03 6.94 1xhhA12 ASN 66 HD22 -0.05 0.07 -0.08 -0.04 7.74 7.64 1xhhA12 LYS 67 H -0.06 0.30 0.20 -0.55 8.42 8.31 1xhhA12 LYS 67 HA -0.04 0.06 0.45 -0.75 4.32 4.03 1xhhA12 LYS 67 HB2 0.02 0.02 0.00 -0.04 1.87 1.87 1xhhA12 LYS 67 HB3 0.04 0.02 0.02 -0.04 1.79 1.83 1xhhA12 LYS 67 HG2 -0.07 -0.12 0.04 -0.04 1.46 1.27 1xhhA12 LYS 67 HG3 -0.07 0.06 -0.08 -0.04 1.46 1.32 1xhhA12 LYS 67 HD2 0.16 0.01 0.00 -0.04 1.69 1.82 1xhhA12 LYS 67 HD3 -0.01 0.08 0.15 -0.04 1.68 1.86 1xhhA12 LYS 67 HE2 -0.35 0.03 -0.03 -0.04 2.99 2.60 1xhhA12 LYS 67 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.89 1xhhA12 LYS 68 H -0.06 0.03 -0.28 -0.55 8.42 7.55 1xhhA12 LYS 68 HA -0.05 0.10 0.34 -0.75 4.32 3.96 1xhhA12 LYS 68 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.82 1xhhA12 LYS 68 HB3 -0.05 -0.03 -0.03 -0.04 1.79 1.64 1xhhA12 LYS 68 HG2 -0.04 0.04 -0.13 -0.04 1.46 1.29 1xhhA12 LYS 68 HG3 -0.05 0.01 0.03 -0.04 1.46 1.42 1xhhA12 LYS 68 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.58 1xhhA12 LYS 68 HD3 -0.04 0.00 -0.06 -0.04 1.68 1.55 1xhhA12 LYS 68 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1xhhA12 LYS 68 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1xhhA12 THR 69 H -0.05 0.05 -0.38 -0.55 8.28 7.34 1xhhA12 THR 69 HA -0.03 0.23 0.74 -0.75 4.39 4.57 1xhhA12 THR 69 HB -0.03 0.04 0.08 -0.04 4.32 4.37 1xhhA12 THR 69 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.93 1xhhA12 CYS 70 H -0.05 0.04 -0.33 -0.55 8.50 7.62 1xhhA12 CYS 70 HA -0.07 -0.04 0.32 -0.75 4.58 4.03 1xhhA12 CYS 70 HB2 -0.03 -0.09 -0.05 -0.04 2.97 2.75 1xhhA12 CYS 70 HB3 -0.03 0.18 -0.20 -0.04 2.97 2.87 1xhhA12 THR 71 H -0.13 0.39 0.14 -0.55 8.28 8.13 1xhhA12 THR 71 HA -0.18 0.17 0.71 -0.75 4.39 4.34 1xhhA12 THR 71 HB -0.18 0.01 0.09 -0.04 4.32 4.20 1xhhA12 THR 71 HG23 -0.07 0.03 -0.53 -0.04 1.22 0.61 1xhhA12 TYR 72 H -0.28 0.19 0.16 -0.55 8.29 7.81 1xhhA12 TYR 72 HA -0.16 0.19 1.03 -0.75 4.56 4.86 1xhhA12 TYR 72 HB2 -0.46 -0.04 0.02 -0.04 3.06 2.54 1xhhA12 TYR 72 HB3 -0.32 -0.02 -0.07 -0.04 2.98 2.53 1xhhA12 TYR 72 HD2 -0.14 -0.07 -0.10 -0.04 7.15 6.81 1xhhA12 TYR 72 HE2 -0.04 0.01 -0.18 -0.04 6.85 6.59 1xhhA12 THR 73 H -0.01 0.70 0.40 -0.55 8.28 8.81 1xhhA12 THR 73 HA 0.00 0.14 0.81 -0.75 4.39 4.60 1xhhA12 THR 73 HB -0.02 0.04 0.01 -0.04 4.32 4.31 1xhhA12 THR 73 HG23 -0.08 0.06 -0.31 -0.04 1.22 0.84 1xhhA12 VAL 74 H -0.02 0.20 0.14 -0.55 8.24 8.00 1xhhA12 VAL 74 HA -0.07 0.28 1.15 -0.75 4.13 4.73 1xhhA12 VAL 74 HB -0.17 -0.06 0.12 -0.04 2.12 1.97 1xhhA12 VAL 74 HG13 -0.45 0.02 0.00 -0.04 0.97 0.49 1xhhA12 VAL 74 HG23 -0.18 0.00 -0.11 -0.04 0.95 0.63 1xhhA12 VAL 75 H -0.04 0.24 0.10 -0.55 8.24 7.99 1xhhA12 VAL 75 HA -0.02 0.29 0.85 -0.75 4.13 4.49 1xhhA12 VAL 75 HB -0.02 0.06 -0.01 -0.04 2.12 2.10 1xhhA12 VAL 75 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 1xhhA12 VAL 75 HG23 -0.02 -0.04 -0.20 -0.04 0.95 0.64 1xhhA12 GLU 76 H -0.01 0.38 0.02 -0.55 8.60 8.44 1xhhA12 GLU 76 HA 0.01 0.16 0.99 -0.75 4.29 4.69 1xhhA12 GLU 76 HB2 0.00 0.18 0.15 -0.04 2.09 2.39 1xhhA12 GLU 76 HB3 0.01 -0.13 0.07 -0.04 1.99 1.90 1xhhA12 GLU 76 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 1xhhA12 GLU 76 HG3 0.00 0.03 -0.25 -0.04 2.34 2.07 1xhhA12 LYS 77 H 0.01 0.33 0.13 -0.55 8.42 8.34 1xhhA12 LYS 77 HA 0.00 0.03 0.32 -0.75 4.32 3.92 1xhhA12 LYS 77 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1xhhA12 LYS 77 HB3 0.01 0.06 -0.06 -0.04 1.79 1.76 1xhhA12 LYS 77 HG2 0.01 -0.07 -0.09 -0.04 1.46 1.26 1xhhA12 LYS 77 HG3 0.02 0.05 -0.06 -0.04 1.46 1.43 1xhhA12 LYS 77 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1xhhA12 LYS 77 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1xhhA12 LYS 77 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1xhhA12 LYS 77 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.83 1xhhA12 LYS 78 H 0.01 0.01 -0.34 -0.55 8.42 7.54 1xhhA12 LYS 78 HA -0.00 0.26 0.84 -0.75 4.32 4.66 1xhhA12 LYS 78 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 1xhhA12 LYS 78 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 1xhhA12 LYS 78 HG2 0.00 0.04 -0.30 -0.04 1.46 1.17 1xhhA12 LYS 78 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.36 1xhhA12 LYS 78 HD2 0.00 -0.03 0.04 -0.04 1.69 1.67 1xhhA12 LYS 78 HD3 0.00 0.06 0.08 -0.04 1.68 1.78 1xhhA12 LYS 78 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1xhhA12 LYS 78 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 1xhhA12 ASP 79 H -0.00 0.16 -0.43 -0.55 8.40 7.57 1xhhA12 ASP 79 HA -0.00 0.18 0.72 -0.75 4.63 4.77 1xhhA12 ASP 79 HB2 0.00 -0.09 -0.10 -0.04 2.71 2.48 1xhhA12 ASP 79 HB3 -0.00 0.02 0.25 -0.04 2.70 2.93 1xhhA12 PRO 80 HA -0.02 -0.04 0.41 -0.51 4.44 4.29 1xhhA12 PRO 80 HB2 -0.02 0.00 -0.01 -0.04 2.28 2.21 1xhhA12 PRO 80 HB3 -0.02 0.23 0.13 -0.04 2.02 2.32 1xhhA12 PRO 80 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 1xhhA12 PRO 80 HG3 -0.02 0.16 0.05 -0.04 2.03 2.18 1xhhA12 PRO 80 HD2 -0.01 0.10 0.01 -0.04 3.68 3.74 1xhhA12 PRO 80 HD3 -0.01 0.09 -0.33 -0.04 3.65 3.36 1xhhA12 GLY 81 H -0.01 0.04 -0.50 -0.55 8.43 7.42 1xhhA12 GLY 81 HA2 -0.02 0.16 0.64 -0.51 4.01 4.29 1xhhA12 GLY 81 HA3 -0.01 -0.01 0.24 -0.51 4.01 3.72 1xhhA12 LYS 82 H -0.01 0.27 -0.27 -0.55 8.42 7.86 1xhhA12 LYS 82 HA -0.00 0.13 0.92 -0.75 4.32 4.61 1xhhA12 LYS 82 HB2 -0.00 -0.04 0.11 -0.04 1.87 1.90 1xhhA12 LYS 82 HB3 0.00 0.09 -0.01 -0.04 1.79 1.82 1xhhA12 LYS 82 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 1xhhA12 LYS 82 HG3 -0.00 -0.10 -0.26 -0.04 1.46 1.06 1xhhA12 LYS 82 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1xhhA12 LYS 82 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1xhhA12 LYS 82 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1xhhA12 LYS 82 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1xhhA12 THR 83 H -0.00 0.08 0.11 -0.55 8.28 7.92 1xhhA12 THR 83 HA -0.02 0.17 0.59 -0.75 4.39 4.38 1xhhA12 THR 83 HB -0.00 0.05 0.11 -0.04 4.32 4.44 1xhhA12 THR 83 HG23 -0.00 -0.02 0.01 -0.04 1.22 1.16 1xhhA12 CYS 84 H -0.04 0.61 0.19 -0.55 8.50 8.71 1xhhA12 CYS 84 HA 0.01 0.08 0.45 -0.75 4.58 4.36 1xhhA12 CYS 84 HB2 -0.04 0.03 -0.13 -0.04 2.97 2.78 1xhhA12 CYS 84 HB3 -0.15 0.05 -0.03 -0.04 2.97 2.79 1xhhA12 ASP 85 H 0.06 0.04 0.11 -0.55 8.40 8.06 1xhhA12 ASP 85 HA 0.05 0.07 0.44 -0.75 4.63 4.44 1xhhA12 ASP 85 HB2 0.09 -0.01 0.14 -0.04 2.71 2.88 1xhhA12 ASP 85 HB3 0.20 -0.04 0.06 -0.04 2.70 2.88 1xhhA12 VAL 86 H 0.06 0.17 0.20 -0.55 8.24 8.13 1xhhA12 VAL 86 HA 0.11 0.15 0.79 -0.75 4.13 4.43 1xhhA12 VAL 86 HB 0.08 0.02 -0.05 -0.04 2.12 2.14 1xhhA12 VAL 86 HG13 0.20 -0.03 0.02 -0.04 0.97 1.11 1xhhA12 VAL 86 HG23 0.04 0.05 -0.23 -0.04 0.95 0.77 1xhhA12 THR 87 H 0.11 0.04 0.15 -0.55 8.28 8.04 1xhhA12 THR 87 HA 0.00 0.14 0.70 -0.75 4.39 4.48 1xhhA12 THR 87 HB 0.05 0.17 0.06 -0.04 4.32 4.57 1xhhA12 THR 87 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1xhhA12 GLY 88 H 0.05 0.19 0.34 -0.55 8.43 8.46 1xhhA12 GLY 88 HA2 -0.64 0.03 0.37 -0.51 4.01 3.26 1xhhA12 GLY 88 HA3 -0.24 0.14 0.46 -0.51 4.01 3.85 1xhhA12 TRP 89 H -0.51 0.18 0.17 -0.55 7.97 7.26 1xhhA12 TRP 89 HA -0.04 0.18 0.89 -0.75 4.62 4.89 1xhhA12 TRP 89 HB2 -0.01 -0.00 -0.11 -0.04 3.23 3.07 1xhhA12 TRP 89 HB3 -0.05 0.01 -0.21 -0.04 3.23 2.94 1xhhA12 TRP 89 HD1 -0.02 0.11 -0.47 -0.04 7.22 6.79 1xhhA12 TRP 89 HE1 0.01 0.02 -0.10 -0.04 10.20 10.09 1xhhA12 TRP 89 HE3 0.02 -0.01 -0.04 -0.04 7.59 7.52 1xhhA12 TRP 89 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.43 1xhhA12 TRP 89 HZ3 0.02 0.02 0.00 -0.04 7.13 7.14 1xhhA12 TRP 89 HH2 0.02 0.03 0.00 -0.04 7.19 7.20 1xhhA12 VAL 90 H 0.16 0.34 0.03 -0.55 8.24 8.21 1xhhA12 VAL 90 HA 0.08 0.13 0.79 -0.75 4.13 4.38 1xhhA12 VAL 90 HB 0.05 0.03 0.13 -0.04 2.12 2.29 1xhhA12 VAL 90 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 1xhhA12 VAL 90 HG23 0.04 -0.01 -0.31 -0.04 0.95 0.63 1xhhA12 LEU 91 H 0.09 0.16 -0.01 -0.55 8.37 8.07 1xhhA12 LEU 91 HA 0.06 0.13 0.44 -0.75 4.35 4.23 1xhhA12 LEU 91 HB2 0.10 -0.03 0.05 -0.04 1.64 1.71 1xhhA12 LEU 91 HB3 0.07 0.02 0.09 -0.04 1.64 1.78 1xhhA12 LEU 91 HG 0.05 0.08 0.05 -0.04 1.64 1.78 1xhhA12 LEU 91 HD13 0.06 -0.01 0.03 -0.04 0.93 0.97 1xhhA12 LEU 91 HD23 0.04 0.00 0.03 -0.04 0.89 0.92