============================================================================= 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 -1.627 3.954 -9.558 -99.200 -91.000 PHE 4 1.000 5.923 1.141 -12.469 -99.200 -91.000 HIS 23 0.900 9.256 1.184 7.428 -99.200 -91.000 TRP 29 1.040 8.153 -4.530 0.213 -99.200 -91.000 TRP6 29 1.020 9.688 -2.689 0.208 -99.200 -91.000 TYR 56 0.840 -12.869 5.893 -1.326 -99.200 -91.000 TYR 72 0.840 -6.882 -3.198 -1.196 -99.200 -91.000 TRP 89 1.040 -12.668 -4.404 2.465 -99.200 -91.000 TRP6 89 1.020 -13.494 -5.455 4.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhhA4 GLN 1 HA 0.05 -0.04 0.21 -0.75 4.36 3.82 1xhhA4 GLN 1 HB2 0.04 0.05 0.11 -0.04 2.15 2.32 1xhhA4 GLN 1 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 1xhhA4 GLN 1 HG2 0.02 -0.04 0.04 -0.04 2.40 2.39 1xhhA4 GLN 1 HG3 0.03 -0.03 0.09 -0.04 2.39 2.43 1xhhA4 GLN 1 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 1xhhA4 GLN 1 HE22 0.02 -0.05 -0.00 -0.04 7.69 7.61 1xhhA4 CYS 2 H 0.08 0.21 0.17 -0.55 8.50 8.41 1xhhA4 CYS 2 HA 0.06 0.06 0.72 -0.75 4.58 4.67 1xhhA4 CYS 2 HB2 0.02 0.10 -0.30 -0.04 2.97 2.74 1xhhA4 CYS 2 HB3 0.05 -0.04 -0.14 -0.04 2.97 2.80 1xhhA4 TYR 3 H 0.06 0.42 0.24 -0.55 8.29 8.46 1xhhA4 TYR 3 HA 0.07 0.15 0.96 -0.75 4.56 4.98 1xhhA4 TYR 3 HB2 0.03 -0.00 -0.03 -0.04 3.06 3.01 1xhhA4 TYR 3 HB3 -0.01 0.01 0.14 -0.04 2.98 3.08 1xhhA4 TYR 3 HD2 0.04 0.01 -0.01 -0.04 7.15 7.14 1xhhA4 TYR 3 HE2 0.05 -0.03 0.04 -0.04 6.85 6.87 1xhhA4 PHE 4 H -0.49 0.20 0.20 -0.55 8.34 7.69 1xhhA4 PHE 4 HA -0.11 0.10 0.98 -0.75 4.62 4.84 1xhhA4 PHE 4 HB2 -0.21 -0.00 0.09 -0.04 3.15 2.99 1xhhA4 PHE 4 HB3 -0.16 0.02 -0.07 -0.04 3.06 2.81 1xhhA4 PHE 4 HD2 -0.07 0.00 -0.17 -0.04 7.28 7.00 1xhhA4 PHE 4 HE2 -0.05 -0.01 -0.12 -0.04 7.38 7.16 1xhhA4 PHE 4 HZ -0.05 -0.01 -0.08 -0.04 7.32 7.14 1xhhA4 ILE 5 H -0.02 0.50 0.25 -0.55 8.25 8.43 1xhhA4 ILE 5 HA 0.02 0.19 0.97 -0.75 4.18 4.60 1xhhA4 ILE 5 HB 0.04 0.08 0.24 -0.04 1.89 2.21 1xhhA4 ILE 5 HG12 0.28 0.05 -0.09 -0.04 1.49 1.69 1xhhA4 ILE 5 HG13 0.14 -0.10 -0.54 -0.04 1.21 0.67 1xhhA4 ILE 5 HG23 0.08 0.00 -0.01 -0.04 0.93 0.96 1xhhA4 ILE 5 HD13 0.15 -0.02 -0.03 -0.04 0.88 0.93 1xhhA4 PRO 6 HA 0.06 -0.02 0.53 -0.51 4.44 4.50 1xhhA4 PRO 6 HB2 0.03 0.10 -0.03 -0.04 2.28 2.33 1xhhA4 PRO 6 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1xhhA4 PRO 6 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 1xhhA4 PRO 6 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1xhhA4 PRO 6 HD2 0.04 0.10 0.24 -0.04 3.68 4.02 1xhhA4 PRO 6 HD3 0.02 0.17 0.09 -0.04 3.65 3.89 1xhhA4 ASN 7 H 0.04 0.24 0.29 -0.55 8.53 8.55 1xhhA4 ASN 7 HA 0.04 -0.01 0.44 -0.75 4.76 4.48 1xhhA4 ASN 7 HB2 0.03 -0.03 -0.18 -0.04 2.88 2.67 1xhhA4 ASN 7 HB3 0.03 0.04 -0.04 -0.04 2.79 2.78 1xhhA4 ASN 7 HD21 0.04 0.00 0.02 -0.04 7.03 7.05 1xhhA4 ASN 7 HD22 0.03 0.00 -0.15 -0.04 7.74 7.59 1xhhA4 GLN 8 H 0.04 0.08 0.25 -0.55 8.47 8.30 1xhhA4 GLN 8 HA 0.03 0.17 0.74 -0.75 4.36 4.55 1xhhA4 GLN 8 HB2 0.03 -0.04 0.02 -0.04 2.15 2.11 1xhhA4 GLN 8 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 1xhhA4 GLN 8 HG2 0.03 -0.09 0.06 -0.04 2.40 2.37 1xhhA4 GLN 8 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.34 1xhhA4 GLN 8 HE21 0.04 0.14 0.06 -0.04 6.97 7.17 1xhhA4 GLN 8 HE22 0.05 -0.00 0.12 -0.04 7.69 7.82 1xhhA4 SER 9 H 0.03 0.02 0.09 -0.55 8.46 8.05 1xhhA4 SER 9 HA 0.02 0.11 0.74 -0.75 4.49 4.61 1xhhA4 SER 9 HB2 0.03 -0.04 0.03 -0.04 3.95 3.93 1xhhA4 SER 9 HB3 0.03 -0.02 -0.08 -0.04 3.93 3.82 1xhhA4 LEU 10 H 0.02 0.06 0.08 -0.55 8.37 7.98 1xhhA4 LEU 10 HA 0.02 0.22 0.65 -0.75 4.35 4.48 1xhhA4 LEU 10 HB2 0.01 -0.23 0.18 -0.04 1.64 1.56 1xhhA4 LEU 10 HB3 0.01 0.08 0.03 -0.04 1.64 1.72 1xhhA4 LEU 10 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 1xhhA4 LEU 10 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1xhhA4 LEU 10 HD23 0.02 0.02 -0.29 -0.04 0.89 0.59 1xhhA4 LYS 11 H 0.02 0.01 0.07 -0.55 8.42 7.96 1xhhA4 LYS 11 HA 0.01 0.03 0.35 -0.75 4.32 3.96 1xhhA4 LYS 11 HB2 0.02 0.14 -0.57 -0.04 1.87 1.43 1xhhA4 LYS 11 HB3 0.02 -0.12 -0.05 -0.04 1.79 1.61 1xhhA4 LYS 11 HG2 0.02 0.00 -0.13 -0.04 1.46 1.32 1xhhA4 LYS 11 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 1xhhA4 LYS 11 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1xhhA4 LYS 11 HD3 0.02 -0.06 -0.25 -0.04 1.68 1.34 1xhhA4 LYS 11 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 1xhhA4 LYS 11 HE3 0.01 0.03 -0.03 -0.04 2.99 2.97 1xhhA4 PRO 12 HA 0.01 0.06 0.34 -0.51 4.44 4.35 1xhhA4 PRO 12 HB2 0.01 0.07 -0.04 -0.04 2.28 2.27 1xhhA4 PRO 12 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1xhhA4 PRO 12 HG2 0.01 0.05 0.04 -0.04 2.03 2.08 1xhhA4 PRO 12 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1xhhA4 PRO 12 HD2 0.01 0.08 0.16 -0.04 3.68 3.90 1xhhA4 PRO 12 HD3 0.01 0.11 0.15 -0.04 3.65 3.87 1xhhA4 ASN 13 H 0.02 -0.03 -0.49 -0.55 8.53 7.48 1xhhA4 ASN 13 HA 0.03 0.16 0.36 -0.75 4.76 4.54 1xhhA4 ASN 13 HB2 0.03 -0.08 0.16 -0.04 2.88 2.95 1xhhA4 ASN 13 HB3 0.02 0.19 0.27 -0.04 2.79 3.23 1xhhA4 ASN 13 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1xhhA4 ASN 13 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 1xhhA4 GLU 14 H 0.03 0.44 0.11 -0.55 8.60 8.64 1xhhA4 GLU 14 HA 0.05 0.04 0.91 -0.75 4.29 4.53 1xhhA4 GLU 14 HB2 0.03 0.01 -0.12 -0.04 2.09 1.96 1xhhA4 GLU 14 HB3 0.04 -0.03 -0.09 -0.04 1.99 1.87 1xhhA4 GLU 14 HG2 0.02 0.04 -0.13 -0.04 2.34 2.22 1xhhA4 GLU 14 HG3 0.02 -0.06 -0.50 -0.04 2.34 1.76 1xhhA4 CYS 15 H 0.08 0.43 0.08 -0.55 8.50 8.54 1xhhA4 CYS 15 HA 0.08 0.19 0.81 -0.75 4.58 4.91 1xhhA4 CYS 15 HB2 0.18 0.17 -0.07 -0.04 2.97 3.20 1xhhA4 CYS 15 HB3 0.19 -0.06 -0.03 -0.04 2.97 3.03 1xhhA4 GLN 16 H 0.06 0.20 0.02 -0.55 8.47 8.20 1xhhA4 GLN 16 HA 0.06 0.23 0.72 -0.75 4.36 4.61 1xhhA4 GLN 16 HB2 0.04 -0.09 0.06 -0.04 2.15 2.12 1xhhA4 GLN 16 HB3 0.04 0.11 0.01 -0.04 2.02 2.13 1xhhA4 GLN 16 HG2 0.03 0.02 -0.06 -0.04 2.40 2.35 1xhhA4 GLN 16 HG3 0.05 0.04 -0.07 -0.04 2.39 2.37 1xhhA4 GLN 16 HE21 0.03 0.04 -0.16 -0.04 6.97 6.85 1xhhA4 GLN 16 HE22 0.03 -0.01 -0.24 -0.04 7.69 7.44 1xhhA4 ASP 17 H 0.04 0.45 0.13 -0.55 8.40 8.48 1xhhA4 ASP 17 HA 0.05 0.12 0.68 -0.75 4.63 4.72 1xhhA4 ASP 17 HB2 0.06 0.03 -0.40 -0.04 2.71 2.37 1xhhA4 ASP 17 HB3 0.04 -0.07 -0.12 -0.04 2.70 2.51 1xhhA4 LEU 18 H 0.04 0.15 0.11 -0.55 8.37 8.13 1xhhA4 LEU 18 HA 0.03 0.07 0.30 -0.75 4.35 4.00 1xhhA4 LEU 18 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 1xhhA4 LEU 18 HB3 0.02 -0.04 0.08 -0.04 1.64 1.66 1xhhA4 LEU 18 HG 0.03 -0.07 -0.43 -0.04 1.64 1.13 1xhhA4 LEU 18 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 1xhhA4 LEU 18 HD23 0.04 0.03 0.03 -0.04 0.89 0.94 1xhhA4 LYS 19 H 0.01 0.05 0.12 -0.55 8.42 8.05 1xhhA4 LYS 19 HA 0.02 0.26 0.85 -0.75 4.32 4.70 1xhhA4 LYS 19 HB2 0.02 -0.07 -0.02 -0.04 1.87 1.76 1xhhA4 LYS 19 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.75 1xhhA4 LYS 19 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.40 1xhhA4 LYS 19 HG3 0.01 -0.00 0.17 -0.04 1.46 1.60 1xhhA4 LYS 19 HD2 0.02 0.01 -0.02 -0.04 1.69 1.67 1xhhA4 LYS 19 HD3 0.02 0.18 0.07 -0.04 1.68 1.91 1xhhA4 LYS 19 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1xhhA4 LYS 19 HE3 0.02 -0.00 0.03 -0.04 2.99 2.99 1xhhA4 GLY 20 H 0.01 0.06 0.03 -0.55 8.43 7.98 1xhhA4 GLY 20 HA2 0.00 0.24 0.79 -0.51 4.01 4.53 1xhhA4 GLY 20 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.77 1xhhA4 VAL 21 H 0.01 0.28 0.01 -0.55 8.24 7.99 1xhhA4 VAL 21 HA -0.04 0.17 0.90 -0.75 4.13 4.42 1xhhA4 VAL 21 HB 0.02 -0.11 0.16 -0.04 2.12 2.16 1xhhA4 VAL 21 HG13 0.00 0.02 -0.09 -0.04 0.97 0.87 1xhhA4 VAL 21 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.66 1xhhA4 SER 22 H -0.01 0.18 0.00 -0.55 8.46 8.09 1xhhA4 SER 22 HA 0.07 0.11 0.46 -0.75 4.49 4.38 1xhhA4 SER 22 HB2 0.05 -0.04 -0.01 -0.04 3.95 3.91 1xhhA4 SER 22 HB3 0.04 0.08 -0.49 -0.04 3.93 3.52 1xhhA4 HIS 23 H 0.14 0.44 0.16 -0.55 8.41 8.61 1xhhA4 HIS 23 HA -0.03 0.16 0.73 -0.75 4.63 4.74 1xhhA4 HIS 23 HB2 -0.06 -0.08 -0.09 -0.04 3.26 2.99 1xhhA4 HIS 23 HB3 -0.10 0.14 -0.05 -0.04 3.20 3.15 1xhhA4 HIS 23 HD2 -0.23 -0.00 -0.01 -0.04 6.97 6.68 1xhhA4 HIS 23 HE1 -0.06 -0.03 0.04 -0.04 7.75 7.65 1xhhA4 PRO 24 HA 0.02 0.01 0.52 -0.51 4.44 4.47 1xhhA4 PRO 24 HB2 -0.02 0.17 0.04 -0.04 2.28 2.44 1xhhA4 PRO 24 HB3 -0.03 0.01 0.15 -0.04 2.02 2.11 1xhhA4 PRO 24 HG2 -0.13 0.04 0.10 -0.04 2.03 2.00 1xhhA4 PRO 24 HG3 -0.12 0.02 0.10 -0.04 2.03 1.98 1xhhA4 PRO 24 HD2 -0.37 0.10 0.22 -0.04 3.68 3.59 1xhhA4 PRO 24 HD3 -0.23 0.13 0.18 -0.04 3.65 3.68 1xhhA4 LEU 25 H 0.05 0.48 0.15 -0.55 8.37 8.50 1xhhA4 LEU 25 HA 0.14 0.03 0.22 -0.75 4.35 3.98 1xhhA4 LEU 25 HB2 0.05 0.03 -0.25 -0.04 1.64 1.43 1xhhA4 LEU 25 HB3 0.06 0.01 -0.09 -0.04 1.64 1.58 1xhhA4 LEU 25 HG 0.08 0.07 -0.32 -0.04 1.64 1.43 1xhhA4 LEU 25 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1xhhA4 LEU 25 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.84 1xhhA4 ASN 26 H 0.13 0.11 -0.00 -0.55 8.53 8.22 1xhhA4 ASN 26 HA 0.07 0.02 0.37 -0.75 4.76 4.47 1xhhA4 ASN 26 HB2 0.12 -0.07 -0.01 -0.04 2.88 2.89 1xhhA4 ASN 26 HB3 0.07 0.14 0.20 -0.04 2.79 3.16 1xhhA4 ASN 26 HD21 0.03 -0.02 -0.12 -0.04 7.03 6.88 1xhhA4 ASN 26 HD22 0.03 -0.06 -0.11 -0.04 7.74 7.56 1xhhA4 SER 27 H 0.31 0.25 0.11 -0.55 8.46 8.58 1xhhA4 SER 27 HA 0.05 0.10 0.53 -0.75 4.49 4.41 1xhhA4 SER 27 HB2 0.15 0.08 0.02 -0.04 3.95 4.15 1xhhA4 SER 27 HB3 0.05 -0.14 0.27 -0.04 3.93 4.07 1xhhA4 VAL 28 H 0.00 0.15 0.21 -0.55 8.24 8.05 1xhhA4 VAL 28 HA -0.83 0.18 1.03 -0.75 4.13 3.75 1xhhA4 VAL 28 HB -0.30 -0.10 0.12 -0.04 2.12 1.80 1xhhA4 VAL 28 HG13 -0.08 0.00 0.06 -0.04 0.97 0.91 1xhhA4 VAL 28 HG23 -0.32 0.05 -0.05 -0.04 0.95 0.58 1xhhA4 TRP 29 H -0.94 0.56 0.34 -0.55 7.97 7.39 1xhhA4 TRP 29 HA -0.01 0.10 0.74 -0.75 4.62 4.70 1xhhA4 TRP 29 HB2 -0.02 -0.02 -0.05 -0.04 3.23 3.10 1xhhA4 TRP 29 HB3 -0.01 0.09 -0.11 -0.04 3.23 3.16 1xhhA4 TRP 29 HD1 -0.04 -0.09 -0.08 -0.04 7.22 6.98 1xhhA4 TRP 29 HE1 -0.05 -0.05 -0.03 -0.04 10.20 10.03 1xhhA4 TRP 29 HE3 -0.00 0.01 -0.48 -0.04 7.59 7.08 1xhhA4 TRP 29 HZ2 -0.04 -0.03 -0.14 -0.04 7.44 7.20 1xhhA4 TRP 29 HZ3 0.01 -0.03 -0.01 -0.04 7.13 7.06 1xhhA4 TRP 29 HH2 0.01 0.01 -0.11 -0.04 7.19 7.05 1xhhA4 LYS 30 H 0.12 0.22 0.15 -0.55 8.42 8.36 1xhhA4 LYS 30 HA 0.03 0.10 1.10 -0.75 4.32 4.80 1xhhA4 LYS 30 HB2 -0.03 -0.04 0.01 -0.04 1.87 1.77 1xhhA4 LYS 30 HB3 0.02 -0.01 0.19 -0.04 1.79 1.95 1xhhA4 LYS 30 HG2 0.01 0.26 -0.08 -0.04 1.46 1.61 1xhhA4 LYS 30 HG3 -0.01 0.01 0.13 -0.04 1.46 1.56 1xhhA4 LYS 30 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 1xhhA4 LYS 30 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1xhhA4 LYS 30 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1xhhA4 LYS 30 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xhhA4 THR 31 H 0.07 0.38 0.21 -0.55 8.28 8.39 1xhhA4 THR 31 HA 0.05 0.14 0.49 -0.75 4.39 4.32 1xhhA4 THR 31 HB 0.01 0.02 0.19 -0.04 4.32 4.50 1xhhA4 THR 31 HG23 0.07 0.04 -0.05 -0.04 1.22 1.24 1xhhA4 LYS 32 H 0.01 0.18 0.13 -0.55 8.42 8.18 1xhhA4 LYS 32 HA 0.01 0.19 0.60 -0.75 4.32 4.37 1xhhA4 LYS 32 HB2 0.00 0.02 0.16 -0.04 1.87 2.00 1xhhA4 LYS 32 HB3 -0.00 0.01 0.25 -0.04 1.79 2.00 1xhhA4 LYS 32 HG2 0.00 0.03 -0.03 -0.04 1.46 1.43 1xhhA4 LYS 32 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 1xhhA4 LYS 32 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 1xhhA4 LYS 32 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1xhhA4 LYS 32 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1xhhA4 LYS 32 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1xhhA4 ASP 33 H 0.01 0.55 -0.05 -0.55 8.40 8.36 1xhhA4 ASP 33 HA 0.00 0.05 0.22 -0.75 4.63 4.14 1xhhA4 ASP 33 HB2 0.00 -0.05 -0.19 -0.04 2.71 2.43 1xhhA4 ASP 33 HB3 0.00 0.19 -0.00 -0.04 2.70 2.85 1xhhA4 CYS 34 H 0.00 -0.15 -1.18 -0.55 8.50 6.62 1xhhA4 CYS 34 HA -0.01 0.17 0.61 -0.75 4.58 4.60 1xhhA4 CYS 34 HB2 -0.01 -0.16 0.03 -0.04 2.97 2.79 1xhhA4 CYS 34 HB3 -0.03 -0.05 -0.00 -0.04 2.97 2.84 1xhhA4 GLU 35 H 0.00 0.03 -0.05 -0.55 8.60 8.04 1xhhA4 GLU 35 HA -0.01 0.19 0.58 -0.75 4.29 4.29 1xhhA4 GLU 35 HB2 -0.06 0.12 -0.13 -0.04 2.09 1.98 1xhhA4 GLU 35 HB3 0.00 -0.13 -0.13 -0.04 1.99 1.70 1xhhA4 GLU 35 HG2 0.05 -0.04 -0.21 -0.04 2.34 2.11 1xhhA4 GLU 35 HG3 -0.02 0.08 0.17 -0.04 2.34 2.53 1xhhA4 GLU 36 H -0.01 0.50 0.29 -0.55 8.60 8.83 1xhhA4 GLU 36 HA -0.02 0.08 0.91 -0.75 4.29 4.50 1xhhA4 GLU 36 HB2 -0.03 0.04 -0.16 -0.04 2.09 1.90 1xhhA4 GLU 36 HB3 -0.05 -0.03 0.14 -0.04 1.99 2.00 1xhhA4 GLU 36 HG2 -0.14 -0.04 -0.21 -0.04 2.34 1.91 1xhhA4 GLU 36 HG3 -0.11 0.02 0.08 -0.04 2.34 2.29 1xhhA4 CYS 37 H -0.27 0.51 0.34 -0.55 8.50 8.53 1xhhA4 CYS 37 HA -0.22 0.22 1.05 -0.75 4.58 4.87 1xhhA4 CYS 37 HB2 0.33 -0.06 0.02 -0.04 2.97 3.22 1xhhA4 CYS 37 HB3 0.01 0.03 -0.02 -0.04 2.97 2.94 1xhhA4 THR 38 H -0.37 0.84 0.44 -0.55 8.28 8.65 1xhhA4 THR 38 HA -0.80 0.08 1.04 -0.75 4.39 3.96 1xhhA4 THR 38 HB -0.28 -0.01 0.05 -0.04 4.32 4.04 1xhhA4 THR 38 HG23 -0.29 0.03 -0.23 -0.04 1.22 0.70 1xhhA4 CYS 39 H -0.39 0.20 0.03 -0.55 8.50 7.80 1xhhA4 CYS 39 HA -0.09 0.17 0.96 -0.75 4.58 4.86 1xhhA4 CYS 39 HB2 -0.04 0.14 0.15 -0.04 2.97 3.18 1xhhA4 CYS 39 HB3 0.04 -0.01 0.05 -0.04 2.97 3.01 1xhhA4 GLY 40 H -0.06 0.35 0.36 -0.55 8.43 8.54 1xhhA4 GLY 40 HA2 -0.02 0.01 0.60 -0.51 4.01 4.10 1xhhA4 GLY 40 HA3 0.01 -0.04 0.47 -0.51 4.01 3.95 1xhhA4 GLN 41 H 0.01 0.16 0.23 -0.55 8.47 8.31 1xhhA4 GLN 41 HA 0.02 0.12 0.33 -0.75 4.36 4.07 1xhhA4 GLN 41 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 1xhhA4 GLN 41 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 1xhhA4 GLN 41 HG2 0.02 0.05 0.09 -0.04 2.40 2.51 1xhhA4 GLN 41 HG3 0.01 -0.01 0.16 -0.04 2.39 2.51 1xhhA4 GLN 41 HE21 0.00 -0.02 0.08 -0.04 6.97 7.00 1xhhA4 GLN 41 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 1xhhA4 ASP 42 H 0.02 -0.28 -1.11 -0.55 8.40 6.49 1xhhA4 ASP 42 HA 0.02 0.24 0.88 -0.75 4.63 5.02 1xhhA4 ASP 42 HB2 0.01 -0.02 -0.13 -0.04 2.71 2.53 1xhhA4 ASP 42 HB3 0.02 -0.05 -0.06 -0.04 2.70 2.57 1xhhA4 ALA 43 H 0.04 -0.01 0.11 -0.55 8.40 7.99 1xhhA4 ALA 43 HA 0.05 -0.14 0.76 -0.75 4.34 4.26 1xhhA4 ALA 43 HB3 0.14 0.02 -0.12 -0.04 1.41 1.41 1xhhA4 ILE 44 H 0.04 0.79 0.32 -0.55 8.25 8.85 1xhhA4 ILE 44 HA -0.08 0.03 1.15 -0.75 4.18 4.52 1xhhA4 ILE 44 HB 0.00 0.02 0.19 -0.04 1.89 2.07 1xhhA4 ILE 44 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 1xhhA4 ILE 44 HG13 0.03 -0.08 -0.20 -0.04 1.21 0.91 1xhhA4 ILE 44 HG23 -0.03 0.00 -0.02 -0.04 0.93 0.84 1xhhA4 ILE 44 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1xhhA4 SER 45 H -0.26 0.24 0.27 -0.55 8.46 8.16 1xhhA4 SER 45 HA -0.50 0.20 1.14 -0.75 4.49 4.58 1xhhA4 SER 45 HB2 -2.17 -0.03 0.01 -0.04 3.95 1.72 1xhhA4 SER 45 HB3 -0.60 -0.07 0.11 -0.04 3.93 3.33 1xhhA4 CYS 46 H -0.19 0.67 0.39 -0.55 8.50 8.82 1xhhA4 CYS 46 HA -0.14 0.16 0.98 -0.75 4.58 4.83 1xhhA4 CYS 46 HB2 -0.00 -0.04 0.07 -0.04 2.97 2.96 1xhhA4 CYS 46 HB3 -0.01 0.03 0.06 -0.04 2.97 3.01 1xhhA4 CYS 47 H -0.07 0.51 0.34 -0.55 8.50 8.73 1xhhA4 CYS 47 HA 0.02 0.09 1.08 -0.75 4.58 5.02 1xhhA4 CYS 47 HB2 -0.02 -0.06 0.01 -0.04 2.97 2.87 1xhhA4 CYS 47 HB3 0.01 0.41 0.25 -0.04 2.97 3.59 1xhhA4 ASN 48 H 0.06 0.24 0.19 -0.55 8.53 8.46 1xhhA4 ASN 48 HA 0.02 0.08 0.95 -0.75 4.76 5.05 1xhhA4 ASN 48 HB2 0.27 0.07 0.01 -0.04 2.88 3.20 1xhhA4 ASN 48 HB3 0.06 -0.04 -0.03 -0.04 2.79 2.73 1xhhA4 ASN 48 HD21 0.09 -0.01 -0.04 -0.04 7.03 7.03 1xhhA4 ASN 48 HD22 0.10 0.09 -0.06 -0.04 7.74 7.83 1xhhA4 THR 49 H 0.07 0.03 0.19 -0.55 8.28 8.02 1xhhA4 THR 49 HA 0.05 0.18 0.82 -0.75 4.39 4.69 1xhhA4 THR 49 HB 0.02 -0.03 0.02 -0.04 4.32 4.29 1xhhA4 THR 49 HG23 0.02 -0.04 -0.29 -0.04 1.22 0.87 1xhhA4 ALA 50 H 0.09 -0.09 0.20 -0.55 8.40 8.06 1xhhA4 ALA 50 HA 0.04 0.03 0.40 -0.75 4.34 4.05 1xhhA4 ALA 50 HB3 0.08 -0.02 0.01 -0.04 1.41 1.44 1xhhA4 ALA 51 H 0.01 0.00 0.09 -0.55 8.40 7.95 1xhhA4 ALA 51 HA 0.01 0.21 0.24 -0.75 4.34 4.04 1xhhA4 ALA 51 HB3 0.06 -0.07 -0.09 -0.04 1.41 1.28 1xhhA4 ILE 52 H -0.03 0.23 0.21 -0.55 8.25 8.11 1xhhA4 ILE 52 HA -0.92 0.21 0.87 -0.75 4.18 3.58 1xhhA4 ILE 52 HB -0.11 -0.04 0.08 -0.04 1.89 1.78 1xhhA4 ILE 52 HG12 -0.11 -0.05 -0.09 -0.04 1.49 1.20 1xhhA4 ILE 52 HG13 -0.32 0.21 -0.35 -0.04 1.21 0.71 1xhhA4 ILE 52 HG23 -0.19 0.02 -0.09 -0.04 0.93 0.62 1xhhA4 ILE 52 HD13 -0.04 -0.05 -0.09 -0.04 0.88 0.66 1xhhA4 PRO 53 HA 0.06 0.07 0.38 -0.51 4.44 4.43 1xhhA4 PRO 53 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 1xhhA4 PRO 53 HB3 0.10 -0.05 -0.00 -0.04 2.02 2.03 1xhhA4 PRO 53 HG2 -0.00 0.05 0.03 -0.04 2.03 2.07 1xhhA4 PRO 53 HG3 0.25 0.01 -0.07 -0.04 2.03 2.19 1xhhA4 PRO 53 HD2 -0.56 0.14 0.17 -0.04 3.68 3.38 1xhhA4 PRO 53 HD3 -0.62 0.14 0.07 -0.04 3.65 3.20 1xhhA4 THR 54 H -0.07 0.71 0.49 -0.55 8.28 8.86 1xhhA4 THR 54 HA 0.03 0.21 0.85 -0.75 4.39 4.72 1xhhA4 THR 54 HB -0.01 -0.10 0.14 -0.04 4.32 4.31 1xhhA4 THR 54 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 1xhhA4 GLY 55 H -0.01 0.17 0.10 -0.55 8.43 8.14 1xhhA4 GLY 55 HA2 -0.03 0.02 0.27 -0.51 4.01 3.76 1xhhA4 GLY 55 HA3 -0.04 0.03 0.28 -0.51 4.01 3.78 1xhhA4 TYR 56 H 0.09 -0.09 -1.29 -0.55 8.29 6.44 1xhhA4 TYR 56 HA -0.04 0.23 0.61 -0.75 4.56 4.60 1xhhA4 TYR 56 HB2 -0.03 -0.07 -0.08 -0.04 3.06 2.83 1xhhA4 TYR 56 HB3 -0.03 0.06 -0.10 -0.04 2.98 2.88 1xhhA4 TYR 56 HD2 -0.01 0.15 -0.13 -0.04 7.15 7.11 1xhhA4 TYR 56 HE2 -0.00 -0.07 -0.15 -0.04 6.85 6.59 1xhhA4 ASP 57 H -0.14 0.34 0.08 -0.55 8.40 8.13 1xhhA4 ASP 57 HA -0.56 0.10 0.72 -0.75 4.63 4.14 1xhhA4 ASP 57 HB2 -0.12 0.01 0.07 -0.04 2.71 2.62 1xhhA4 ASP 57 HB3 -0.16 0.01 -0.03 -0.04 2.70 2.48 1xhhA4 THR 58 H -0.41 0.16 -0.13 -0.55 8.28 7.36 1xhhA4 THR 58 HA -0.06 0.21 0.75 -0.75 4.39 4.54 1xhhA4 THR 58 HB 0.05 0.01 0.07 -0.04 4.32 4.41 1xhhA4 THR 58 HG23 0.08 -0.00 -0.22 -0.04 1.22 1.03 1xhhA4 ASN 59 H 0.04 0.02 0.01 -0.55 8.53 8.06 1xhhA4 ASN 59 HA -0.01 0.25 0.82 -0.75 4.76 5.06 1xhhA4 ASN 59 HB2 0.02 -0.07 -0.03 -0.04 2.88 2.76 1xhhA4 ASN 59 HB3 0.03 -0.03 0.06 -0.04 2.79 2.80 1xhhA4 ASN 59 HD21 -0.01 0.33 -0.14 -0.04 7.03 7.16 1xhhA4 ASN 59 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1xhhA4 LYS 60 H 0.07 -0.03 0.10 -0.55 8.42 8.01 1xhhA4 LYS 60 HA 0.08 0.28 0.91 -0.75 4.32 4.83 1xhhA4 LYS 60 HB2 0.05 -0.23 0.21 -0.04 1.87 1.86 1xhhA4 LYS 60 HB3 0.05 0.10 0.10 -0.04 1.79 2.01 1xhhA4 LYS 60 HG2 0.04 0.10 0.01 -0.04 1.46 1.57 1xhhA4 LYS 60 HG3 0.03 -0.04 -0.54 -0.04 1.46 0.87 1xhhA4 LYS 60 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 1xhhA4 LYS 60 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.67 1xhhA4 LYS 60 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1xhhA4 LYS 60 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1xhhA4 CYS 61 H 0.07 -0.06 0.21 -0.55 8.50 8.17 1xhhA4 CYS 61 HA 0.04 -0.19 0.55 -0.75 4.58 4.22 1xhhA4 CYS 61 HB2 0.17 0.17 -0.22 -0.04 2.97 3.05 1xhhA4 CYS 61 HB3 -0.02 0.16 0.26 -0.04 2.97 3.32 1xhhA4 GLN 62 H -0.02 0.41 0.29 -0.55 8.47 8.61 1xhhA4 GLN 62 HA -0.01 0.29 0.80 -0.75 4.36 4.69 1xhhA4 GLN 62 HB2 -0.00 -0.11 -0.10 -0.04 2.15 1.89 1xhhA4 GLN 62 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1xhhA4 GLN 62 HG2 0.02 0.07 -0.03 -0.04 2.40 2.42 1xhhA4 GLN 62 HG3 0.02 0.17 -0.63 -0.04 2.39 1.91 1xhhA4 GLN 62 HE21 0.01 -0.03 -0.38 -0.04 6.97 6.53 1xhhA4 GLN 62 HE22 0.02 0.02 -0.19 -0.04 7.69 7.49 1xhhA4 LYS 63 H -0.01 0.20 0.12 -0.55 8.42 8.18 1xhhA4 LYS 63 HA 0.01 0.28 1.14 -0.75 4.32 4.99 1xhhA4 LYS 63 HB2 0.13 -0.02 0.13 -0.04 1.87 2.08 1xhhA4 LYS 63 HB3 0.22 0.08 0.08 -0.04 1.79 2.13 1xhhA4 LYS 63 HG2 -0.11 0.05 -0.39 -0.04 1.46 0.97 1xhhA4 LYS 63 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.33 1xhhA4 LYS 63 HD2 0.04 0.00 -0.01 -0.04 1.69 1.69 1xhhA4 LYS 63 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.62 1xhhA4 LYS 63 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1xhhA4 LYS 63 HE3 0.06 0.05 -0.02 -0.04 2.99 3.04 1xhhA4 ILE 64 H -0.01 0.41 0.02 -0.55 8.25 8.12 1xhhA4 ILE 64 HA -0.09 0.18 0.85 -0.75 4.18 4.37 1xhhA4 ILE 64 HB -0.04 -0.04 -0.12 -0.04 1.89 1.64 1xhhA4 ILE 64 HG12 -0.03 0.06 -0.13 -0.04 1.49 1.34 1xhhA4 ILE 64 HG13 -0.02 -0.09 -0.39 -0.04 1.21 0.67 1xhhA4 ILE 64 HG23 -0.08 -0.00 -0.30 -0.04 0.93 0.51 1xhhA4 ILE 64 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 1xhhA4 LEU 65 H -0.19 0.18 0.09 -0.55 8.37 7.91 1xhhA4 LEU 65 HA -0.47 0.19 1.00 -0.75 4.35 4.31 1xhhA4 LEU 65 HB2 -0.59 0.01 0.03 -0.04 1.64 1.05 1xhhA4 LEU 65 HB3 -0.23 -0.07 0.12 -0.04 1.64 1.42 1xhhA4 LEU 65 HG -0.61 0.15 0.01 -0.04 1.64 1.15 1xhhA4 LEU 65 HD13 -0.19 0.02 0.11 -0.04 0.93 0.84 1xhhA4 LEU 65 HD23 -0.16 -0.00 -0.30 -0.04 0.89 0.38 1xhhA4 ASN 66 H -0.18 0.37 0.08 -0.55 8.53 8.26 1xhhA4 ASN 66 HA -0.10 0.10 0.58 -0.75 4.76 4.58 1xhhA4 ASN 66 HB2 -0.09 0.09 -0.03 -0.04 2.88 2.82 1xhhA4 ASN 66 HB3 -0.09 -0.09 0.03 -0.04 2.79 2.59 1xhhA4 ASN 66 HD21 -0.05 0.05 -0.03 -0.04 7.03 6.95 1xhhA4 ASN 66 HD22 -0.05 0.05 -0.07 -0.04 7.74 7.63 1xhhA4 LYS 67 H -0.08 0.25 0.16 -0.55 8.42 8.19 1xhhA4 LYS 67 HA -0.06 0.10 0.53 -0.75 4.32 4.13 1xhhA4 LYS 67 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 1xhhA4 LYS 67 HB3 -0.03 0.05 0.02 -0.04 1.79 1.79 1xhhA4 LYS 67 HG2 -0.08 0.05 -0.01 -0.04 1.46 1.39 1xhhA4 LYS 67 HG3 -0.07 -0.10 0.03 -0.04 1.46 1.28 1xhhA4 LYS 67 HD2 -0.07 0.02 -0.15 -0.04 1.69 1.45 1xhhA4 LYS 67 HD3 -0.05 0.02 -0.31 -0.04 1.68 1.30 1xhhA4 LYS 67 HE2 -0.09 0.03 -0.06 -0.04 2.99 2.84 1xhhA4 LYS 67 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1xhhA4 LYS 68 H -0.07 0.00 -0.38 -0.55 8.42 7.42 1xhhA4 LYS 68 HA -0.05 0.10 0.38 -0.75 4.32 4.00 1xhhA4 LYS 68 HB2 -0.06 -0.08 0.04 -0.04 1.87 1.73 1xhhA4 LYS 68 HB3 -0.04 0.08 -0.07 -0.04 1.79 1.72 1xhhA4 LYS 68 HG2 -0.05 -0.06 0.00 -0.04 1.46 1.31 1xhhA4 LYS 68 HG3 -0.05 0.03 -0.00 -0.04 1.46 1.40 1xhhA4 LYS 68 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.62 1xhhA4 LYS 68 HD3 -0.04 0.03 0.03 -0.04 1.68 1.66 1xhhA4 LYS 68 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1xhhA4 LYS 68 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1xhhA4 THR 69 H -0.07 0.05 -0.27 -0.55 8.28 7.44 1xhhA4 THR 69 HA -0.05 0.24 0.74 -0.75 4.39 4.57 1xhhA4 THR 69 HB -0.06 0.05 0.12 -0.04 4.32 4.38 1xhhA4 THR 69 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 1xhhA4 CYS 70 H -0.07 0.07 -0.39 -0.55 8.50 7.57 1xhhA4 CYS 70 HA -0.08 0.02 0.36 -0.75 4.58 4.13 1xhhA4 CYS 70 HB2 -0.06 0.16 0.08 -0.04 2.97 3.11 1xhhA4 CYS 70 HB3 -0.05 -0.01 0.13 -0.04 2.97 3.00 1xhhA4 THR 71 H -0.13 0.43 0.15 -0.55 8.28 8.17 1xhhA4 THR 71 HA -0.24 0.17 0.75 -0.75 4.39 4.32 1xhhA4 THR 71 HB -0.34 0.01 0.08 -0.04 4.32 4.03 1xhhA4 THR 71 HG23 -0.14 0.05 -0.52 -0.04 1.22 0.57 1xhhA4 TYR 72 H -0.34 0.15 0.14 -0.55 8.29 7.69 1xhhA4 TYR 72 HA -0.08 0.15 0.98 -0.75 4.56 4.85 1xhhA4 TYR 72 HB2 -0.25 -0.05 -0.03 -0.04 3.06 2.68 1xhhA4 TYR 72 HB3 0.09 -0.01 -0.09 -0.04 2.98 2.92 1xhhA4 TYR 72 HD2 -0.04 -0.06 -0.14 -0.04 7.15 6.87 1xhhA4 TYR 72 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.68 1xhhA4 THR 73 H -0.02 0.59 0.36 -0.55 8.28 8.67 1xhhA4 THR 73 HA 0.13 0.15 0.83 -0.75 4.39 4.75 1xhhA4 THR 73 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 1xhhA4 THR 73 HG23 -0.04 0.02 -0.31 -0.04 1.22 0.85 1xhhA4 VAL 74 H 0.04 0.24 0.19 -0.55 8.24 8.16 1xhhA4 VAL 74 HA -0.03 0.26 1.05 -0.75 4.13 4.65 1xhhA4 VAL 74 HB -0.05 -0.12 0.04 -0.04 2.12 1.95 1xhhA4 VAL 74 HG13 -0.27 0.02 0.06 -0.04 0.97 0.73 1xhhA4 VAL 74 HG23 -0.00 0.05 -0.33 -0.04 0.95 0.63 1xhhA4 VAL 75 H -0.03 0.36 0.22 -0.55 8.24 8.24 1xhhA4 VAL 75 HA -0.00 0.39 0.91 -0.75 4.13 4.68 1xhhA4 VAL 75 HB 0.00 0.02 0.05 -0.04 2.12 2.15 1xhhA4 VAL 75 HG13 -0.01 0.03 -0.24 -0.04 0.97 0.71 1xhhA4 VAL 75 HG23 -0.01 -0.03 -0.21 -0.04 0.95 0.67 1xhhA4 GLU 76 H 0.01 0.40 0.08 -0.55 8.60 8.54 1xhhA4 GLU 76 HA 0.02 0.07 0.97 -0.75 4.29 4.60 1xhhA4 GLU 76 HB2 0.02 0.32 0.04 -0.04 2.09 2.43 1xhhA4 GLU 76 HB3 0.02 -0.26 0.06 -0.04 1.99 1.77 1xhhA4 GLU 76 HG2 0.03 -0.17 0.08 -0.04 2.34 2.24 1xhhA4 GLU 76 HG3 0.03 0.04 -0.01 -0.04 2.34 2.37 1xhhA4 LYS 77 H 0.03 0.11 0.18 -0.55 8.42 8.19 1xhhA4 LYS 77 HA 0.02 0.09 0.33 -0.75 4.32 4.01 1xhhA4 LYS 77 HB2 0.03 -0.12 0.14 -0.04 1.87 1.89 1xhhA4 LYS 77 HB3 0.03 0.07 -0.03 -0.04 1.79 1.82 1xhhA4 LYS 77 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 1xhhA4 LYS 77 HG3 0.03 0.05 -0.00 -0.04 1.46 1.50 1xhhA4 LYS 77 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1xhhA4 LYS 77 HD3 0.02 0.01 0.11 -0.04 1.68 1.78 1xhhA4 LYS 77 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1xhhA4 LYS 77 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1xhhA4 LYS 78 H 0.02 -0.11 -0.53 -0.55 8.42 7.25 1xhhA4 LYS 78 HA 0.02 0.27 0.84 -0.75 4.32 4.69 1xhhA4 LYS 78 HB2 0.02 -0.11 -0.05 -0.04 1.87 1.70 1xhhA4 LYS 78 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 1xhhA4 LYS 78 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 1xhhA4 LYS 78 HG3 0.01 0.04 0.12 -0.04 1.46 1.60 1xhhA4 LYS 78 HD2 0.02 0.16 -0.03 -0.04 1.69 1.80 1xhhA4 LYS 78 HD3 0.02 -0.09 -0.14 -0.04 1.68 1.43 1xhhA4 LYS 78 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xhhA4 LYS 78 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 1xhhA4 ASP 79 H 0.02 0.13 -0.36 -0.55 8.40 7.64 1xhhA4 ASP 79 HA 0.01 0.22 0.63 -0.75 4.63 4.73 1xhhA4 ASP 79 HB2 0.01 0.09 -0.27 -0.04 2.71 2.50 1xhhA4 ASP 79 HB3 0.01 -0.04 0.20 -0.04 2.70 2.83 1xhhA4 PRO 80 HA 0.01 -0.07 0.39 -0.51 4.44 4.25 1xhhA4 PRO 80 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1xhhA4 PRO 80 HB3 0.01 -0.04 -0.11 -0.04 2.02 1.84 1xhhA4 PRO 80 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 1xhhA4 PRO 80 HG3 0.01 0.15 0.07 -0.04 2.03 2.22 1xhhA4 PRO 80 HD2 0.01 0.12 0.06 -0.04 3.68 3.83 1xhhA4 PRO 80 HD3 0.01 0.12 -0.15 -0.04 3.65 3.59 1xhhA4 GLY 81 H 0.01 -0.08 -1.08 -0.55 8.43 6.73 1xhhA4 GLY 81 HA2 0.00 0.19 0.79 -0.51 4.01 4.49 1xhhA4 GLY 81 HA3 0.01 -0.02 0.23 -0.51 4.01 3.72 1xhhA4 LYS 82 H 0.01 0.15 0.10 -0.55 8.42 8.13 1xhhA4 LYS 82 HA 0.01 0.16 0.85 -0.75 4.32 4.59 1xhhA4 LYS 82 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 1xhhA4 LYS 82 HB3 0.01 0.09 0.02 -0.04 1.79 1.88 1xhhA4 LYS 82 HG2 0.01 0.07 -0.03 -0.04 1.46 1.46 1xhhA4 LYS 82 HG3 0.01 -0.08 -0.07 -0.04 1.46 1.27 1xhhA4 LYS 82 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 1xhhA4 LYS 82 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1xhhA4 LYS 82 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1xhhA4 LYS 82 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1xhhA4 THR 83 H 0.02 0.12 0.18 -0.55 8.28 8.04 1xhhA4 THR 83 HA 0.01 0.23 0.75 -0.75 4.39 4.63 1xhhA4 THR 83 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 1xhhA4 THR 83 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 1xhhA4 CYS 84 H -0.01 0.09 -0.18 -0.55 8.50 7.86 1xhhA4 CYS 84 HA 0.05 0.05 0.25 -0.75 4.58 4.17 1xhhA4 CYS 84 HB2 -0.02 0.06 -0.00 -0.04 2.97 2.96 1xhhA4 CYS 84 HB3 -0.01 0.08 -0.16 -0.04 2.97 2.84 1xhhA4 ASP 85 H 0.14 0.05 -0.00 -0.55 8.40 8.04 1xhhA4 ASP 85 HA 0.04 0.15 0.61 -0.75 4.63 4.68 1xhhA4 ASP 85 HB2 0.05 -0.05 0.10 -0.04 2.71 2.76 1xhhA4 ASP 85 HB3 0.09 -0.02 0.17 -0.04 2.70 2.89 1xhhA4 VAL 86 H 0.02 0.26 0.06 -0.55 8.24 8.03 1xhhA4 VAL 86 HA 0.03 0.10 0.46 -0.75 4.13 3.96 1xhhA4 VAL 86 HB -0.06 0.03 -0.08 -0.04 2.12 1.97 1xhhA4 VAL 86 HG13 -0.10 -0.05 -0.03 -0.04 0.97 0.75 1xhhA4 VAL 86 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 1xhhA4 THR 87 H -0.16 -0.02 0.13 -0.55 8.28 7.68 1xhhA4 THR 87 HA -0.13 0.17 0.78 -0.75 4.39 4.45 1xhhA4 THR 87 HB -0.10 0.08 -0.09 -0.04 4.32 4.17 1xhhA4 THR 87 HG23 -0.08 -0.03 -0.00 -0.04 1.22 1.07 1xhhA4 GLY 88 H -0.37 0.03 0.20 -0.55 8.43 7.74 1xhhA4 GLY 88 HA2 -1.19 0.02 0.31 -0.51 4.01 2.63 1xhhA4 GLY 88 HA3 -0.43 0.18 0.53 -0.51 4.01 3.78 1xhhA4 TRP 89 H -0.43 0.16 0.15 -0.55 7.97 7.31 1xhhA4 TRP 89 HA -0.06 0.27 0.79 -0.75 4.62 4.86 1xhhA4 TRP 89 HB2 -0.01 0.01 -0.09 -0.04 3.23 3.09 1xhhA4 TRP 89 HB3 -0.07 -0.00 -0.25 -0.04 3.23 2.87 1xhhA4 TRP 89 HD1 -0.05 0.05 -0.28 -0.04 7.22 6.90 1xhhA4 TRP 89 HE1 0.04 0.08 -0.12 -0.04 10.20 10.16 1xhhA4 TRP 89 HE3 0.01 0.01 0.03 -0.04 7.59 7.59 1xhhA4 TRP 89 HZ2 0.02 0.04 -0.02 -0.04 7.44 7.43 1xhhA4 TRP 89 HZ3 0.01 0.02 0.01 -0.04 7.13 7.14 1xhhA4 TRP 89 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1xhhA4 VAL 90 H 0.13 0.33 0.21 -0.55 8.24 8.36 1xhhA4 VAL 90 HA 0.09 0.11 0.75 -0.75 4.13 4.32 1xhhA4 VAL 90 HB 0.02 0.05 0.05 -0.04 2.12 2.19 1xhhA4 VAL 90 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.88 1xhhA4 VAL 90 HG23 0.01 0.02 -0.30 -0.04 0.95 0.64 1xhhA4 LEU 91 H 0.05 0.16 0.06 -0.55 8.37 8.09 1xhhA4 LEU 91 HA 0.03 0.08 0.19 -0.75 4.35 3.90 1xhhA4 LEU 91 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 1xhhA4 LEU 91 HB3 0.02 0.06 0.07 -0.04 1.64 1.75 1xhhA4 LEU 91 HG 0.02 0.06 0.04 -0.04 1.64 1.72 1xhhA4 LEU 91 HD13 0.04 -0.02 0.01 -0.04 0.93 0.93 1xhhA4 LEU 91 HD23 0.02 0.01 0.03 -0.04 0.89 0.90