============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 3 0.900 -14.380 -1.682 4.853 -99.200 -91.000 PHE 18 1.000 -3.462 -3.551 8.117 -99.200 -91.000 HIS 23 0.900 -16.087 6.969 -2.192 -99.200 -91.000 TYR 33 0.840 2.576 -2.870 4.985 -99.200 -91.000 PHE 46 1.000 2.585 1.116 -0.432 -99.200 -91.000 PHE 48 1.000 -2.428 -2.557 -8.886 -99.200 -91.000 PHE 73 1.000 9.548 -3.920 -5.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u4aA8 ASN 14 HA -0.09 -0.06 0.20 -0.75 4.76 4.05 1u4aA8 ASN 14 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.91 1u4aA8 ASN 14 HB3 -0.02 -0.01 0.06 -0.04 2.79 2.78 1u4aA8 ASN 14 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.00 1u4aA8 ASN 14 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.69 1u4aA8 ASP 15 H -0.18 0.15 0.13 -0.55 8.40 7.96 1u4aA8 ASP 15 HA -0.10 0.16 0.77 -0.75 4.63 4.71 1u4aA8 ASP 15 HB2 -0.05 -0.01 -0.02 -0.04 2.71 2.60 1u4aA8 ASP 15 HB3 -0.03 0.03 0.10 -0.04 2.70 2.77 1u4aA8 HIS 16 H 0.05 0.24 0.20 -0.55 8.41 8.36 1u4aA8 HIS 16 HA 0.04 0.17 0.74 -0.75 4.63 4.83 1u4aA8 HIS 16 HB2 0.04 -0.00 -0.08 -0.04 3.26 3.17 1u4aA8 HIS 16 HB3 0.04 -0.13 -0.02 -0.04 3.20 3.05 1u4aA8 HIS 16 HD2 0.04 -0.10 -0.24 -0.04 6.97 6.62 1u4aA8 HIS 16 HE1 0.02 0.03 -0.19 -0.04 7.75 7.57 1u4aA8 ILE 17 H 0.14 0.76 0.34 -0.55 8.25 8.94 1u4aA8 ILE 17 HA 0.07 0.15 1.04 -0.75 4.18 4.69 1u4aA8 ILE 17 HB 0.05 -0.12 -0.27 -0.04 1.89 1.52 1u4aA8 ILE 17 HG12 0.08 0.22 0.11 -0.04 1.49 1.86 1u4aA8 ILE 17 HG13 0.07 -0.08 -0.15 -0.04 1.21 1.01 1u4aA8 ILE 17 HG23 0.03 0.03 -0.30 -0.04 0.93 0.66 1u4aA8 ILE 17 HD13 0.04 -0.01 -0.24 -0.04 0.88 0.62 1u4aA8 ASN 18 H 0.06 0.23 0.29 -0.55 8.53 8.56 1u4aA8 ASN 18 HA 0.06 0.14 0.67 -0.75 4.76 4.87 1u4aA8 ASN 18 HB2 0.03 0.05 0.28 -0.04 2.88 3.20 1u4aA8 ASN 18 HB3 0.02 -0.02 0.04 -0.04 2.79 2.79 1u4aA8 ASN 18 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1u4aA8 ASN 18 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1u4aA8 LEU 19 H 0.07 0.50 0.35 -0.55 8.37 8.74 1u4aA8 LEU 19 HA 0.04 0.27 0.93 -0.75 4.35 4.83 1u4aA8 LEU 19 HB2 0.07 0.08 -0.01 -0.04 1.64 1.75 1u4aA8 LEU 19 HB3 0.05 -0.08 -0.19 -0.04 1.64 1.38 1u4aA8 LEU 19 HG 0.09 -0.03 -0.34 -0.04 1.64 1.32 1u4aA8 LEU 19 HD13 0.09 0.03 -0.33 -0.04 0.93 0.68 1u4aA8 LEU 19 HD23 0.13 -0.02 -0.22 -0.04 0.89 0.74 1u4aA8 LYS 20 H -0.01 0.66 0.42 -0.55 8.42 8.94 1u4aA8 LYS 20 HA -0.02 0.18 0.86 -0.75 4.32 4.58 1u4aA8 LYS 20 HB2 -0.03 0.06 0.26 -0.04 1.87 2.12 1u4aA8 LYS 20 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.76 1u4aA8 LYS 20 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1u4aA8 LYS 20 HG3 -0.02 0.02 -0.10 -0.04 1.46 1.32 1u4aA8 LYS 20 HD2 -0.01 0.01 -0.20 -0.04 1.69 1.45 1u4aA8 LYS 20 HD3 -0.00 0.04 -0.18 -0.04 1.68 1.49 1u4aA8 LYS 20 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 1u4aA8 LYS 20 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1u4aA8 VAL 21 H -0.07 0.53 0.31 -0.55 8.24 8.47 1u4aA8 VAL 21 HA -0.23 0.00 0.67 -0.75 4.13 3.82 1u4aA8 VAL 21 HB -0.43 0.06 0.22 -0.04 2.12 1.93 1u4aA8 VAL 21 HG13 -0.87 -0.02 -0.10 -0.04 0.97 -0.06 1u4aA8 VAL 21 HG23 -0.20 0.00 -0.07 -0.04 0.95 0.64 1u4aA8 ALA 22 H -0.15 0.52 0.44 -0.55 8.40 8.66 1u4aA8 ALA 22 HA -0.03 0.22 0.99 -0.75 4.34 4.77 1u4aA8 ALA 22 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.43 1u4aA8 GLY 23 H 0.03 0.60 0.40 -0.55 8.43 8.92 1u4aA8 GLY 23 HA2 0.01 0.31 0.91 -0.51 4.01 4.73 1u4aA8 GLY 23 HA3 0.07 0.03 0.36 -0.51 4.01 3.97 1u4aA8 GLN 24 H 0.17 0.36 0.13 -0.55 8.47 8.58 1u4aA8 GLN 24 HA 0.09 0.14 0.67 -0.75 4.36 4.51 1u4aA8 GLN 24 HB2 0.33 0.01 0.04 -0.04 2.15 2.49 1u4aA8 GLN 24 HB3 0.12 -0.00 0.20 -0.04 2.02 2.29 1u4aA8 GLN 24 HG2 -0.03 0.02 0.16 -0.04 2.40 2.51 1u4aA8 GLN 24 HG3 -0.02 0.01 0.05 -0.04 2.39 2.38 1u4aA8 GLN 24 HE21 -0.10 0.00 0.09 -0.04 6.97 6.92 1u4aA8 GLN 24 HE22 -0.33 0.00 0.03 -0.04 7.69 7.35 1u4aA8 ASP 25 H 0.06 0.13 -0.68 -0.55 8.40 7.36 1u4aA8 ASP 25 HA 0.02 0.15 0.47 -0.75 4.63 4.52 1u4aA8 ASP 25 HB2 0.05 -0.09 -0.34 -0.04 2.71 2.30 1u4aA8 ASP 25 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 1u4aA8 GLY 26 H 0.03 0.13 0.04 -0.55 8.43 8.08 1u4aA8 GLY 26 HA2 0.02 0.01 0.32 -0.51 4.01 3.86 1u4aA8 GLY 26 HA3 0.02 0.14 0.49 -0.51 4.01 4.14 1u4aA8 SER 27 H 0.04 0.12 -0.01 -0.55 8.46 8.06 1u4aA8 SER 27 HA 0.05 0.21 0.78 -0.75 4.49 4.77 1u4aA8 SER 27 HB2 0.14 0.04 0.03 -0.04 3.95 4.12 1u4aA8 SER 27 HB3 0.06 0.17 -0.10 -0.04 3.93 4.02 1u4aA8 VAL 28 H 0.03 0.24 -0.00 -0.55 8.24 7.97 1u4aA8 VAL 28 HA 0.02 0.21 0.99 -0.75 4.13 4.60 1u4aA8 VAL 28 HB -0.00 0.03 0.03 -0.04 2.12 2.13 1u4aA8 VAL 28 HG13 0.00 0.01 -0.05 -0.04 0.97 0.88 1u4aA8 VAL 28 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 1u4aA8 VAL 29 H 0.05 0.51 0.11 -0.55 8.24 8.36 1u4aA8 VAL 29 HA 0.00 0.18 0.94 -0.75 4.13 4.51 1u4aA8 VAL 29 HB 0.31 -0.00 0.01 -0.04 2.12 2.40 1u4aA8 VAL 29 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.84 1u4aA8 VAL 29 HG23 0.13 -0.02 -0.21 -0.04 0.95 0.81 1u4aA8 GLN 30 H -0.08 0.21 0.14 -0.55 8.47 8.20 1u4aA8 GLN 30 HA -0.00 0.23 1.16 -0.75 4.36 5.00 1u4aA8 GLN 30 HB2 -0.02 0.06 -0.05 -0.04 2.15 2.10 1u4aA8 GLN 30 HB3 -0.02 -0.03 -0.07 -0.04 2.02 1.85 1u4aA8 GLN 30 HG2 -0.05 -0.00 0.03 -0.04 2.40 2.34 1u4aA8 GLN 30 HG3 -0.10 -0.01 0.22 -0.04 2.39 2.46 1u4aA8 GLN 30 HE21 -0.05 0.00 0.02 -0.04 6.97 6.90 1u4aA8 GLN 30 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 1u4aA8 PHE 31 H 0.13 0.33 0.27 -0.55 8.34 8.52 1u4aA8 PHE 31 HA 0.02 0.20 0.93 -0.75 4.62 5.01 1u4aA8 PHE 31 HB2 0.03 -0.04 0.03 -0.04 3.15 3.13 1u4aA8 PHE 31 HB3 0.04 0.09 0.02 -0.04 3.06 3.17 1u4aA8 PHE 31 HD2 0.11 -0.08 -0.00 -0.04 7.28 7.27 1u4aA8 PHE 31 HE2 0.09 0.01 -0.02 -0.04 7.38 7.42 1u4aA8 PHE 31 HZ 0.05 0.03 -0.01 -0.04 7.32 7.35 1u4aA8 LYS 32 H 0.36 0.15 0.17 -0.55 8.42 8.55 1u4aA8 LYS 32 HA 0.10 0.31 0.91 -0.75 4.32 4.89 1u4aA8 LYS 32 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 1u4aA8 LYS 32 HB3 -0.07 0.00 -0.11 -0.04 1.79 1.57 1u4aA8 LYS 32 HG2 0.05 -0.04 -0.14 -0.04 1.46 1.28 1u4aA8 LYS 32 HG3 0.06 0.07 -0.20 -0.04 1.46 1.35 1u4aA8 LYS 32 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 1u4aA8 LYS 32 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 1u4aA8 LYS 32 HE2 0.02 0.01 -0.15 -0.04 2.99 2.82 1u4aA8 LYS 32 HE3 -0.01 -0.00 -0.17 -0.04 2.99 2.77 1u4aA8 ILE 33 H 0.14 0.28 0.23 -0.55 8.25 8.35 1u4aA8 ILE 33 HA 0.11 0.09 0.58 -0.75 4.18 4.20 1u4aA8 ILE 33 HB 0.06 0.07 -0.17 -0.04 1.89 1.81 1u4aA8 ILE 33 HG12 0.03 -0.06 -0.08 -0.04 1.49 1.33 1u4aA8 ILE 33 HG13 0.05 0.21 -0.19 -0.04 1.21 1.25 1u4aA8 ILE 33 HG23 0.07 0.05 -0.10 -0.04 0.93 0.91 1u4aA8 ILE 33 HD13 0.03 -0.02 0.05 -0.04 0.88 0.90 1u4aA8 LYS 34 H 0.11 0.14 0.14 -0.55 8.42 8.26 1u4aA8 LYS 34 HA 0.05 0.19 0.87 -0.75 4.32 4.68 1u4aA8 LYS 34 HB2 0.03 0.08 0.04 -0.04 1.87 1.98 1u4aA8 LYS 34 HB3 0.08 0.05 0.06 -0.04 1.79 1.94 1u4aA8 LYS 34 HG2 0.08 -0.18 -0.10 -0.04 1.46 1.22 1u4aA8 LYS 34 HG3 0.06 0.08 -0.08 -0.04 1.46 1.48 1u4aA8 LYS 34 HD2 0.12 0.02 0.03 -0.04 1.69 1.82 1u4aA8 LYS 34 HD3 0.07 -0.06 0.08 -0.04 1.68 1.72 1u4aA8 LYS 34 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.94 1u4aA8 LYS 34 HE3 0.04 0.04 -0.06 -0.04 2.99 2.97 1u4aA8 ARG 35 H 0.03 0.22 0.06 -0.55 8.46 8.22 1u4aA8 ARG 35 HA -0.02 0.13 0.48 -0.75 4.34 4.17 1u4aA8 ARG 35 HB2 -0.07 0.04 0.17 -0.04 1.90 2.00 1u4aA8 ARG 35 HB3 -0.02 0.07 0.04 -0.04 1.80 1.85 1u4aA8 ARG 35 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 1u4aA8 ARG 35 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 1u4aA8 ARG 35 HD2 -0.03 -0.04 0.05 -0.04 3.22 3.16 1u4aA8 ARG 35 HD3 -0.11 -0.03 0.11 -0.04 3.22 3.14 1u4aA8 HIS 36 H 0.06 0.47 -0.34 -0.55 8.41 8.06 1u4aA8 HIS 36 HA -0.02 0.14 0.54 -0.75 4.63 4.54 1u4aA8 HIS 36 HB2 -0.02 -0.08 -0.25 -0.04 3.26 2.88 1u4aA8 HIS 36 HB3 -0.01 -0.01 0.12 -0.04 3.20 3.25 1u4aA8 HIS 36 HD2 -0.01 -0.04 0.06 -0.04 6.97 6.93 1u4aA8 HIS 36 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 1u4aA8 THR 37 H 0.01 0.24 0.13 -0.55 8.28 8.11 1u4aA8 THR 37 HA 0.01 0.12 0.56 -0.75 4.39 4.33 1u4aA8 THR 37 HB 0.01 0.01 -0.02 -0.04 4.32 4.27 1u4aA8 THR 37 HG23 0.01 -0.00 0.11 -0.04 1.22 1.30 1u4aA8 PRO 38 HA -0.04 0.17 0.48 -0.51 4.44 4.54 1u4aA8 PRO 38 HB2 -0.05 -0.17 0.11 -0.04 2.28 2.13 1u4aA8 PRO 38 HB3 -0.05 0.28 0.19 -0.04 2.02 2.41 1u4aA8 PRO 38 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 1u4aA8 PRO 38 HG3 -0.03 0.09 0.10 -0.04 2.03 2.15 1u4aA8 PRO 38 HD2 -0.01 0.08 0.22 -0.04 3.68 3.92 1u4aA8 PRO 38 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 1u4aA8 LEU 39 H -0.07 0.26 0.04 -0.55 8.37 8.05 1u4aA8 LEU 39 HA -0.06 0.13 0.38 -0.75 4.35 4.04 1u4aA8 LEU 39 HB2 -0.12 -0.03 0.07 -0.04 1.64 1.52 1u4aA8 LEU 39 HB3 -0.22 -0.02 -0.01 -0.04 1.64 1.35 1u4aA8 LEU 39 HG -0.05 -0.01 -0.06 -0.04 1.64 1.49 1u4aA8 LEU 39 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.78 1u4aA8 LEU 39 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 1u4aA8 SER 40 H -0.09 0.21 -0.35 -0.55 8.46 7.67 1u4aA8 SER 40 HA -0.15 -0.07 0.40 -0.75 4.49 3.92 1u4aA8 SER 40 HB2 -0.07 0.15 0.10 -0.04 3.95 4.09 1u4aA8 SER 40 HB3 -0.06 0.05 -0.06 -0.04 3.93 3.82 1u4aA8 LYS 41 H -0.05 0.42 -0.34 -0.55 8.42 7.90 1u4aA8 LYS 41 HA -0.04 0.05 0.37 -0.75 4.32 3.94 1u4aA8 LYS 41 HB2 -0.02 0.21 0.07 -0.04 1.87 2.09 1u4aA8 LYS 41 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.69 1u4aA8 LYS 41 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1u4aA8 LYS 41 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1u4aA8 LYS 41 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1u4aA8 LYS 41 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1u4aA8 LYS 41 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 1u4aA8 LYS 41 HE3 -0.03 -0.04 0.06 -0.04 2.99 2.93 1u4aA8 LEU 42 H -0.05 0.23 -0.24 -0.55 8.37 7.77 1u4aA8 LEU 42 HA -0.06 0.13 0.47 -0.75 4.35 4.13 1u4aA8 LEU 42 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 1u4aA8 LEU 42 HB3 -0.00 0.04 0.09 -0.04 1.64 1.73 1u4aA8 LEU 42 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 1u4aA8 LEU 42 HD13 0.07 0.03 -0.17 -0.04 0.93 0.82 1u4aA8 LEU 42 HD23 0.17 -0.01 -0.18 -0.04 0.89 0.83 1u4aA8 MET 43 H -0.14 0.61 -0.00 -0.55 8.47 8.39 1u4aA8 MET 43 HA 0.19 0.03 0.34 -0.75 4.52 4.32 1u4aA8 MET 43 HB2 -0.64 0.02 0.01 -0.04 2.15 1.49 1u4aA8 MET 43 HB3 -0.20 0.04 0.04 -0.04 2.03 1.87 1u4aA8 MET 43 HG2 0.13 0.00 -0.03 -0.04 2.63 2.70 1u4aA8 MET 43 HG3 -0.53 -0.05 -0.10 -0.04 2.56 1.83 1u4aA8 MET 43 HE3 -0.08 -0.02 -0.04 -0.04 2.10 1.91 1u4aA8 LYS 44 H -0.06 0.75 -0.15 -0.55 8.42 8.40 1u4aA8 LYS 44 HA -0.02 -0.03 0.34 -0.75 4.32 3.86 1u4aA8 LYS 44 HB2 -0.05 0.17 0.15 -0.04 1.87 2.10 1u4aA8 LYS 44 HB3 -0.04 0.00 -0.05 -0.04 1.79 1.67 1u4aA8 LYS 44 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 1u4aA8 LYS 44 HG3 -0.05 0.00 0.04 -0.04 1.46 1.41 1u4aA8 LYS 44 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.52 1u4aA8 LYS 44 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 1u4aA8 LYS 44 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1u4aA8 LYS 44 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 1u4aA8 ALA 45 H -0.07 0.43 -0.21 -0.55 8.40 8.00 1u4aA8 ALA 45 HA -0.10 0.04 0.41 -0.75 4.34 3.93 1u4aA8 ALA 45 HB3 -0.27 0.05 0.11 -0.04 1.41 1.26 1u4aA8 TYR 46 H 0.01 0.50 -0.28 -0.55 8.29 7.97 1u4aA8 TYR 46 HA -0.10 0.07 0.47 -0.75 4.56 4.24 1u4aA8 TYR 46 HB2 0.01 0.03 0.04 -0.04 3.06 3.10 1u4aA8 TYR 46 HB3 0.10 -0.02 0.13 -0.04 2.98 3.15 1u4aA8 TYR 46 HD2 0.24 -0.01 -0.07 -0.04 7.15 7.26 1u4aA8 TYR 46 HE2 0.06 -0.01 -0.08 -0.04 6.85 6.78 1u4aA8 SER 47 H 0.10 0.81 0.03 -0.55 8.46 8.86 1u4aA8 SER 47 HA -0.13 -0.01 0.37 -0.75 4.49 3.96 1u4aA8 SER 47 HB2 0.03 0.20 0.03 -0.04 3.95 4.17 1u4aA8 SER 47 HB3 0.00 -0.04 -0.36 -0.04 3.93 3.49 1u4aA8 GLU 48 H -0.03 0.50 -0.25 -0.55 8.60 8.27 1u4aA8 GLU 48 HA -0.03 0.05 0.36 -0.75 4.29 3.92 1u4aA8 GLU 48 HB2 -0.03 0.15 0.13 -0.04 2.09 2.30 1u4aA8 GLU 48 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 1u4aA8 GLU 48 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.21 1u4aA8 GLU 48 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1u4aA8 ARG 49 H -0.05 0.30 -0.38 -0.55 8.46 7.77 1u4aA8 ARG 49 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 1u4aA8 ARG 49 HB2 0.06 0.28 0.23 -0.04 1.90 2.42 1u4aA8 ARG 49 HB3 0.08 0.00 0.07 -0.04 1.80 1.91 1u4aA8 ARG 49 HG2 0.11 -0.00 0.09 -0.04 1.67 1.82 1u4aA8 ARG 49 HG3 0.31 -0.05 0.04 -0.04 1.67 1.93 1u4aA8 ARG 49 HD2 0.30 -0.06 -0.02 -0.04 3.22 3.40 1u4aA8 ARG 49 HD3 0.19 0.02 -0.09 -0.04 3.22 3.29 1u4aA8 GLN 50 H -0.14 0.35 -0.25 -0.55 8.47 7.88 1u4aA8 GLN 50 HA -0.07 0.06 0.56 -0.75 4.36 4.16 1u4aA8 GLN 50 HB2 -0.24 -0.07 0.17 -0.04 2.15 1.98 1u4aA8 GLN 50 HB3 -0.13 -0.02 -0.03 -0.04 2.02 1.81 1u4aA8 GLN 50 HG2 -0.28 0.01 -0.04 -0.04 2.40 2.05 1u4aA8 GLN 50 HG3 -0.69 -0.07 -0.05 -0.04 2.39 1.54 1u4aA8 GLN 50 HE21 -0.04 0.08 -0.03 -0.04 6.97 6.93 1u4aA8 GLN 50 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1u4aA8 GLY 51 H -0.08 0.18 0.17 -0.55 8.43 8.16 1u4aA8 GLY 51 HA2 -0.02 0.08 0.27 -0.51 4.01 3.84 1u4aA8 GLY 51 HA3 -0.02 0.07 0.66 -0.51 4.01 4.21 1u4aA8 LEU 52 H -0.04 0.54 0.20 -0.55 8.37 8.53 1u4aA8 LEU 52 HA -0.00 0.22 0.88 -0.75 4.35 4.70 1u4aA8 LEU 52 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 1u4aA8 LEU 52 HB3 0.02 -0.04 0.21 -0.04 1.64 1.80 1u4aA8 LEU 52 HG -0.05 -0.11 -0.23 -0.04 1.64 1.22 1u4aA8 LEU 52 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 1u4aA8 LEU 52 HD23 0.01 0.05 -0.07 -0.04 0.89 0.83 1u4aA8 SER 53 H 0.02 0.22 0.17 -0.55 8.46 8.32 1u4aA8 SER 53 HA 0.00 0.25 0.68 -0.75 4.49 4.67 1u4aA8 SER 53 HB2 0.01 -0.07 -0.03 -0.04 3.95 3.82 1u4aA8 SER 53 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 1u4aA8 MET 54 H -0.00 0.25 0.07 -0.55 8.47 8.24 1u4aA8 MET 54 HA 0.00 0.15 0.65 -0.75 4.52 4.57 1u4aA8 MET 54 HB2 -0.02 -0.02 0.17 -0.04 2.15 2.24 1u4aA8 MET 54 HB3 -0.02 0.03 0.03 -0.04 2.03 2.03 1u4aA8 MET 54 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.61 1u4aA8 MET 54 HG3 -0.01 0.03 -0.05 -0.04 2.56 2.50 1u4aA8 MET 54 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 1u4aA8 ARG 55 H 0.01 0.07 -0.62 -0.55 8.46 7.37 1u4aA8 ARG 55 HA 0.01 0.24 0.88 -0.75 4.34 4.71 1u4aA8 ARG 55 HB2 0.01 0.05 0.10 -0.04 1.90 2.02 1u4aA8 ARG 55 HB3 0.00 0.00 -0.07 -0.04 1.80 1.70 1u4aA8 ARG 55 HG2 0.01 -0.13 -0.09 -0.04 1.67 1.42 1u4aA8 ARG 55 HG3 0.01 0.06 -0.18 -0.04 1.67 1.52 1u4aA8 ARG 55 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.09 1u4aA8 ARG 55 HD3 0.01 0.05 -0.06 -0.04 3.22 3.17 1u4aA8 GLN 56 H 0.03 0.11 -0.19 -0.55 8.47 7.87 1u4aA8 GLN 56 HA 0.04 0.13 0.55 -0.75 4.36 4.32 1u4aA8 GLN 56 HB2 0.02 0.08 -0.29 -0.04 2.15 1.92 1u4aA8 GLN 56 HB3 0.03 -0.00 0.16 -0.04 2.02 2.17 1u4aA8 GLN 56 HG2 0.04 0.00 0.06 -0.04 2.40 2.46 1u4aA8 GLN 56 HG3 0.03 0.01 0.03 -0.04 2.39 2.41 1u4aA8 GLN 56 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 1u4aA8 GLN 56 HE22 0.03 0.13 0.04 -0.04 7.69 7.86 1u4aA8 ILE 57 H 0.06 0.24 0.08 -0.55 8.25 8.08 1u4aA8 ILE 57 HA 0.12 0.21 0.79 -0.75 4.18 4.55 1u4aA8 ILE 57 HB 0.11 -0.09 -0.06 -0.04 1.89 1.82 1u4aA8 ILE 57 HG12 0.07 -0.34 -0.49 -0.04 1.49 0.69 1u4aA8 ILE 57 HG13 0.09 0.00 -0.03 -0.04 1.21 1.23 1u4aA8 ILE 57 HG23 0.37 0.01 -0.05 -0.04 0.93 1.22 1u4aA8 ILE 57 HD13 0.10 -0.02 0.08 -0.04 0.88 0.99 1u4aA8 ARG 58 H 0.18 0.34 0.18 -0.55 8.46 8.61 1u4aA8 ARG 58 HA 0.15 0.11 0.87 -0.75 4.34 4.71 1u4aA8 ARG 58 HB2 0.12 -0.05 -0.21 -0.04 1.90 1.72 1u4aA8 ARG 58 HB3 0.14 0.04 0.11 -0.04 1.80 2.05 1u4aA8 ARG 58 HG2 0.18 -0.02 -0.09 -0.04 1.67 1.70 1u4aA8 ARG 58 HG3 0.10 0.03 -0.07 -0.04 1.67 1.70 1u4aA8 ARG 58 HD2 0.09 0.07 0.06 -0.04 3.22 3.40 1u4aA8 ARG 58 HD3 0.10 -0.03 -0.07 -0.04 3.22 3.18 1u4aA8 PHE 59 H 0.23 0.39 0.21 -0.55 8.34 8.62 1u4aA8 PHE 59 HA -0.12 0.12 0.90 -0.75 4.62 4.77 1u4aA8 PHE 59 HB2 -0.02 0.06 -0.04 -0.04 3.15 3.11 1u4aA8 PHE 59 HB3 -0.02 -0.03 -0.16 -0.04 3.06 2.81 1u4aA8 PHE 59 HD2 -0.01 -0.07 -0.36 -0.04 7.28 6.80 1u4aA8 PHE 59 HE2 0.00 0.02 -0.14 -0.04 7.38 7.22 1u4aA8 PHE 59 HZ 0.01 0.04 -0.12 -0.04 7.32 7.21 1u4aA8 ARG 60 H -0.29 0.23 -0.10 -0.55 8.46 7.75 1u4aA8 ARG 60 HA 0.02 0.35 0.81 -0.75 4.34 4.77 1u4aA8 ARG 60 HB2 -0.51 0.25 0.20 -0.04 1.90 1.81 1u4aA8 ARG 60 HB3 -0.06 -0.09 -0.21 -0.04 1.80 1.41 1u4aA8 ARG 60 HG2 -0.01 -0.01 -0.45 -0.04 1.67 1.16 1u4aA8 ARG 60 HG3 -0.14 0.01 -0.12 -0.04 1.67 1.38 1u4aA8 ARG 60 HD2 0.16 0.01 -0.07 -0.04 3.22 3.27 1u4aA8 ARG 60 HD3 0.08 0.05 -0.18 -0.04 3.22 3.13 1u4aA8 PHE 61 H 0.17 0.54 0.03 -0.55 8.34 8.53 1u4aA8 PHE 61 HA -0.05 0.05 0.71 -0.75 4.62 4.58 1u4aA8 PHE 61 HB2 0.01 -0.06 0.01 -0.04 3.15 3.08 1u4aA8 PHE 61 HB3 0.00 0.04 0.17 -0.04 3.06 3.23 1u4aA8 PHE 61 HD2 -0.00 -0.04 -0.09 -0.04 7.28 7.11 1u4aA8 PHE 61 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 1u4aA8 PHE 61 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 1u4aA8 ASP 62 H -0.31 0.22 0.29 -0.55 8.40 8.05 1u4aA8 ASP 62 HA -0.18 0.05 0.31 -0.75 4.63 4.06 1u4aA8 ASP 62 HB2 -0.59 -0.03 -0.22 -0.04 2.71 1.83 1u4aA8 ASP 62 HB3 -0.08 0.05 0.24 -0.04 2.70 2.87 1u4aA8 GLY 63 H -0.04 0.11 -0.59 -0.55 8.43 7.36 1u4aA8 GLY 63 HA2 0.07 0.00 0.23 -0.51 4.01 3.80 1u4aA8 GLY 63 HA3 0.04 0.22 0.71 -0.51 4.01 4.47 1u4aA8 GLN 64 H 0.08 0.40 -0.58 -0.55 8.47 7.83 1u4aA8 GLN 64 HA 0.07 0.10 0.40 -0.75 4.36 4.18 1u4aA8 GLN 64 HB2 0.14 0.12 0.11 -0.04 2.15 2.48 1u4aA8 GLN 64 HB3 0.13 -0.14 0.09 -0.04 2.02 2.07 1u4aA8 GLN 64 HG2 0.05 0.07 0.04 -0.04 2.40 2.52 1u4aA8 GLN 64 HG3 0.06 0.00 0.02 -0.04 2.39 2.44 1u4aA8 GLN 64 HE21 0.07 0.06 0.01 -0.04 6.97 7.06 1u4aA8 GLN 64 HE22 -0.00 -0.09 -0.01 -0.04 7.69 7.55 1u4aA8 PRO 65 HA 0.06 0.09 0.56 -0.51 4.44 4.64 1u4aA8 PRO 65 HB2 0.05 -0.03 0.07 -0.04 2.28 2.33 1u4aA8 PRO 65 HB3 0.08 0.01 0.09 -0.04 2.02 2.15 1u4aA8 PRO 65 HG2 0.05 -0.01 0.12 -0.04 2.03 2.15 1u4aA8 PRO 65 HG3 0.08 0.11 0.14 -0.04 2.03 2.31 1u4aA8 PRO 65 HD2 0.05 0.03 0.24 -0.04 3.68 3.96 1u4aA8 PRO 65 HD3 0.06 0.26 0.36 -0.04 3.65 4.29 1u4aA8 ILE 66 H 0.08 0.75 0.47 -0.55 8.25 9.00 1u4aA8 ILE 66 HA 0.03 0.12 0.74 -0.75 4.18 4.32 1u4aA8 ILE 66 HB 0.01 -0.08 0.10 -0.04 1.89 1.88 1u4aA8 ILE 66 HG12 0.09 -0.06 -0.10 -0.04 1.49 1.38 1u4aA8 ILE 66 HG13 0.12 0.27 0.02 -0.04 1.21 1.58 1u4aA8 ILE 66 HG23 0.02 0.01 -0.21 -0.04 0.93 0.72 1u4aA8 ILE 66 HD13 0.09 -0.05 -0.26 -0.04 0.88 0.62 1u4aA8 ASN 67 H -0.00 0.12 0.13 -0.55 8.53 8.23 1u4aA8 ASN 67 HA 0.00 0.25 0.85 -0.75 4.76 5.11 1u4aA8 ASN 67 HB2 -0.01 0.06 0.09 -0.04 2.88 2.97 1u4aA8 ASN 67 HB3 -0.03 -0.16 0.12 -0.04 2.79 2.68 1u4aA8 ASN 67 HD21 -0.01 -0.07 0.07 -0.04 7.03 6.98 1u4aA8 ASN 67 HD22 0.01 0.09 0.03 -0.04 7.74 7.83 1u4aA8 GLU 68 H -0.08 0.25 0.12 -0.55 8.60 8.35 1u4aA8 GLU 68 HA -0.28 0.08 0.30 -0.75 4.29 3.63 1u4aA8 GLU 68 HB2 -0.16 -0.03 0.08 -0.04 2.09 1.95 1u4aA8 GLU 68 HB3 -0.18 0.05 0.07 -0.04 1.99 1.89 1u4aA8 GLU 68 HG2 -0.07 -0.03 -0.06 -0.04 2.34 2.14 1u4aA8 GLU 68 HG3 -0.07 0.06 -0.02 -0.04 2.34 2.27 1u4aA8 THR 69 H -0.06 0.04 -0.44 -0.55 8.28 7.27 1u4aA8 THR 69 HA -0.05 0.15 0.64 -0.75 4.39 4.37 1u4aA8 THR 69 HB -0.03 0.07 0.21 -0.04 4.32 4.52 1u4aA8 THR 69 HG23 -0.03 0.01 0.01 -0.04 1.22 1.16 1u4aA8 ASP 70 H -0.08 0.14 -0.70 -0.55 8.40 7.22 1u4aA8 ASP 70 HA -0.04 0.18 0.59 -0.75 4.63 4.60 1u4aA8 ASP 70 HB2 -0.06 0.31 0.08 -0.04 2.71 3.00 1u4aA8 ASP 70 HB3 -0.06 -0.07 -0.01 -0.04 2.70 2.52 1u4aA8 THR 71 H -0.06 0.05 0.13 -0.55 8.28 7.85 1u4aA8 THR 71 HA -0.06 0.07 0.42 -0.75 4.39 4.06 1u4aA8 THR 71 HB -0.05 0.06 -0.10 -0.04 4.32 4.19 1u4aA8 THR 71 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.13 1u4aA8 PRO 72 HA -0.07 0.17 0.37 -0.51 4.44 4.40 1u4aA8 PRO 72 HB2 -0.07 -0.04 0.14 -0.04 2.28 2.26 1u4aA8 PRO 72 HB3 -0.06 0.13 0.09 -0.04 2.02 2.15 1u4aA8 PRO 72 HG2 -0.04 0.09 0.11 -0.04 2.03 2.15 1u4aA8 PRO 72 HG3 -0.04 0.13 0.10 -0.04 2.03 2.17 1u4aA8 PRO 72 HD2 -0.05 -0.11 0.26 -0.04 3.68 3.74 1u4aA8 PRO 72 HD3 -0.05 0.24 0.15 -0.04 3.65 3.96 1u4aA8 ALA 73 H -0.12 0.07 -0.06 -0.55 8.40 7.74 1u4aA8 ALA 73 HA -0.29 0.15 0.38 -0.75 4.34 3.83 1u4aA8 ALA 73 HB3 -0.39 0.03 0.01 -0.04 1.41 1.01 1u4aA8 GLN 74 H -0.13 -0.10 -0.42 -0.55 8.47 7.28 1u4aA8 GLN 74 HA -0.08 0.03 0.25 -0.75 4.36 3.80 1u4aA8 GLN 74 HB2 -0.07 -0.23 -0.06 -0.04 2.15 1.76 1u4aA8 GLN 74 HB3 -0.06 0.18 -0.02 -0.04 2.02 2.07 1u4aA8 GLN 74 HG2 -0.02 -0.05 -0.07 -0.04 2.40 2.22 1u4aA8 GLN 74 HG3 -0.03 -0.04 -0.19 -0.04 2.39 2.09 1u4aA8 GLN 74 HE21 0.02 -0.11 -0.19 -0.04 6.97 6.65 1u4aA8 GLN 74 HE22 0.01 0.10 -0.41 -0.04 7.69 7.35 1u4aA8 LEU 75 H -0.09 0.50 -0.23 -0.55 8.37 8.00 1u4aA8 LEU 75 HA -0.07 0.08 0.52 -0.75 4.35 4.12 1u4aA8 LEU 75 HB2 -0.08 0.01 0.03 -0.04 1.64 1.56 1u4aA8 LEU 75 HB3 -0.08 0.02 -0.06 -0.04 1.64 1.48 1u4aA8 LEU 75 HG -0.12 0.00 -0.05 -0.04 1.64 1.43 1u4aA8 LEU 75 HD13 -0.12 -0.03 -0.10 -0.04 0.93 0.64 1u4aA8 LEU 75 HD23 -0.11 0.02 0.00 -0.04 0.89 0.76 1u4aA8 GLU 76 H -0.11 0.40 -0.09 -0.55 8.60 8.25 1u4aA8 GLU 76 HA -0.06 -0.01 0.37 -0.75 4.29 3.85 1u4aA8 GLU 76 HB2 -0.17 -0.03 0.22 -0.04 2.09 2.07 1u4aA8 GLU 76 HB3 -0.12 -0.05 -0.04 -0.04 1.99 1.74 1u4aA8 GLU 76 HG2 -0.06 -0.05 0.00 -0.04 2.34 2.19 1u4aA8 GLU 76 HG3 -0.05 0.02 0.06 -0.04 2.34 2.33 1u4aA8 MET 77 H -0.09 0.19 -0.63 -0.55 8.47 7.40 1u4aA8 MET 77 HA 0.03 -0.02 0.31 -0.75 4.52 4.08 1u4aA8 MET 77 HB2 0.00 0.20 -0.14 -0.04 2.15 2.18 1u4aA8 MET 77 HB3 0.06 -0.22 -0.09 -0.04 2.03 1.73 1u4aA8 MET 77 HG2 0.15 -0.11 -0.11 -0.04 2.63 2.52 1u4aA8 MET 77 HG3 -0.13 0.22 -0.02 -0.04 2.56 2.59 1u4aA8 MET 77 HE3 -0.04 -0.07 -0.30 -0.04 2.10 1.65 1u4aA8 GLU 78 H 0.04 -0.10 0.04 -0.55 8.60 8.03 1u4aA8 GLU 78 HA 0.01 0.28 0.83 -0.75 4.29 4.66 1u4aA8 GLU 78 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 1u4aA8 GLU 78 HB3 0.01 0.15 -0.07 -0.04 1.99 2.04 1u4aA8 GLU 78 HG2 0.03 -0.03 0.12 -0.04 2.34 2.42 1u4aA8 GLU 78 HG3 0.03 -0.13 0.09 -0.04 2.34 2.28 1u4aA8 ASP 79 H 0.04 -0.04 0.13 -0.55 8.40 7.98 1u4aA8 ASP 79 HA 0.04 0.02 0.58 -0.75 4.63 4.52 1u4aA8 ASP 79 HB2 0.03 0.08 -0.33 -0.04 2.71 2.45 1u4aA8 ASP 79 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 1u4aA8 GLU 80 H 0.03 0.07 0.18 -0.55 8.60 8.33 1u4aA8 GLU 80 HA 0.03 0.37 1.06 -0.75 4.29 4.99 1u4aA8 GLU 80 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 1u4aA8 GLU 80 HB3 0.02 -0.01 0.19 -0.04 1.99 2.15 1u4aA8 GLU 80 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 1u4aA8 GLU 80 HG3 0.01 0.09 0.09 -0.04 2.34 2.50 1u4aA8 ASP 81 H 0.04 0.58 0.28 -0.55 8.40 8.74 1u4aA8 ASP 81 HA 0.03 0.14 0.66 -0.75 4.63 4.70 1u4aA8 ASP 81 HB2 0.12 -0.04 -0.25 -0.04 2.71 2.51 1u4aA8 ASP 81 HB3 0.24 0.02 -0.07 -0.04 2.70 2.84 1u4aA8 THR 82 H -0.12 0.24 0.22 -0.55 8.28 8.07 1u4aA8 THR 82 HA -0.05 0.11 0.94 -0.75 4.39 4.63 1u4aA8 THR 82 HB -0.06 0.03 -0.04 -0.04 4.32 4.21 1u4aA8 THR 82 HG23 -0.14 -0.02 -0.02 -0.04 1.22 1.01 1u4aA8 ILE 83 H -0.12 0.65 0.39 -0.55 8.25 8.61 1u4aA8 ILE 83 HA -0.21 0.04 0.88 -0.75 4.18 4.14 1u4aA8 ILE 83 HB -0.19 -0.05 -0.16 -0.04 1.89 1.44 1u4aA8 ILE 83 HG12 0.01 0.01 -0.29 -0.04 1.49 1.17 1u4aA8 ILE 83 HG13 -0.16 0.08 0.02 -0.04 1.21 1.11 1u4aA8 ILE 83 HG23 0.17 0.05 -0.17 -0.04 0.93 0.93 1u4aA8 ILE 83 HD13 -0.26 -0.01 -0.17 -0.04 0.88 0.39 1u4aA8 ASP 84 H -0.27 0.66 0.27 -0.55 8.40 8.51 1u4aA8 ASP 84 HA -0.25 0.50 1.11 -0.75 4.63 5.24 1u4aA8 ASP 84 HB2 -0.41 -0.04 0.25 -0.04 2.71 2.47 1u4aA8 ASP 84 HB3 -0.16 0.03 0.04 -0.04 2.70 2.57 1u4aA8 VAL 85 H -0.39 0.48 0.09 -0.55 8.24 7.87 1u4aA8 VAL 85 HA -0.55 0.13 0.91 -0.75 4.13 3.86 1u4aA8 VAL 85 HB -0.38 0.06 0.01 -0.04 2.12 1.77 1u4aA8 VAL 85 HG13 -1.58 -0.04 -0.09 -0.04 0.97 -0.78 1u4aA8 VAL 85 HG23 -0.16 0.02 -0.06 -0.04 0.95 0.71 1u4aA8 PHE 86 H -0.32 0.29 0.29 -0.55 8.34 8.05 1u4aA8 PHE 86 HA -0.00 0.06 0.83 -0.75 4.62 4.75 1u4aA8 PHE 86 HB2 0.02 -0.03 0.00 -0.04 3.15 3.09 1u4aA8 PHE 86 HB3 0.01 0.04 0.06 -0.04 3.06 3.13 1u4aA8 PHE 86 HD2 -0.01 -0.03 -0.14 -0.04 7.28 7.06 1u4aA8 PHE 86 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 1u4aA8 PHE 86 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.20 1u4aA8 GLN 87 H 0.17 0.22 0.18 -0.55 8.47 8.50 1u4aA8 GLN 87 HA 0.11 0.09 0.86 -0.75 4.36 4.67 1u4aA8 GLN 87 HB2 0.07 0.02 0.02 -0.04 2.15 2.22 1u4aA8 GLN 87 HB3 0.07 0.10 0.08 -0.04 2.02 2.22 1u4aA8 GLN 87 HG2 0.09 0.03 -0.03 -0.04 2.40 2.46 1u4aA8 GLN 87 HG3 0.10 -0.08 -0.68 -0.04 2.39 1.69 1u4aA8 GLN 87 HE21 0.10 0.05 -0.14 -0.04 6.97 6.93 1u4aA8 GLN 87 HE22 0.07 0.01 -0.09 -0.04 7.69 7.65 1u4aA8 GLN 88 H 0.06 0.12 0.08 -0.55 8.47 8.18 1u4aA8 GLN 88 HA 0.04 0.21 0.72 -0.75 4.36 4.57 1u4aA8 GLN 88 HB2 0.04 -0.02 0.02 -0.04 2.15 2.15 1u4aA8 GLN 88 HB3 0.03 -0.05 0.09 -0.04 2.02 2.05 1u4aA8 GLN 88 HG2 0.06 -0.03 -0.10 -0.04 2.40 2.30 1u4aA8 GLN 88 HG3 0.04 0.03 -0.04 -0.04 2.39 2.38 1u4aA8 GLN 88 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 1u4aA8 GLN 88 HE22 0.04 0.03 -0.07 -0.04 7.69 7.65 1u4aA8 GLN 89 H 0.02 0.13 0.02 -0.55 8.47 8.10 1u4aA8 GLN 89 HA 0.02 0.25 0.85 -0.75 4.36 4.72 1u4aA8 GLN 89 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.07 1u4aA8 GLN 89 HB3 0.01 0.04 0.13 -0.04 2.02 2.15 1u4aA8 GLN 89 HG2 0.01 -0.00 0.07 -0.04 2.40 2.43 1u4aA8 GLN 89 HG3 0.01 0.03 0.09 -0.04 2.39 2.48 1u4aA8 GLN 89 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1u4aA8 GLN 89 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1u4aA8 THR 90 H 0.02 0.02 -0.26 -0.55 8.28 7.52 1u4aA8 THR 90 HA 0.02 -0.04 0.36 -0.75 4.39 3.97 1u4aA8 THR 90 HB 0.01 0.12 0.29 -0.04 4.32 4.70 1u4aA8 THR 90 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1u4aA8 GLY 91 H 0.01 0.02 0.03 -0.55 8.43 7.95 1u4aA8 GLY 91 HA2 0.01 0.24 0.70 -0.51 4.01 4.45 1u4aA8 GLY 91 HA3 0.01 -0.04 0.32 -0.51 4.01 3.79 1u4aA8 GLY 92 H 0.01 0.07 0.04 -0.55 8.43 8.00 1u4aA8 GLY 92 HA2 0.01 0.18 0.30 -0.51 4.01 3.99 1u4aA8 GLY 92 HA3 0.01 0.05 0.19 -0.51 4.01 3.75