============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 14 0.900 1.518 2.110 -4.840 -99.200 -91.000 TYR 25 0.840 3.885 -0.841 -3.705 -99.200 -91.000 TYR 32 0.840 1.533 2.162 6.627 -99.200 -91.000 TYR 41 0.840 -4.537 1.464 8.042 -99.200 -91.000 TRP 54 1.040 0.409 6.964 1.934 -99.200 -91.000 TRP6 54 1.020 2.762 7.175 2.338 -99.200 -91.000 TRP 75 1.040 6.803 -7.433 -2.745 -99.200 -91.000 TRP6 75 1.020 5.641 -5.928 -4.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ai5A16 ASN 1 HA -0.38 0.03 0.15 -0.75 4.76 3.80 2ai5A16 ASN 1 HB2 0.06 0.03 0.09 -0.04 2.88 3.02 2ai5A16 ASN 1 HB3 -0.02 0.04 0.06 -0.04 2.79 2.82 2ai5A16 ASN 1 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.91 2ai5A16 ASN 1 HD22 0.02 0.02 -0.19 -0.04 7.74 7.55 2ai5A16 GLU 2 H -0.25 0.14 0.09 -0.55 8.60 8.03 2ai5A16 GLU 2 HA -0.12 0.14 0.63 -0.75 4.29 4.19 2ai5A16 GLU 2 HB2 0.01 0.19 -0.22 -0.04 2.09 2.02 2ai5A16 GLU 2 HB3 -0.05 -0.08 0.05 -0.04 1.99 1.87 2ai5A16 GLU 2 HG2 -0.01 -0.02 -0.16 -0.04 2.34 2.10 2ai5A16 GLU 2 HG3 0.03 -0.04 0.01 -0.04 2.34 2.29 2ai5A16 GLN 3 H -0.12 0.25 0.17 -0.55 8.47 8.23 2ai5A16 GLN 3 HA -0.07 0.05 0.39 -0.75 4.36 3.98 2ai5A16 GLN 3 HB2 -0.08 0.04 0.18 -0.04 2.15 2.25 2ai5A16 GLN 3 HB3 -0.10 0.06 0.01 -0.04 2.02 1.95 2ai5A16 GLN 3 HG2 -0.06 0.05 0.03 -0.04 2.40 2.38 2ai5A16 GLN 3 HG3 -0.05 -0.06 0.15 -0.04 2.39 2.38 2ai5A16 GLN 3 HE21 -0.05 0.00 0.03 -0.04 6.97 6.91 2ai5A16 GLN 3 HE22 -0.03 0.04 0.02 -0.04 7.69 7.67 2ai5A16 LEU 4 H -0.29 -0.02 -0.62 -0.55 8.37 6.89 2ai5A16 LEU 4 HA -0.19 0.09 0.34 -0.75 4.35 3.84 2ai5A16 LEU 4 HB2 -0.64 -0.05 -0.01 -0.04 1.64 0.90 2ai5A16 LEU 4 HB3 -0.46 0.07 -0.09 -0.04 1.64 1.12 2ai5A16 LEU 4 HG -0.24 -0.04 -0.01 -0.04 1.64 1.30 2ai5A16 LEU 4 HD13 -0.39 0.02 -0.03 -0.04 0.93 0.49 2ai5A16 LEU 4 HD23 -0.16 0.01 -0.02 -0.04 0.89 0.67 2ai5A16 ALA 5 H -0.42 0.21 -0.09 -0.55 8.40 7.55 2ai5A16 ALA 5 HA -0.04 0.10 0.48 -0.75 4.34 4.13 2ai5A16 ALA 5 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 2ai5A16 LYS 6 H -0.09 0.34 -0.42 -0.55 8.42 7.69 2ai5A16 LYS 6 HA 0.01 0.03 0.41 -0.75 4.32 4.01 2ai5A16 LYS 6 HB2 -0.05 0.06 0.01 -0.04 1.87 1.85 2ai5A16 LYS 6 HB3 -0.03 0.01 0.13 -0.04 1.79 1.86 2ai5A16 LYS 6 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 2ai5A16 LYS 6 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 2ai5A16 LYS 6 HD2 0.02 0.00 -0.08 -0.04 1.69 1.59 2ai5A16 LYS 6 HD3 -0.01 -0.07 -0.22 -0.04 1.68 1.33 2ai5A16 LYS 6 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 2ai5A16 LYS 6 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 2ai5A16 GLN 7 H -0.05 0.42 0.09 -0.55 8.47 8.38 2ai5A16 GLN 7 HA -0.02 0.01 0.31 -0.75 4.36 3.91 2ai5A16 GLN 7 HB2 -0.05 0.15 0.18 -0.04 2.15 2.39 2ai5A16 GLN 7 HB3 -0.03 0.02 -0.05 -0.04 2.02 1.92 2ai5A16 GLN 7 HG2 -0.03 -0.03 0.07 -0.04 2.40 2.37 2ai5A16 GLN 7 HG3 -0.03 -0.04 0.05 -0.04 2.39 2.32 2ai5A16 GLN 7 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.91 2ai5A16 GLN 7 HE22 -0.02 0.00 0.02 -0.04 7.69 7.66 2ai5A16 LYS 8 H -0.03 0.01 -1.00 -0.55 8.42 6.84 2ai5A16 LYS 8 HA -0.00 0.07 0.52 -0.75 4.32 4.16 2ai5A16 LYS 8 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 2ai5A16 LYS 8 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 2ai5A16 LYS 8 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2ai5A16 LYS 8 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.38 2ai5A16 LYS 8 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 2ai5A16 LYS 8 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.51 2ai5A16 LYS 8 HE2 -0.05 -0.08 -0.09 -0.04 2.99 2.73 2ai5A16 LYS 8 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.91 2ai5A16 GLY 9 H 0.03 0.54 0.18 -0.55 8.43 8.63 2ai5A16 GLY 9 HA2 0.04 -0.01 0.35 -0.51 4.01 3.87 2ai5A16 GLY 9 HA3 0.03 0.24 0.87 -0.51 4.01 4.64 2ai5A16 CYS 10 H 0.09 0.26 0.21 -0.55 8.50 8.51 2ai5A16 CYS 10 HA 0.17 0.19 0.43 -0.75 4.58 4.61 2ai5A16 CYS 10 HB2 0.28 -0.07 0.06 -0.04 2.97 3.21 2ai5A16 CYS 10 HB3 0.27 0.04 0.04 -0.04 2.97 3.28 2ai5A16 MET 11 H 0.14 0.15 -0.18 -0.55 8.47 8.03 2ai5A16 MET 11 HA 0.14 0.01 0.21 -0.75 4.52 4.12 2ai5A16 MET 11 HB2 0.08 0.04 -0.06 -0.04 2.15 2.16 2ai5A16 MET 11 HB3 0.07 0.07 -0.01 -0.04 2.03 2.13 2ai5A16 MET 11 HG2 0.23 -0.10 -0.07 -0.04 2.63 2.65 2ai5A16 MET 11 HG3 0.12 0.02 -0.10 -0.04 2.56 2.56 2ai5A16 MET 11 HE3 0.36 -0.03 -0.07 -0.04 2.10 2.32 2ai5A16 ALA 12 H 0.06 0.24 -0.91 -0.55 8.40 7.24 2ai5A16 ALA 12 HA -0.00 -0.00 0.32 -0.75 4.34 3.90 2ai5A16 ALA 12 HB3 0.01 0.06 0.08 -0.04 1.41 1.51 2ai5A16 CYS 13 H -0.04 0.27 -0.26 -0.55 8.50 7.92 2ai5A16 CYS 13 HA -0.15 0.09 0.88 -0.75 4.58 4.65 2ai5A16 CYS 13 HB2 -0.38 0.04 -0.12 -0.04 2.97 2.48 2ai5A16 CYS 13 HB3 -0.25 -0.11 -0.20 -0.04 2.97 2.37 2ai5A16 HIS 14 H -0.06 0.13 -0.03 -0.55 8.41 7.91 2ai5A16 HIS 14 HA -0.41 0.25 0.47 -0.75 4.63 4.19 2ai5A16 HIS 14 HB2 -0.22 0.05 -0.19 -0.04 3.26 2.86 2ai5A16 HIS 14 HB3 -1.13 -0.21 -0.01 -0.04 3.20 1.80 2ai5A16 HIS 14 HD2 -0.08 0.09 0.02 -0.04 6.97 6.96 2ai5A16 HIS 14 HE1 -0.40 0.01 -0.08 -0.04 7.75 7.23 2ai5A16 ASP 15 H -0.24 -0.05 0.03 -0.55 8.40 7.59 2ai5A16 ASP 15 HA 0.03 -0.00 0.38 -0.75 4.63 4.29 2ai5A16 ASP 15 HB2 -0.09 0.25 -0.65 -0.04 2.71 2.19 2ai5A16 ASP 15 HB3 -0.04 -0.33 -0.02 -0.04 2.70 2.26 2ai5A16 LEU 16 H 0.05 0.22 0.11 -0.55 8.37 8.21 2ai5A16 LEU 16 HA -0.01 -0.00 0.39 -0.75 4.35 3.98 2ai5A16 LEU 16 HB2 0.02 -0.09 0.17 -0.04 1.64 1.70 2ai5A16 LEU 16 HB3 -0.00 0.08 0.05 -0.04 1.64 1.72 2ai5A16 LEU 16 HG 0.08 -0.03 0.13 -0.04 1.64 1.78 2ai5A16 LEU 16 HD13 0.06 0.03 0.04 -0.04 0.93 1.01 2ai5A16 LEU 16 HD23 -0.03 0.01 0.03 -0.04 0.89 0.87 2ai5A16 LYS 17 H -0.00 0.12 -0.13 -0.55 8.42 7.85 2ai5A16 LYS 17 HA -0.02 0.22 0.85 -0.75 4.32 4.62 2ai5A16 LYS 17 HB2 -0.00 0.04 0.20 -0.04 1.87 2.07 2ai5A16 LYS 17 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 2ai5A16 LYS 17 HG2 0.00 -0.11 0.01 -0.04 1.46 1.33 2ai5A16 LYS 17 HG3 0.00 0.05 -0.06 -0.04 1.46 1.41 2ai5A16 LYS 17 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 2ai5A16 LYS 17 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 2ai5A16 LYS 17 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2ai5A16 LYS 17 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 2ai5A16 ALA 18 H -0.04 0.25 -0.55 -0.55 8.40 7.51 2ai5A16 ALA 18 HA -0.02 0.17 0.82 -0.75 4.34 4.55 2ai5A16 ALA 18 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 2ai5A16 LYS 19 H -0.04 0.08 -0.02 -0.55 8.42 7.90 2ai5A16 LYS 19 HA -0.11 -0.06 0.39 -0.75 4.32 3.79 2ai5A16 LYS 19 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 2ai5A16 LYS 19 HB3 -0.04 0.08 -0.02 -0.04 1.79 1.77 2ai5A16 LYS 19 HG2 -0.07 -0.15 0.13 -0.04 1.46 1.33 2ai5A16 LYS 19 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 2ai5A16 LYS 19 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 2ai5A16 LYS 19 HD3 -0.02 0.07 0.01 -0.04 1.68 1.69 2ai5A16 LYS 19 HE2 -0.08 0.10 -0.03 -0.04 2.99 2.95 2ai5A16 LYS 19 HE3 -0.07 -0.14 0.08 -0.04 2.99 2.83 2ai5A16 LYS 20 H -0.13 0.24 0.13 -0.55 8.42 8.10 2ai5A16 LYS 20 HA -0.07 -0.00 0.32 -0.75 4.32 3.82 2ai5A16 LYS 20 HB2 -0.09 0.30 -0.65 -0.04 1.87 1.38 2ai5A16 LYS 20 HB3 -0.13 0.01 0.05 -0.04 1.79 1.68 2ai5A16 LYS 20 HG2 -0.06 0.06 0.08 -0.04 1.46 1.50 2ai5A16 LYS 20 HG3 -0.06 -0.10 0.18 -0.04 1.46 1.43 2ai5A16 LYS 20 HD2 -0.04 -0.10 0.09 -0.04 1.69 1.59 2ai5A16 LYS 20 HD3 -0.05 0.29 0.12 -0.04 1.68 2.00 2ai5A16 LYS 20 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 2ai5A16 LYS 20 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 2ai5A16 VAL 21 H -0.10 0.19 0.19 -0.55 8.24 7.97 2ai5A16 VAL 21 HA -0.09 -0.02 0.38 -0.75 4.13 3.65 2ai5A16 VAL 21 HB -0.14 0.01 0.24 -0.04 2.12 2.18 2ai5A16 VAL 21 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 2ai5A16 VAL 21 HG23 -0.06 0.01 0.11 -0.04 0.95 0.97 2ai5A16 GLY 22 H -0.28 0.38 -0.29 -0.55 8.43 7.70 2ai5A16 GLY 22 HA2 -0.37 0.13 0.86 -0.51 4.01 4.11 2ai5A16 GLY 22 HA3 -0.76 -0.09 0.07 -0.51 4.01 2.71 2ai5A16 PRO 23 HA -0.40 -0.02 0.41 -0.51 4.44 3.92 2ai5A16 PRO 23 HB2 -1.51 0.02 -0.01 -0.04 2.28 0.75 2ai5A16 PRO 23 HB3 -1.59 0.04 0.07 -0.04 2.02 0.50 2ai5A16 PRO 23 HG2 -1.86 0.02 0.05 -0.04 2.03 0.19 2ai5A16 PRO 23 HG3 -1.69 0.02 0.06 -0.04 2.03 0.38 2ai5A16 PRO 23 HD2 -0.61 0.09 0.15 -0.04 3.68 3.27 2ai5A16 PRO 23 HD3 -0.43 0.19 0.17 -0.04 3.65 3.53 2ai5A16 ALA 24 H -0.23 0.05 0.18 -0.55 8.40 7.85 2ai5A16 ALA 24 HA -0.21 -0.08 0.37 -0.75 4.34 3.66 2ai5A16 ALA 24 HB3 -0.09 0.03 0.03 -0.04 1.41 1.34 2ai5A16 TYR 25 H -0.22 -0.09 0.03 -0.55 8.29 7.45 2ai5A16 TYR 25 HA -0.23 0.08 0.36 -0.75 4.56 4.02 2ai5A16 TYR 25 HB2 -0.28 -0.14 0.02 -0.04 3.06 2.63 2ai5A16 TYR 25 HB3 -0.47 0.13 0.02 -0.04 2.98 2.61 2ai5A16 TYR 25 HD2 -0.26 -0.02 -0.02 -0.04 7.15 6.81 2ai5A16 TYR 25 HE2 -0.28 -0.02 -0.11 -0.04 6.85 6.41 2ai5A16 ALA 26 H -0.03 0.13 -0.20 -0.55 8.40 7.75 2ai5A16 ALA 26 HA -0.05 0.35 0.37 -0.75 4.34 4.25 2ai5A16 ALA 26 HB3 -0.02 -0.08 0.08 -0.04 1.41 1.34 2ai5A16 ASP 27 H -0.02 0.11 -0.22 -0.55 8.40 7.72 2ai5A16 ASP 27 HA 0.09 0.03 0.39 -0.75 4.63 4.39 2ai5A16 ASP 27 HB2 -0.03 0.04 0.12 -0.04 2.71 2.80 2ai5A16 ASP 27 HB3 0.17 0.01 -0.05 -0.04 2.70 2.78 2ai5A16 VAL 28 H -0.02 0.47 -0.17 -0.55 8.24 7.97 2ai5A16 VAL 28 HA 0.70 -0.02 0.31 -0.75 4.13 4.37 2ai5A16 VAL 28 HB -0.03 0.08 0.05 -0.04 2.12 2.19 2ai5A16 VAL 28 HG13 -0.10 -0.03 -0.11 -0.04 0.97 0.69 2ai5A16 VAL 28 HG23 -0.56 0.01 -0.08 -0.04 0.95 0.28 2ai5A16 ALA 29 H 0.04 0.61 -0.25 -0.55 8.40 8.25 2ai5A16 ALA 29 HA 0.04 -0.14 0.26 -0.75 4.34 3.75 2ai5A16 ALA 29 HB3 -0.04 0.10 0.29 -0.04 1.41 1.71 2ai5A16 LYS 30 H 0.07 0.60 0.02 -0.55 8.42 8.55 2ai5A16 LYS 30 HA 0.06 -0.02 0.41 -0.75 4.32 4.02 2ai5A16 LYS 30 HB2 0.05 0.18 0.21 -0.04 1.87 2.27 2ai5A16 LYS 30 HB3 0.08 0.02 0.09 -0.04 1.79 1.95 2ai5A16 LYS 30 HG2 0.05 -0.05 0.04 -0.04 1.46 1.45 2ai5A16 LYS 30 HG3 0.03 -0.02 0.08 -0.04 1.46 1.51 2ai5A16 LYS 30 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 2ai5A16 LYS 30 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.61 2ai5A16 LYS 30 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 2ai5A16 LYS 30 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2ai5A16 LYS 31 H 0.21 0.57 -0.37 -0.55 8.42 8.27 2ai5A16 LYS 31 HA 0.09 -0.05 0.41 -0.75 4.32 4.02 2ai5A16 LYS 31 HB2 0.28 -0.01 0.08 -0.04 1.87 2.17 2ai5A16 LYS 31 HB3 0.54 0.14 0.20 -0.04 1.79 2.63 2ai5A16 LYS 31 HG2 -0.02 -0.02 -0.18 -0.04 1.46 1.19 2ai5A16 LYS 31 HG3 -0.04 -0.06 0.07 -0.04 1.46 1.39 2ai5A16 LYS 31 HD2 0.17 -0.03 -0.05 -0.04 1.69 1.74 2ai5A16 LYS 31 HD3 -0.46 -0.02 -0.03 -0.04 1.68 1.12 2ai5A16 LYS 31 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 2ai5A16 LYS 31 HE3 0.13 -0.03 -0.07 -0.04 2.99 2.98 2ai5A16 TYR 32 H 0.39 0.75 -0.16 -0.55 8.29 8.73 2ai5A16 TYR 32 HA 0.07 0.04 0.75 -0.75 4.56 4.66 2ai5A16 TYR 32 HB2 0.10 0.22 0.10 -0.04 3.06 3.44 2ai5A16 TYR 32 HB3 0.09 -0.16 0.09 -0.04 2.98 2.96 2ai5A16 TYR 32 HD2 0.19 0.05 -0.01 -0.04 7.15 7.34 2ai5A16 TYR 32 HE2 0.33 -0.04 -0.06 -0.04 6.85 7.04 2ai5A16 ALA 33 H 0.14 0.45 -0.18 -0.55 8.40 8.26 2ai5A16 ALA 33 HA 0.08 0.01 0.40 -0.75 4.34 4.06 2ai5A16 ALA 33 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 2ai5A16 GLY 34 H 0.03 0.25 -0.55 -0.55 8.43 7.61 2ai5A16 GLY 34 HA2 0.01 0.09 0.55 -0.51 4.01 4.15 2ai5A16 GLY 34 HA3 -0.01 0.00 0.28 -0.51 4.01 3.77 2ai5A16 ARG 35 H 0.04 0.58 -0.65 -0.55 8.46 7.87 2ai5A16 ARG 35 HA -0.01 0.10 0.92 -0.75 4.34 4.60 2ai5A16 ARG 35 HB2 -0.01 0.20 0.13 -0.04 1.90 2.18 2ai5A16 ARG 35 HB3 0.03 -0.23 -0.04 -0.04 1.80 1.52 2ai5A16 ARG 35 HG2 -0.08 -0.09 -0.01 -0.04 1.67 1.45 2ai5A16 ARG 35 HG3 -0.07 0.16 -0.13 -0.04 1.67 1.58 2ai5A16 ARG 35 HD2 -0.19 0.04 -0.06 -0.04 3.22 2.97 2ai5A16 ARG 35 HD3 -0.28 0.07 0.01 -0.04 3.22 2.98 2ai5A16 LYS 36 H 0.01 0.19 0.13 -0.55 8.42 8.19 2ai5A16 LYS 36 HA 0.04 0.20 0.53 -0.75 4.32 4.33 2ai5A16 LYS 36 HB2 0.01 -0.04 0.11 -0.04 1.87 1.92 2ai5A16 LYS 36 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 2ai5A16 LYS 36 HG2 0.01 0.06 -0.08 -0.04 1.46 1.41 2ai5A16 LYS 36 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 2ai5A16 LYS 36 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2ai5A16 LYS 36 HD3 0.01 0.04 -0.00 -0.04 1.68 1.70 2ai5A16 LYS 36 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2ai5A16 LYS 36 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2ai5A16 ASP 37 H 0.03 0.12 -0.09 -0.55 8.40 7.91 2ai5A16 ASP 37 HA 0.06 0.13 0.65 -0.75 4.63 4.72 2ai5A16 ASP 37 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 2ai5A16 ASP 37 HB3 0.05 -0.03 0.15 -0.04 2.70 2.83 2ai5A16 ALA 38 H 0.11 0.36 -0.81 -0.55 8.40 7.52 2ai5A16 ALA 38 HA 0.38 0.02 0.35 -0.75 4.34 4.33 2ai5A16 ALA 38 HB3 0.27 0.07 0.07 -0.04 1.41 1.78 2ai5A16 VAL 39 H 0.11 0.17 -0.43 -0.55 8.24 7.54 2ai5A16 VAL 39 HA 0.06 0.07 0.39 -0.75 4.13 3.90 2ai5A16 VAL 39 HB 0.06 -0.07 0.09 -0.04 2.12 2.16 2ai5A16 VAL 39 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 2ai5A16 VAL 39 HG23 0.06 0.03 -0.05 -0.04 0.95 0.94 2ai5A16 ASP 40 H 0.09 0.10 -0.11 -0.55 8.40 7.94 2ai5A16 ASP 40 HA 0.07 0.02 0.29 -0.75 4.63 4.26 2ai5A16 ASP 40 HB2 0.07 -0.03 0.14 -0.04 2.71 2.85 2ai5A16 ASP 40 HB3 0.10 0.07 -0.00 -0.04 2.70 2.83 2ai5A16 TYR 41 H 0.24 0.41 -0.20 -0.55 8.29 8.18 2ai5A16 TYR 41 HA 0.07 0.02 0.30 -0.75 4.56 4.19 2ai5A16 TYR 41 HB2 0.09 0.02 0.07 -0.04 3.06 3.20 2ai5A16 TYR 41 HB3 0.17 -0.03 0.10 -0.04 2.98 3.18 2ai5A16 TYR 41 HD2 0.22 -0.01 -0.02 -0.04 7.15 7.29 2ai5A16 TYR 41 HE2 0.13 0.02 -0.07 -0.04 6.85 6.89 2ai5A16 LEU 42 H 0.15 0.40 -0.15 -0.55 8.37 8.22 2ai5A16 LEU 42 HA -0.24 0.00 0.29 -0.75 4.35 3.65 2ai5A16 LEU 42 HB2 -0.00 0.18 0.28 -0.04 1.64 2.06 2ai5A16 LEU 42 HB3 -0.08 -0.07 0.05 -0.04 1.64 1.50 2ai5A16 LEU 42 HG -0.07 -0.07 0.11 -0.04 1.64 1.57 2ai5A16 LEU 42 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.77 2ai5A16 LEU 42 HD23 -0.35 -0.01 -0.05 -0.04 0.89 0.43 2ai5A16 ALA 43 H 0.00 0.40 -0.01 -0.55 8.40 8.25 2ai5A16 ALA 43 HA -0.01 -0.06 0.37 -0.75 4.34 3.89 2ai5A16 ALA 43 HB3 0.02 0.09 -0.11 -0.04 1.41 1.36 2ai5A16 GLY 44 H 0.03 0.61 -0.49 -0.55 8.43 8.03 2ai5A16 GLY 44 HA2 0.03 -0.11 0.40 -0.51 4.01 3.83 2ai5A16 GLY 44 HA3 0.06 0.03 0.35 -0.51 4.01 3.94 2ai5A16 LYS 45 H -0.10 0.76 0.04 -0.55 8.42 8.57 2ai5A16 LYS 45 HA -0.01 0.09 0.58 -0.75 4.32 4.22 2ai5A16 LYS 45 HB2 -0.29 0.05 0.07 -0.04 1.87 1.67 2ai5A16 LYS 45 HB3 -0.11 -0.05 -0.07 -0.04 1.79 1.53 2ai5A16 LYS 45 HG2 0.01 0.11 0.06 -0.04 1.46 1.59 2ai5A16 LYS 45 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.29 2ai5A16 LYS 45 HD2 -0.02 -0.04 -0.13 -0.04 1.69 1.46 2ai5A16 LYS 45 HD3 0.03 0.11 -0.19 -0.04 1.68 1.59 2ai5A16 LYS 45 HE2 0.09 -0.00 -0.09 -0.04 2.99 2.95 2ai5A16 LYS 45 HE3 0.11 -0.16 -0.14 -0.04 2.99 2.75 2ai5A16 ILE 46 H -0.03 0.44 -0.35 -0.55 8.25 7.75 2ai5A16 ILE 46 HA 0.00 0.07 0.46 -0.75 4.18 3.96 2ai5A16 ILE 46 HB -0.01 0.15 0.24 -0.04 1.89 2.23 2ai5A16 ILE 46 HG12 -0.01 0.00 -0.12 -0.04 1.49 1.32 2ai5A16 ILE 46 HG13 -0.04 0.20 -0.51 -0.04 1.21 0.82 2ai5A16 ILE 46 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 2ai5A16 ILE 46 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 2ai5A16 LYS 47 H 0.00 0.49 -0.00 -0.55 8.42 8.36 2ai5A16 LYS 47 HA 0.01 0.01 0.44 -0.75 4.32 4.02 2ai5A16 LYS 47 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 2ai5A16 LYS 47 HB3 0.01 0.08 0.03 -0.04 1.79 1.87 2ai5A16 LYS 47 HG2 0.01 0.04 0.25 -0.04 1.46 1.72 2ai5A16 LYS 47 HG3 0.01 0.14 0.14 -0.04 1.46 1.71 2ai5A16 LYS 47 HD2 0.01 0.03 0.00 -0.04 1.69 1.70 2ai5A16 LYS 47 HD3 0.01 -0.04 0.07 -0.04 1.68 1.68 2ai5A16 LYS 47 HE2 0.01 -0.11 0.04 -0.04 2.99 2.89 2ai5A16 LYS 47 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2ai5A16 LYS 48 H 0.01 0.02 -1.04 -0.55 8.42 6.86 2ai5A16 LYS 48 HA 0.02 0.11 0.86 -0.75 4.32 4.55 2ai5A16 LYS 48 HB2 0.02 0.11 0.07 -0.04 1.87 2.03 2ai5A16 LYS 48 HB3 0.02 0.06 -0.01 -0.04 1.79 1.82 2ai5A16 LYS 48 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 2ai5A16 LYS 48 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.39 2ai5A16 LYS 48 HD2 0.02 -0.01 0.04 -0.04 1.69 1.71 2ai5A16 LYS 48 HD3 0.02 0.04 0.13 -0.04 1.68 1.83 2ai5A16 LYS 48 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2ai5A16 LYS 48 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 2ai5A16 GLY 49 H 0.01 0.11 -0.12 -0.55 8.43 7.89 2ai5A16 GLY 49 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 2ai5A16 GLY 49 HA3 0.02 0.13 0.23 -0.51 4.01 3.88 2ai5A16 GLY 50 H 0.03 0.41 0.19 -0.55 8.43 8.51 2ai5A16 GLY 50 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 2ai5A16 GLY 50 HA3 0.04 0.17 0.87 -0.51 4.01 4.58 2ai5A16 SER 51 H 0.06 0.31 0.21 -0.55 8.46 8.50 2ai5A16 SER 51 HA 0.12 0.02 0.34 -0.75 4.49 4.22 2ai5A16 SER 51 HB2 0.09 -0.24 0.06 -0.04 3.95 3.82 2ai5A16 SER 51 HB3 0.07 0.57 0.17 -0.04 3.93 4.69 2ai5A16 GLY 52 H 0.13 -0.01 0.21 -0.55 8.43 8.20 2ai5A16 GLY 52 HA2 0.06 0.14 0.40 -0.51 4.01 4.09 2ai5A16 GLY 52 HA3 0.06 0.24 0.90 -0.51 4.01 4.71 2ai5A16 VAL 53 H 0.14 0.02 0.02 -0.55 8.24 7.86 2ai5A16 VAL 53 HA -0.06 0.22 0.71 -0.75 4.13 4.24 2ai5A16 VAL 53 HB 0.14 -0.04 0.03 -0.04 2.12 2.21 2ai5A16 VAL 53 HG13 -0.24 0.01 -0.01 -0.04 0.97 0.69 2ai5A16 VAL 53 HG23 0.16 0.03 -0.12 -0.04 0.95 0.98 2ai5A16 TRP 54 H 0.25 -0.21 0.09 -0.55 7.97 7.56 2ai5A16 TRP 54 HA 0.04 0.25 0.88 -0.75 4.62 5.03 2ai5A16 TRP 54 HB2 0.01 -0.08 0.12 -0.04 3.23 3.25 2ai5A16 TRP 54 HB3 0.00 0.05 0.02 -0.04 3.23 3.27 2ai5A16 TRP 54 HD1 0.05 -0.07 -0.05 -0.04 7.22 7.11 2ai5A16 TRP 54 HE1 0.08 0.01 -0.08 -0.04 10.20 10.17 2ai5A16 TRP 54 HE3 0.02 0.00 0.04 -0.04 7.59 7.61 2ai5A16 TRP 54 HZ2 0.19 0.00 -0.04 -0.04 7.44 7.55 2ai5A16 TRP 54 HZ3 0.03 -0.02 -0.03 -0.04 7.13 7.07 2ai5A16 TRP 54 HH2 0.09 0.03 -0.24 -0.04 7.19 7.03 2ai5A16 GLY 55 H 0.20 -0.16 0.08 -0.55 8.43 8.00 2ai5A16 GLY 55 HA2 0.07 0.15 0.27 -0.51 4.01 3.99 2ai5A16 GLY 55 HA3 0.10 0.08 0.39 -0.51 4.01 4.07 2ai5A16 SER 56 H 0.05 0.23 0.01 -0.55 8.46 8.20 2ai5A16 SER 56 HA 0.04 0.17 0.83 -0.75 4.49 4.78 2ai5A16 SER 56 HB2 0.02 0.04 0.17 -0.04 3.95 4.14 2ai5A16 SER 56 HB3 0.03 0.03 -0.03 -0.04 3.93 3.92 2ai5A16 VAL 57 H 0.05 0.07 -0.28 -0.55 8.24 7.54 2ai5A16 VAL 57 HA 0.01 0.24 0.86 -0.75 4.13 4.49 2ai5A16 VAL 57 HB 0.00 -0.06 0.15 -0.04 2.12 2.17 2ai5A16 VAL 57 HG13 -0.03 0.04 -0.11 -0.04 0.97 0.83 2ai5A16 VAL 57 HG23 0.00 -0.00 -0.34 -0.04 0.95 0.57 2ai5A16 PRO 58 HA 0.03 -0.02 0.22 -0.51 4.44 4.16 2ai5A16 PRO 58 HB2 0.01 0.06 0.14 -0.04 2.28 2.45 2ai5A16 PRO 58 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 2ai5A16 PRO 58 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2ai5A16 PRO 58 HG3 0.02 0.01 0.00 -0.04 2.03 2.02 2ai5A16 PRO 58 HD2 0.01 0.13 0.11 -0.04 3.68 3.89 2ai5A16 PRO 58 HD3 0.02 0.12 -0.25 -0.04 3.65 3.50 2ai5A16 MET 59 H 0.02 0.63 0.53 -0.55 8.47 9.10 2ai5A16 MET 59 HA -0.00 0.01 0.37 -0.75 4.52 4.14 2ai5A16 MET 59 HB2 0.00 -0.01 0.18 -0.04 2.15 2.28 2ai5A16 MET 59 HB3 0.03 -0.07 0.22 -0.04 2.03 2.17 2ai5A16 MET 59 HG2 0.04 0.28 -0.30 -0.04 2.63 2.61 2ai5A16 MET 59 HG3 0.04 -0.05 0.04 -0.04 2.56 2.55 2ai5A16 MET 59 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.08 2ai5A16 PRO 60 HA 0.01 0.06 0.44 -0.51 4.44 4.44 2ai5A16 PRO 60 HB2 0.02 0.11 0.00 -0.04 2.28 2.37 2ai5A16 PRO 60 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2ai5A16 PRO 60 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 2ai5A16 PRO 60 HG3 0.00 0.00 0.09 -0.04 2.03 2.09 2ai5A16 PRO 60 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 2ai5A16 PRO 60 HD3 -0.00 0.15 0.20 -0.04 3.65 3.96 2ai5A16 PRO 61 HA 0.02 0.12 0.18 -0.51 4.44 4.25 2ai5A16 PRO 61 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.18 2ai5A16 PRO 61 HB3 0.01 0.11 0.02 -0.04 2.02 2.12 2ai5A16 PRO 61 HG2 0.01 -0.03 0.03 -0.04 2.03 2.00 2ai5A16 PRO 61 HG3 0.01 0.06 0.05 -0.04 2.03 2.12 2ai5A16 PRO 61 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 2ai5A16 PRO 61 HD3 0.01 0.19 0.21 -0.04 3.65 4.03 2ai5A16 GLN 62 H 0.01 0.25 0.15 -0.55 8.47 8.33 2ai5A16 GLN 62 HA 0.01 0.19 0.75 -0.75 4.36 4.56 2ai5A16 GLN 62 HB2 0.01 -0.04 -0.08 -0.04 2.15 2.00 2ai5A16 GLN 62 HB3 0.01 -0.09 -0.00 -0.04 2.02 1.89 2ai5A16 GLN 62 HG2 0.03 0.04 -0.47 -0.04 2.40 1.96 2ai5A16 GLN 62 HG3 0.03 -0.10 -0.15 -0.04 2.39 2.14 2ai5A16 GLN 62 HE21 0.04 0.06 -0.11 -0.04 6.97 6.92 2ai5A16 GLN 62 HE22 0.03 -0.10 -0.11 -0.04 7.69 7.47 2ai5A16 ASN 63 H 0.00 0.18 0.03 -0.55 8.53 8.19 2ai5A16 ASN 63 HA 0.00 0.23 0.81 -0.75 4.76 5.04 2ai5A16 ASN 63 HB2 0.00 0.02 0.07 -0.04 2.88 2.93 2ai5A16 ASN 63 HB3 -0.00 -0.03 0.24 -0.04 2.79 2.96 2ai5A16 ASN 63 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.98 2ai5A16 ASN 63 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 2ai5A16 VAL 64 H 0.00 0.34 -0.25 -0.55 8.24 7.79 2ai5A16 VAL 64 HA -0.01 0.15 0.88 -0.75 4.13 4.41 2ai5A16 VAL 64 HB -0.01 -0.07 -0.09 -0.04 2.12 1.91 2ai5A16 VAL 64 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 2ai5A16 VAL 64 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 2ai5A16 THR 65 H -0.01 0.05 0.14 -0.55 8.28 7.92 2ai5A16 THR 65 HA 0.00 0.30 0.77 -0.75 4.39 4.71 2ai5A16 THR 65 HB -0.00 -0.18 0.04 -0.04 4.32 4.14 2ai5A16 THR 65 HG23 0.00 0.04 0.09 -0.04 1.22 1.31 2ai5A16 ASP 66 H 0.01 0.23 0.14 -0.55 8.40 8.23 2ai5A16 ASP 66 HA 0.01 0.13 0.31 -0.75 4.63 4.33 2ai5A16 ASP 66 HB2 0.01 0.02 0.19 -0.04 2.71 2.89 2ai5A16 ASP 66 HB3 0.01 0.02 0.02 -0.04 2.70 2.70 2ai5A16 ALA 67 H 0.00 0.09 -0.21 -0.55 8.40 7.74 2ai5A16 ALA 67 HA 0.00 0.08 0.35 -0.75 4.34 4.02 2ai5A16 ALA 67 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 2ai5A16 GLU 68 H -0.01 0.04 -0.16 -0.55 8.60 7.93 2ai5A16 GLU 68 HA -0.02 0.02 0.36 -0.75 4.29 3.89 2ai5A16 GLU 68 HB2 -0.01 -0.18 0.21 -0.04 2.09 2.06 2ai5A16 GLU 68 HB3 -0.02 0.08 -0.05 -0.04 1.99 1.96 2ai5A16 GLU 68 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.30 2ai5A16 GLU 68 HG3 -0.03 0.02 0.08 -0.04 2.34 2.37 2ai5A16 ALA 69 H 0.00 0.64 -0.33 -0.55 8.40 8.17 2ai5A16 ALA 69 HA 0.00 -0.00 0.34 -0.75 4.34 3.93 2ai5A16 ALA 69 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2ai5A16 LYS 70 H 0.01 0.58 -0.20 -0.55 8.42 8.26 2ai5A16 LYS 70 HA 0.02 0.01 0.42 -0.75 4.32 4.02 2ai5A16 LYS 70 HB2 0.01 0.12 0.20 -0.04 1.87 2.16 2ai5A16 LYS 70 HB3 0.02 -0.01 0.09 -0.04 1.79 1.84 2ai5A16 LYS 70 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 2ai5A16 LYS 70 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.41 2ai5A16 LYS 70 HD2 0.02 0.01 -0.08 -0.04 1.69 1.61 2ai5A16 LYS 70 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2ai5A16 LYS 70 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2ai5A16 LYS 70 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2ai5A16 GLN 71 H 0.01 0.48 -0.00 -0.55 8.47 8.42 2ai5A16 GLN 71 HA 0.04 0.01 0.35 -0.75 4.36 4.00 2ai5A16 GLN 71 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.17 2ai5A16 GLN 71 HB3 -0.02 0.15 0.14 -0.04 2.02 2.24 2ai5A16 GLN 71 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.34 2ai5A16 GLN 71 HG3 -0.09 -0.01 -0.01 -0.04 2.39 2.23 2ai5A16 GLN 71 HE21 -0.14 -0.02 -0.10 -0.04 6.97 6.67 2ai5A16 GLN 71 HE22 -0.10 -0.03 -0.03 -0.04 7.69 7.49 2ai5A16 LEU 72 H 0.03 0.40 -0.62 -0.55 8.37 7.63 2ai5A16 LEU 72 HA 0.21 0.00 0.44 -0.75 4.35 4.24 2ai5A16 LEU 72 HB2 0.01 0.25 0.20 -0.04 1.64 2.07 2ai5A16 LEU 72 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 2ai5A16 LEU 72 HG 0.00 0.13 -0.03 -0.04 1.64 1.71 2ai5A16 LEU 72 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.76 2ai5A16 LEU 72 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.81 2ai5A16 ALA 73 H 0.02 0.52 0.09 -0.55 8.40 8.47 2ai5A16 ALA 73 HA -0.06 0.05 0.45 -0.75 4.34 4.03 2ai5A16 ALA 73 HB3 0.01 0.00 0.18 -0.04 1.41 1.56 2ai5A16 GLN 74 H 0.05 0.71 -0.17 -0.55 8.47 8.51 2ai5A16 GLN 74 HA 0.03 0.06 0.46 -0.75 4.36 4.16 2ai5A16 GLN 74 HB2 0.07 0.00 0.06 -0.04 2.15 2.24 2ai5A16 GLN 74 HB3 0.05 -0.03 -0.01 -0.04 2.02 2.00 2ai5A16 GLN 74 HG2 0.04 -0.08 -0.05 -0.04 2.40 2.27 2ai5A16 GLN 74 HG3 0.04 -0.03 -0.19 -0.04 2.39 2.17 2ai5A16 GLN 74 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.91 2ai5A16 GLN 74 HE22 0.03 0.00 -0.02 -0.04 7.69 7.66 2ai5A16 TRP 75 H 0.19 0.51 -0.22 -0.55 7.97 7.90 2ai5A16 TRP 75 HA -0.06 0.04 0.53 -0.75 4.62 4.37 2ai5A16 TRP 75 HB2 -0.09 -0.07 0.13 -0.04 3.23 3.16 2ai5A16 TRP 75 HB3 -0.14 0.17 0.28 -0.04 3.23 3.50 2ai5A16 TRP 75 HD1 -0.07 -0.00 0.06 -0.04 7.22 7.17 2ai5A16 TRP 75 HE1 -0.07 0.07 0.02 -0.04 10.20 10.18 2ai5A16 TRP 75 HE3 -0.32 0.07 -0.01 -0.04 7.59 7.29 2ai5A16 TRP 75 HZ2 -0.08 0.04 -0.02 -0.04 7.44 7.34 2ai5A16 TRP 75 HZ3 -0.53 -0.01 -0.06 -0.04 7.13 6.49 2ai5A16 TRP 75 HH2 -0.14 -0.07 -0.05 -0.04 7.19 6.90 2ai5A16 ILE 76 H -0.13 0.68 -0.05 -0.55 8.25 8.21 2ai5A16 ILE 76 HA -0.98 -0.04 0.43 -0.75 4.18 2.83 2ai5A16 ILE 76 HB -0.24 0.08 0.18 -0.04 1.89 1.87 2ai5A16 ILE 76 HG12 -1.71 -0.12 0.02 -0.04 1.49 -0.36 2ai5A16 ILE 76 HG13 -0.54 0.01 0.10 -0.04 1.21 0.73 2ai5A16 ILE 76 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.63 2ai5A16 ILE 76 HD13 -0.28 -0.03 -0.12 -0.04 0.88 0.41 2ai5A16 LEU 77 H -0.12 0.35 -0.31 -0.55 8.37 7.74 2ai5A16 LEU 77 HA -0.04 -0.01 0.41 -0.75 4.35 3.96 2ai5A16 LEU 77 HB2 -0.01 0.08 0.18 -0.04 1.64 1.84 2ai5A16 LEU 77 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.52 2ai5A16 LEU 77 HG -0.02 0.02 0.09 -0.04 1.64 1.69 2ai5A16 LEU 77 HD13 0.08 -0.06 -0.15 -0.04 0.93 0.76 2ai5A16 LEU 77 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.86 2ai5A16 SER 78 H -0.07 0.27 -0.35 -0.55 8.46 7.76 2ai5A16 SER 78 HA -0.02 -0.01 0.33 -0.75 4.49 4.03 2ai5A16 SER 78 HB2 0.02 -0.08 0.10 -0.04 3.95 3.95 2ai5A16 SER 78 HB3 -0.01 0.20 0.23 -0.04 3.93 4.31 2ai5A16 ILE 79 H -0.26 0.32 -0.41 -0.55 8.25 7.35 2ai5A16 ILE 79 HA -0.11 -0.13 0.37 -0.75 4.18 3.56 2ai5A16 ILE 79 HB -0.43 0.25 0.13 -0.04 1.89 1.80 2ai5A16 ILE 79 HG12 -0.20 -0.09 0.04 -0.04 1.49 1.21 2ai5A16 ILE 79 HG13 -0.71 0.36 0.12 -0.04 1.21 0.94 2ai5A16 ILE 79 HG23 -0.16 -0.06 -0.17 -0.04 0.93 0.49 2ai5A16 ILE 79 HD13 -1.09 -0.06 -0.03 -0.04 0.88 -0.35 2ai5A16 LYS 80 H -0.04 0.02 0.15 -0.55 8.42 8.00 2ai5A16 LYS 80 HA -0.02 0.18 0.26 -0.75 4.32 3.99 2ai5A16 LYS 80 HB2 -0.01 -0.05 0.15 -0.04 1.87 1.92 2ai5A16 LYS 80 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 2ai5A16 LYS 80 HG2 -0.01 0.15 0.03 -0.04 1.46 1.60 2ai5A16 LYS 80 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2ai5A16 LYS 80 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 2ai5A16 LYS 80 HD3 0.01 0.05 0.03 -0.04 1.68 1.72 2ai5A16 LYS 80 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 2ai5A16 LYS 80 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97