============================================================================= 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 -14.295 -1.735 5.032 -99.200 -91.000 PHE 18 1.000 -2.740 -2.527 7.420 -99.200 -91.000 HIS 23 0.900 -15.929 6.479 -3.619 -99.200 -91.000 TYR 33 0.840 2.330 -2.568 4.531 -99.200 -91.000 PHE 46 1.000 2.170 0.338 -0.914 -99.200 -91.000 PHE 48 1.000 -2.477 -2.200 -9.115 -99.200 -91.000 PHE 73 1.000 11.228 -3.870 -4.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u4aA20 ASN 14 HA 0.05 -0.03 0.11 -0.75 4.76 4.13 1u4aA20 ASN 14 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 1u4aA20 ASN 14 HB3 0.00 0.00 0.15 -0.04 2.79 2.90 1u4aA20 ASN 14 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1u4aA20 ASN 14 HD22 0.01 -0.00 0.01 -0.04 7.74 7.73 1u4aA20 ASP 15 H -0.22 0.22 -0.04 -0.55 8.40 7.81 1u4aA20 ASP 15 HA -0.10 0.21 0.91 -0.75 4.63 4.90 1u4aA20 ASP 15 HB2 -0.21 -0.02 0.13 -0.04 2.71 2.58 1u4aA20 ASP 15 HB3 -0.15 -0.04 0.14 -0.04 2.70 2.61 1u4aA20 HIS 16 H -0.00 0.30 -0.05 -0.55 8.41 8.11 1u4aA20 HIS 16 HA 0.01 0.17 0.73 -0.75 4.63 4.79 1u4aA20 HIS 16 HB2 0.02 -0.03 -0.15 -0.04 3.26 3.06 1u4aA20 HIS 16 HB3 0.03 -0.02 -0.14 -0.04 3.20 3.02 1u4aA20 HIS 16 HD2 0.03 -0.11 -0.32 -0.04 6.97 6.51 1u4aA20 HIS 16 HE1 0.01 0.02 -0.09 -0.04 7.75 7.65 1u4aA20 ILE 17 H 0.12 0.67 0.26 -0.55 8.25 8.75 1u4aA20 ILE 17 HA 0.05 0.15 0.91 -0.75 4.18 4.53 1u4aA20 ILE 17 HB 0.03 -0.03 -0.24 -0.04 1.89 1.61 1u4aA20 ILE 17 HG12 0.05 0.22 0.00 -0.04 1.49 1.73 1u4aA20 ILE 17 HG13 0.05 -0.10 -0.07 -0.04 1.21 1.05 1u4aA20 ILE 17 HG23 0.00 0.03 -0.32 -0.04 0.93 0.60 1u4aA20 ILE 17 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.60 1u4aA20 ASN 18 H 0.05 0.36 0.31 -0.55 8.53 8.70 1u4aA20 ASN 18 HA 0.06 0.05 0.62 -0.75 4.76 4.74 1u4aA20 ASN 18 HB2 0.04 0.06 0.18 -0.04 2.88 3.13 1u4aA20 ASN 18 HB3 0.04 -0.05 -0.03 -0.04 2.79 2.71 1u4aA20 ASN 18 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 1u4aA20 ASN 18 HD22 0.03 0.00 -0.07 -0.04 7.74 7.66 1u4aA20 LEU 19 H 0.10 0.66 0.34 -0.55 8.37 8.91 1u4aA20 LEU 19 HA 0.07 0.21 0.94 -0.75 4.35 4.81 1u4aA20 LEU 19 HB2 0.13 0.15 0.14 -0.04 1.64 2.01 1u4aA20 LEU 19 HB3 0.09 -0.10 -0.14 -0.04 1.64 1.44 1u4aA20 LEU 19 HG 0.04 -0.08 -0.17 -0.04 1.64 1.39 1u4aA20 LEU 19 HD13 0.03 0.02 -0.21 -0.04 0.93 0.72 1u4aA20 LEU 19 HD23 0.05 0.09 -0.47 -0.04 0.89 0.52 1u4aA20 LYS 20 H 0.06 0.56 0.23 -0.55 8.42 8.72 1u4aA20 LYS 20 HA 0.09 0.16 0.82 -0.75 4.32 4.63 1u4aA20 LYS 20 HB2 0.04 0.08 0.29 -0.04 1.87 2.24 1u4aA20 LYS 20 HB3 0.04 -0.00 0.09 -0.04 1.79 1.87 1u4aA20 LYS 20 HG2 0.03 0.00 -0.03 -0.04 1.46 1.43 1u4aA20 LYS 20 HG3 0.05 0.01 -0.06 -0.04 1.46 1.42 1u4aA20 LYS 20 HD2 0.04 -0.03 -0.14 -0.04 1.69 1.52 1u4aA20 LYS 20 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1u4aA20 LYS 20 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1u4aA20 LYS 20 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.89 1u4aA20 VAL 21 H 0.14 0.51 0.30 -0.55 8.24 8.64 1u4aA20 VAL 21 HA -0.11 -0.03 0.55 -0.75 4.13 3.80 1u4aA20 VAL 21 HB 0.22 0.04 0.11 -0.04 2.12 2.45 1u4aA20 VAL 21 HG13 -0.64 -0.02 -0.18 -0.04 0.97 0.08 1u4aA20 VAL 21 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1u4aA20 ALA 22 H -0.06 0.42 0.20 -0.55 8.40 8.42 1u4aA20 ALA 22 HA 0.05 0.18 1.02 -0.75 4.34 4.83 1u4aA20 ALA 22 HB3 0.02 0.02 0.19 -0.04 1.41 1.60 1u4aA20 GLY 23 H 0.07 0.78 0.39 -0.55 8.43 9.12 1u4aA20 GLY 23 HA2 0.05 0.28 0.75 -0.51 4.01 4.58 1u4aA20 GLY 23 HA3 0.06 -0.07 0.38 -0.51 4.01 3.88 1u4aA20 GLN 24 H -0.07 0.44 0.37 -0.55 8.47 8.66 1u4aA20 GLN 24 HA -0.16 0.12 0.41 -0.75 4.36 3.98 1u4aA20 GLN 24 HB2 -0.89 0.04 0.20 -0.04 2.15 1.45 1u4aA20 GLN 24 HB3 -0.42 -0.10 0.20 -0.04 2.02 1.66 1u4aA20 GLN 24 HG2 -0.38 0.05 0.07 -0.04 2.40 2.09 1u4aA20 GLN 24 HG3 -1.48 -0.01 0.03 -0.04 2.39 0.89 1u4aA20 GLN 24 HE21 -0.91 -0.13 0.06 -0.04 6.97 5.94 1u4aA20 GLN 24 HE22 -0.26 0.08 0.04 -0.04 7.69 7.50 1u4aA20 ASP 25 H -0.07 0.00 -0.10 -0.55 8.40 7.68 1u4aA20 ASP 25 HA -0.07 0.09 0.37 -0.75 4.63 4.27 1u4aA20 ASP 25 HB2 -0.03 -0.08 0.07 -0.04 2.71 2.63 1u4aA20 ASP 25 HB3 -0.01 0.03 -0.14 -0.04 2.70 2.54 1u4aA20 GLY 26 H -0.02 -0.03 -0.46 -0.55 8.43 7.37 1u4aA20 GLY 26 HA2 -0.01 0.08 0.22 -0.51 4.01 3.79 1u4aA20 GLY 26 HA3 -0.01 0.19 0.90 -0.51 4.01 4.58 1u4aA20 SER 27 H 0.02 0.19 0.21 -0.55 8.46 8.33 1u4aA20 SER 27 HA 0.02 0.24 0.81 -0.75 4.49 4.81 1u4aA20 SER 27 HB2 0.02 -0.01 -0.21 -0.04 3.95 3.71 1u4aA20 SER 27 HB3 0.06 -0.06 -0.06 -0.04 3.93 3.83 1u4aA20 VAL 28 H 0.04 0.23 0.08 -0.55 8.24 8.04 1u4aA20 VAL 28 HA 0.08 0.21 0.99 -0.75 4.13 4.66 1u4aA20 VAL 28 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 1u4aA20 VAL 28 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1u4aA20 VAL 28 HG23 0.03 0.03 -0.22 -0.04 0.95 0.74 1u4aA20 VAL 29 H 0.19 0.37 0.22 -0.55 8.24 8.47 1u4aA20 VAL 29 HA 0.06 0.18 0.92 -0.75 4.13 4.54 1u4aA20 VAL 29 HB 0.29 -0.04 0.03 -0.04 2.12 2.35 1u4aA20 VAL 29 HG13 0.08 0.02 -0.06 -0.04 0.97 0.98 1u4aA20 VAL 29 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 1u4aA20 GLN 30 H 0.02 0.20 0.18 -0.55 8.47 8.32 1u4aA20 GLN 30 HA 0.14 0.23 1.09 -0.75 4.36 5.06 1u4aA20 GLN 30 HB2 0.02 0.00 -0.04 -0.04 2.15 2.10 1u4aA20 GLN 30 HB3 -0.03 0.00 0.11 -0.04 2.02 2.06 1u4aA20 GLN 30 HG2 0.03 0.01 -0.23 -0.04 2.40 2.17 1u4aA20 GLN 30 HG3 0.05 -0.01 -0.16 -0.04 2.39 2.23 1u4aA20 GLN 30 HE21 0.02 -0.03 -0.13 -0.04 6.97 6.79 1u4aA20 GLN 30 HE22 0.01 0.01 -0.07 -0.04 7.69 7.59 1u4aA20 PHE 31 H 0.25 0.60 0.34 -0.55 8.34 8.97 1u4aA20 PHE 31 HA 0.05 0.19 0.93 -0.75 4.62 5.03 1u4aA20 PHE 31 HB2 0.22 -0.04 -0.01 -0.04 3.15 3.28 1u4aA20 PHE 31 HB3 0.11 -0.00 -0.08 -0.04 3.06 3.05 1u4aA20 PHE 31 HD2 0.11 -0.03 -0.14 -0.04 7.28 7.19 1u4aA20 PHE 31 HE2 -0.08 0.00 -0.05 -0.04 7.38 7.21 1u4aA20 PHE 31 HZ -0.04 0.04 -0.04 -0.04 7.32 7.24 1u4aA20 LYS 32 H 0.13 0.21 0.17 -0.55 8.42 8.38 1u4aA20 LYS 32 HA 0.10 0.44 1.08 -0.75 4.32 5.19 1u4aA20 LYS 32 HB2 0.06 0.01 -0.21 -0.04 1.87 1.69 1u4aA20 LYS 32 HB3 0.04 -0.04 -0.22 -0.04 1.79 1.53 1u4aA20 LYS 32 HG2 -0.06 0.00 -0.07 -0.04 1.46 1.30 1u4aA20 LYS 32 HG3 -0.06 -0.03 0.08 -0.04 1.46 1.41 1u4aA20 LYS 32 HD2 -0.37 -0.01 -0.13 -0.04 1.69 1.14 1u4aA20 LYS 32 HD3 -0.08 0.00 -0.21 -0.04 1.68 1.35 1u4aA20 LYS 32 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.83 1u4aA20 LYS 32 HE3 -0.02 0.00 -0.11 -0.04 2.99 2.82 1u4aA20 ILE 33 H 0.10 0.45 0.25 -0.55 8.25 8.50 1u4aA20 ILE 33 HA 0.08 0.17 0.70 -0.75 4.18 4.38 1u4aA20 ILE 33 HB 0.06 -0.05 0.13 -0.04 1.89 2.00 1u4aA20 ILE 33 HG12 0.07 -0.03 -0.16 -0.04 1.49 1.33 1u4aA20 ILE 33 HG13 0.05 0.06 -0.19 -0.04 1.21 1.10 1u4aA20 ILE 33 HG23 0.07 -0.02 -0.26 -0.04 0.93 0.68 1u4aA20 ILE 33 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 1u4aA20 LYS 34 H 0.11 0.10 0.14 -0.55 8.42 8.23 1u4aA20 LYS 34 HA 0.09 0.22 0.71 -0.75 4.32 4.59 1u4aA20 LYS 34 HB2 0.07 0.05 -0.02 -0.04 1.87 1.92 1u4aA20 LYS 34 HB3 0.12 0.08 0.08 -0.04 1.79 2.03 1u4aA20 LYS 34 HG2 0.09 0.02 0.05 -0.04 1.46 1.58 1u4aA20 LYS 34 HG3 0.07 -0.10 0.04 -0.04 1.46 1.43 1u4aA20 LYS 34 HD2 0.10 -0.04 -0.27 -0.04 1.69 1.45 1u4aA20 LYS 34 HD3 0.09 0.06 -0.08 -0.04 1.68 1.71 1u4aA20 LYS 34 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 1u4aA20 LYS 34 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.89 1u4aA20 ARG 35 H -0.05 0.23 0.07 -0.55 8.46 8.16 1u4aA20 ARG 35 HA -0.06 0.15 0.53 -0.75 4.34 4.20 1u4aA20 ARG 35 HB2 -0.08 0.00 0.05 -0.04 1.90 1.83 1u4aA20 ARG 35 HB3 -0.23 -0.01 0.20 -0.04 1.80 1.71 1u4aA20 ARG 35 HG2 -0.10 -0.02 0.05 -0.04 1.67 1.56 1u4aA20 ARG 35 HG3 -0.08 0.11 -0.05 -0.04 1.67 1.61 1u4aA20 ARG 35 HD2 -0.31 -0.14 0.17 -0.04 3.22 2.90 1u4aA20 ARG 35 HD3 -0.10 0.27 0.16 -0.04 3.22 3.51 1u4aA20 HIS 36 H 0.04 0.37 -0.44 -0.55 8.41 7.84 1u4aA20 HIS 36 HA -0.00 0.10 0.38 -0.75 4.63 4.35 1u4aA20 HIS 36 HB2 0.00 -0.08 -0.25 -0.04 3.26 2.90 1u4aA20 HIS 36 HB3 0.00 -0.02 0.16 -0.04 3.20 3.29 1u4aA20 HIS 36 HD2 -0.01 -0.06 -0.07 -0.04 6.97 6.79 1u4aA20 HIS 36 HE1 -0.00 -0.04 0.04 -0.04 7.75 7.70 1u4aA20 THR 37 H 0.04 0.25 0.09 -0.55 8.28 8.11 1u4aA20 THR 37 HA 0.03 0.15 0.62 -0.75 4.39 4.44 1u4aA20 THR 37 HB 0.01 0.01 -0.02 -0.04 4.32 4.28 1u4aA20 THR 37 HG23 0.03 0.04 0.06 -0.04 1.22 1.31 1u4aA20 PRO 38 HA -0.02 0.19 0.51 -0.51 4.44 4.60 1u4aA20 PRO 38 HB2 -0.03 -0.17 -0.00 -0.04 2.28 2.03 1u4aA20 PRO 38 HB3 -0.03 0.25 0.07 -0.04 2.02 2.27 1u4aA20 PRO 38 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 1u4aA20 PRO 38 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1u4aA20 PRO 38 HD2 -0.00 0.09 0.19 -0.04 3.68 3.91 1u4aA20 PRO 38 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 1u4aA20 LEU 39 H -0.06 0.43 0.03 -0.55 8.37 8.22 1u4aA20 LEU 39 HA -0.08 0.14 0.34 -0.75 4.35 3.99 1u4aA20 LEU 39 HB2 -0.10 -0.17 0.13 -0.04 1.64 1.46 1u4aA20 LEU 39 HB3 -0.20 0.02 -0.05 -0.04 1.64 1.37 1u4aA20 LEU 39 HG -0.08 -0.04 -0.06 -0.04 1.64 1.43 1u4aA20 LEU 39 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 1u4aA20 LEU 39 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.78 1u4aA20 SER 40 H -0.08 0.12 -0.58 -0.55 8.46 7.37 1u4aA20 SER 40 HA -0.13 0.01 0.30 -0.75 4.49 3.91 1u4aA20 SER 40 HB2 -0.06 0.02 0.05 -0.04 3.95 3.91 1u4aA20 SER 40 HB3 -0.05 0.02 -0.10 -0.04 3.93 3.77 1u4aA20 LYS 41 H -0.06 0.42 -0.54 -0.55 8.42 7.69 1u4aA20 LYS 41 HA -0.04 0.07 0.35 -0.75 4.32 3.94 1u4aA20 LYS 41 HB2 -0.02 0.24 0.05 -0.04 1.87 2.10 1u4aA20 LYS 41 HB3 -0.00 0.00 -0.05 -0.04 1.79 1.70 1u4aA20 LYS 41 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 1u4aA20 LYS 41 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 1u4aA20 LYS 41 HD2 -0.02 -0.08 -0.05 -0.04 1.69 1.50 1u4aA20 LYS 41 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 1u4aA20 LYS 41 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1u4aA20 LYS 41 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.85 1u4aA20 LEU 42 H -0.06 0.20 -0.09 -0.55 8.37 7.87 1u4aA20 LEU 42 HA -0.10 0.09 0.37 -0.75 4.35 3.97 1u4aA20 LEU 42 HB2 0.02 0.04 -0.02 -0.04 1.64 1.63 1u4aA20 LEU 42 HB3 -0.05 0.01 0.02 -0.04 1.64 1.58 1u4aA20 LEU 42 HG -0.00 -0.02 -0.08 -0.04 1.64 1.50 1u4aA20 LEU 42 HD13 0.18 0.01 -0.16 -0.04 0.93 0.91 1u4aA20 LEU 42 HD23 0.10 -0.00 -0.30 -0.04 0.89 0.65 1u4aA20 MET 43 H -0.22 0.60 -0.12 -0.55 8.47 8.19 1u4aA20 MET 43 HA -0.36 -0.01 0.28 -0.75 4.52 3.67 1u4aA20 MET 43 HB2 -0.31 0.10 -0.04 -0.04 2.15 1.86 1u4aA20 MET 43 HB3 -0.26 0.05 -0.09 -0.04 2.03 1.68 1u4aA20 MET 43 HG2 -1.46 -0.01 -0.10 -0.04 2.63 1.01 1u4aA20 MET 43 HG3 -0.65 -0.10 -0.18 -0.04 2.56 1.59 1u4aA20 MET 43 HE3 -0.19 -0.01 -0.21 -0.04 2.10 1.65 1u4aA20 LYS 44 H -0.13 0.58 -0.36 -0.55 8.42 7.97 1u4aA20 LYS 44 HA -0.07 0.01 0.44 -0.75 4.32 3.94 1u4aA20 LYS 44 HB2 -0.07 0.24 0.24 -0.04 1.87 2.24 1u4aA20 LYS 44 HB3 -0.05 -0.04 -0.01 -0.04 1.79 1.65 1u4aA20 LYS 44 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.35 1u4aA20 LYS 44 HG3 -0.07 0.04 0.08 -0.04 1.46 1.48 1u4aA20 LYS 44 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.57 1u4aA20 LYS 44 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1u4aA20 LYS 44 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 1u4aA20 LYS 44 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1u4aA20 ALA 45 H -0.11 0.52 0.02 -0.55 8.40 8.28 1u4aA20 ALA 45 HA -0.07 0.02 0.39 -0.75 4.34 3.93 1u4aA20 ALA 45 HB3 -0.11 0.02 0.10 -0.04 1.41 1.39 1u4aA20 TYR 46 H -0.23 0.67 -0.33 -0.55 8.29 7.84 1u4aA20 TYR 46 HA -0.65 0.03 0.36 -0.75 4.56 3.53 1u4aA20 TYR 46 HB2 -0.32 0.13 -0.01 -0.04 3.06 2.82 1u4aA20 TYR 46 HB3 -0.12 0.02 0.08 -0.04 2.98 2.92 1u4aA20 TYR 46 HD2 0.03 0.02 -0.19 -0.04 7.15 6.98 1u4aA20 TYR 46 HE2 0.15 0.02 -0.10 -0.04 6.85 6.88 1u4aA20 SER 47 H 0.07 0.52 -0.06 -0.55 8.46 8.45 1u4aA20 SER 47 HA 0.07 -0.05 0.36 -0.75 4.49 4.11 1u4aA20 SER 47 HB2 0.03 0.22 0.09 -0.04 3.95 4.26 1u4aA20 SER 47 HB3 0.02 0.00 -0.26 -0.04 3.93 3.65 1u4aA20 GLU 48 H -0.04 0.37 -0.50 -0.55 8.60 7.88 1u4aA20 GLU 48 HA -0.01 0.05 0.44 -0.75 4.29 4.01 1u4aA20 GLU 48 HB2 -0.02 0.15 0.05 -0.04 2.09 2.23 1u4aA20 GLU 48 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.03 1u4aA20 GLU 48 HG2 0.00 0.04 -0.11 -0.04 2.34 2.23 1u4aA20 GLU 48 HG3 -0.00 -0.05 -0.02 -0.04 2.34 2.23 1u4aA20 ARG 49 H -0.02 0.75 0.07 -0.55 8.46 8.72 1u4aA20 ARG 49 HA 0.05 -0.00 0.37 -0.75 4.34 4.00 1u4aA20 ARG 49 HB2 0.22 0.28 0.22 -0.04 1.90 2.58 1u4aA20 ARG 49 HB3 0.19 -0.04 -0.04 -0.04 1.80 1.87 1u4aA20 ARG 49 HG2 0.11 -0.02 0.07 -0.04 1.67 1.78 1u4aA20 ARG 49 HG3 0.36 -0.05 0.04 -0.04 1.67 1.99 1u4aA20 ARG 49 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 1u4aA20 ARG 49 HD3 0.06 0.03 -0.00 -0.04 3.22 3.27 1u4aA20 GLN 50 H -0.06 0.38 -0.29 -0.55 8.47 7.96 1u4aA20 GLN 50 HA -0.03 0.04 0.49 -0.75 4.36 4.10 1u4aA20 GLN 50 HB2 -0.12 0.12 0.13 -0.04 2.15 2.23 1u4aA20 GLN 50 HB3 -0.05 -0.04 -0.06 -0.04 2.02 1.83 1u4aA20 GLN 50 HG2 -0.28 -0.10 -0.05 -0.04 2.40 1.93 1u4aA20 GLN 50 HG3 -0.10 -0.01 -0.03 -0.04 2.39 2.22 1u4aA20 GLN 50 HE21 -0.04 0.05 -0.11 -0.04 6.97 6.82 1u4aA20 GLN 50 HE22 0.06 -0.02 -0.11 -0.04 7.69 7.58 1u4aA20 GLY 51 H -0.01 0.05 0.04 -0.55 8.43 7.96 1u4aA20 GLY 51 HA2 0.00 0.10 0.29 -0.51 4.01 3.89 1u4aA20 GLY 51 HA3 -0.00 0.14 0.86 -0.51 4.01 4.50 1u4aA20 LEU 52 H 0.01 0.30 0.23 -0.55 8.37 8.37 1u4aA20 LEU 52 HA 0.02 0.22 0.83 -0.75 4.35 4.67 1u4aA20 LEU 52 HB2 0.06 -0.00 0.11 -0.04 1.64 1.76 1u4aA20 LEU 52 HB3 0.05 -0.05 0.22 -0.04 1.64 1.82 1u4aA20 LEU 52 HG 0.09 -0.03 -0.01 -0.04 1.64 1.64 1u4aA20 LEU 52 HD13 0.03 0.05 -0.20 -0.04 0.93 0.76 1u4aA20 LEU 52 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1u4aA20 SER 53 H 0.03 0.21 0.15 -0.55 8.46 8.31 1u4aA20 SER 53 HA 0.01 0.20 0.95 -0.75 4.49 4.90 1u4aA20 SER 53 HB2 0.02 0.07 0.05 -0.04 3.95 4.04 1u4aA20 SER 53 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1u4aA20 MET 54 H 0.00 0.26 0.10 -0.55 8.47 8.29 1u4aA20 MET 54 HA -0.00 0.09 0.35 -0.75 4.52 4.21 1u4aA20 MET 54 HB2 -0.01 0.07 0.07 -0.04 2.15 2.24 1u4aA20 MET 54 HB3 -0.01 0.01 0.04 -0.04 2.03 2.03 1u4aA20 MET 54 HG2 -0.02 0.02 -0.02 -0.04 2.63 2.57 1u4aA20 MET 54 HG3 -0.02 -0.02 0.00 -0.04 2.56 2.48 1u4aA20 MET 54 HE3 -0.06 0.01 -0.07 -0.04 2.10 1.94 1u4aA20 ARG 55 H 0.00 0.06 -0.32 -0.55 8.46 7.65 1u4aA20 ARG 55 HA -0.00 0.18 0.74 -0.75 4.34 4.51 1u4aA20 ARG 55 HB2 -0.00 -0.04 0.03 -0.04 1.90 1.85 1u4aA20 ARG 55 HB3 0.00 0.04 0.07 -0.04 1.80 1.88 1u4aA20 ARG 55 HG2 0.00 0.01 0.08 -0.04 1.67 1.72 1u4aA20 ARG 55 HG3 -0.00 0.01 0.12 -0.04 1.67 1.76 1u4aA20 ARG 55 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1u4aA20 ARG 55 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 1u4aA20 GLN 56 H 0.01 0.37 -0.66 -0.55 8.47 7.65 1u4aA20 GLN 56 HA 0.02 0.09 0.53 -0.75 4.36 4.24 1u4aA20 GLN 56 HB2 0.02 -0.13 -0.21 -0.04 2.15 1.78 1u4aA20 GLN 56 HB3 0.03 0.00 0.22 -0.04 2.02 2.23 1u4aA20 GLN 56 HG2 0.02 0.04 0.17 -0.04 2.40 2.58 1u4aA20 GLN 56 HG3 0.02 -0.01 -0.03 -0.04 2.39 2.33 1u4aA20 GLN 56 HE21 0.03 -0.04 -0.10 -0.04 6.97 6.82 1u4aA20 GLN 56 HE22 0.03 -0.13 -0.30 -0.04 7.69 7.25 1u4aA20 ILE 57 H 0.03 0.23 0.10 -0.55 8.25 8.06 1u4aA20 ILE 57 HA 0.09 0.15 0.78 -0.75 4.18 4.45 1u4aA20 ILE 57 HB 0.01 -0.05 -0.04 -0.04 1.89 1.77 1u4aA20 ILE 57 HG12 0.03 -0.03 -0.56 -0.04 1.49 0.89 1u4aA20 ILE 57 HG13 0.04 -0.04 -0.09 -0.04 1.21 1.07 1u4aA20 ILE 57 HG23 0.15 -0.01 -0.02 -0.04 0.93 1.00 1u4aA20 ILE 57 HD13 0.09 -0.04 0.11 -0.04 0.88 1.00 1u4aA20 ARG 58 H 0.17 0.29 0.24 -0.55 8.46 8.60 1u4aA20 ARG 58 HA 0.12 0.12 0.89 -0.75 4.34 4.71 1u4aA20 ARG 58 HB2 0.14 0.02 -0.15 -0.04 1.90 1.88 1u4aA20 ARG 58 HB3 0.21 -0.13 0.13 -0.04 1.80 1.97 1u4aA20 ARG 58 HG2 0.07 -0.00 0.13 -0.04 1.67 1.82 1u4aA20 ARG 58 HG3 0.07 0.02 -0.00 -0.04 1.67 1.72 1u4aA20 ARG 58 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.04 1u4aA20 ARG 58 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 1u4aA20 PHE 59 H 0.19 0.38 0.30 -0.55 8.34 8.65 1u4aA20 PHE 59 HA -0.01 0.14 0.99 -0.75 4.62 4.98 1u4aA20 PHE 59 HB2 -0.04 0.07 -0.01 -0.04 3.15 3.12 1u4aA20 PHE 59 HB3 -0.03 -0.03 -0.12 -0.04 3.06 2.84 1u4aA20 PHE 59 HD2 -0.08 0.03 -0.29 -0.04 7.28 6.89 1u4aA20 PHE 59 HE2 -0.27 0.02 -0.13 -0.04 7.38 6.97 1u4aA20 PHE 59 HZ -0.48 0.04 -0.16 -0.04 7.32 6.68 1u4aA20 ARG 60 H -0.17 0.17 0.09 -0.55 8.46 8.00 1u4aA20 ARG 60 HA 0.01 0.27 0.78 -0.75 4.34 4.65 1u4aA20 ARG 60 HB2 -0.13 0.17 0.19 -0.04 1.90 2.09 1u4aA20 ARG 60 HB3 -0.11 -0.14 -0.09 -0.04 1.80 1.42 1u4aA20 ARG 60 HG2 -0.12 0.12 -0.34 -0.04 1.67 1.29 1u4aA20 ARG 60 HG3 -0.35 0.05 -0.17 -0.04 1.67 1.16 1u4aA20 ARG 60 HD2 -0.37 0.01 -0.11 -0.04 3.22 2.72 1u4aA20 ARG 60 HD3 -0.16 -0.06 -0.25 -0.04 3.22 2.71 1u4aA20 PHE 61 H 0.13 0.65 0.12 -0.55 8.34 8.69 1u4aA20 PHE 61 HA -0.05 0.18 0.99 -0.75 4.62 5.00 1u4aA20 PHE 61 HB2 0.02 -0.05 -0.01 -0.04 3.15 3.06 1u4aA20 PHE 61 HB3 -0.00 0.06 0.17 -0.04 3.06 3.25 1u4aA20 PHE 61 HD2 -0.01 0.04 0.06 -0.04 7.28 7.33 1u4aA20 PHE 61 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 1u4aA20 PHE 61 HZ 0.00 0.04 -0.04 -0.04 7.32 7.28 1u4aA20 ASP 62 H -0.14 0.25 0.09 -0.55 8.40 8.05 1u4aA20 ASP 62 HA -0.19 0.05 0.28 -0.75 4.63 4.02 1u4aA20 ASP 62 HB2 -0.66 0.08 -0.34 -0.04 2.71 1.74 1u4aA20 ASP 62 HB3 -0.26 0.04 0.23 -0.04 2.70 2.66 1u4aA20 GLY 63 H -0.09 -0.00 -0.40 -0.55 8.43 7.39 1u4aA20 GLY 63 HA2 -0.10 -0.01 0.17 -0.51 4.01 3.56 1u4aA20 GLY 63 HA3 -0.08 0.15 0.49 -0.51 4.01 4.06 1u4aA20 GLN 64 H -0.03 -0.08 -0.44 -0.55 8.47 7.37 1u4aA20 GLN 64 HA -0.02 0.26 0.94 -0.75 4.36 4.78 1u4aA20 GLN 64 HB2 0.07 -0.03 0.16 -0.04 2.15 2.31 1u4aA20 GLN 64 HB3 0.03 0.00 0.02 -0.04 2.02 2.04 1u4aA20 GLN 64 HG2 -0.03 0.11 -0.35 -0.04 2.40 2.08 1u4aA20 GLN 64 HG3 -0.07 0.20 -0.16 -0.04 2.39 2.32 1u4aA20 GLN 64 HE21 0.08 -0.00 -0.00 -0.04 6.97 7.01 1u4aA20 GLN 64 HE22 0.04 -0.05 -0.01 -0.04 7.69 7.64 1u4aA20 PRO 65 HA -0.01 0.11 0.50 -0.51 4.44 4.53 1u4aA20 PRO 65 HB2 -0.00 0.00 0.09 -0.04 2.28 2.32 1u4aA20 PRO 65 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 1u4aA20 PRO 65 HG2 -0.03 0.04 0.08 -0.04 2.03 2.09 1u4aA20 PRO 65 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 1u4aA20 PRO 65 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 1u4aA20 PRO 65 HD3 -0.04 0.25 0.02 -0.04 3.65 3.84 1u4aA20 ILE 66 H 0.06 0.61 0.43 -0.55 8.25 8.80 1u4aA20 ILE 66 HA 0.03 0.10 0.78 -0.75 4.18 4.33 1u4aA20 ILE 66 HB 0.04 -0.06 0.05 -0.04 1.89 1.88 1u4aA20 ILE 66 HG12 0.13 0.15 -0.11 -0.04 1.49 1.61 1u4aA20 ILE 66 HG13 0.19 -0.07 -0.10 -0.04 1.21 1.19 1u4aA20 ILE 66 HG23 0.06 0.04 -0.10 -0.04 0.93 0.89 1u4aA20 ILE 66 HD13 0.16 -0.04 -0.14 -0.04 0.88 0.82 1u4aA20 ASN 67 H 0.00 0.13 0.16 -0.55 8.53 8.27 1u4aA20 ASN 67 HA -0.01 0.24 0.81 -0.75 4.76 5.04 1u4aA20 ASN 67 HB2 -0.01 0.05 0.07 -0.04 2.88 2.94 1u4aA20 ASN 67 HB3 -0.03 -0.02 -0.05 -0.04 2.79 2.65 1u4aA20 ASN 67 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 1u4aA20 ASN 67 HD22 0.00 0.09 0.03 -0.04 7.74 7.83 1u4aA20 GLU 68 H -0.09 0.27 0.06 -0.55 8.60 8.30 1u4aA20 GLU 68 HA -0.22 0.05 0.34 -0.75 4.29 3.70 1u4aA20 GLU 68 HB2 -0.16 -0.01 0.14 -0.04 2.09 2.02 1u4aA20 GLU 68 HB3 -0.22 0.04 0.03 -0.04 1.99 1.79 1u4aA20 GLU 68 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.21 1u4aA20 GLU 68 HG3 -0.08 0.06 0.07 -0.04 2.34 2.35 1u4aA20 THR 69 H -0.07 0.50 -0.52 -0.55 8.28 7.64 1u4aA20 THR 69 HA -0.05 0.13 0.66 -0.75 4.39 4.37 1u4aA20 THR 69 HB -0.03 0.04 0.16 -0.04 4.32 4.45 1u4aA20 THR 69 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.01 1u4aA20 ASP 70 H -0.06 0.09 0.19 -0.55 8.40 8.07 1u4aA20 ASP 70 HA -0.02 0.20 0.55 -0.75 4.63 4.61 1u4aA20 ASP 70 HB2 -0.03 0.14 0.19 -0.04 2.71 2.97 1u4aA20 ASP 70 HB3 -0.05 -0.03 0.04 -0.04 2.70 2.61 1u4aA20 THR 71 H -0.02 0.06 0.17 -0.55 8.28 7.94 1u4aA20 THR 71 HA -0.02 0.09 0.45 -0.75 4.39 4.16 1u4aA20 THR 71 HB -0.00 0.07 -0.07 -0.04 4.32 4.28 1u4aA20 THR 71 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 1u4aA20 PRO 72 HA 0.00 0.17 0.37 -0.51 4.44 4.47 1u4aA20 PRO 72 HB2 0.01 -0.01 0.11 -0.04 2.28 2.35 1u4aA20 PRO 72 HB3 0.01 0.13 0.09 -0.04 2.02 2.22 1u4aA20 PRO 72 HG2 0.01 0.09 0.11 -0.04 2.03 2.20 1u4aA20 PRO 72 HG3 0.01 0.13 0.10 -0.04 2.03 2.22 1u4aA20 PRO 72 HD2 -0.01 -0.11 0.28 -0.04 3.68 3.80 1u4aA20 PRO 72 HD3 -0.00 0.24 0.18 -0.04 3.65 4.02 1u4aA20 ALA 73 H -0.02 0.02 -0.12 -0.55 8.40 7.73 1u4aA20 ALA 73 HA -0.00 0.18 0.45 -0.75 4.34 4.22 1u4aA20 ALA 73 HB3 -0.11 0.01 0.02 -0.04 1.41 1.29 1u4aA20 GLN 74 H -0.09 -0.10 -0.32 -0.55 8.47 7.42 1u4aA20 GLN 74 HA -0.14 0.04 0.27 -0.75 4.36 3.77 1u4aA20 GLN 74 HB2 -0.07 -0.22 -0.06 -0.04 2.15 1.76 1u4aA20 GLN 74 HB3 -0.04 0.14 -0.03 -0.04 2.02 2.05 1u4aA20 GLN 74 HG2 -0.06 -0.05 -0.05 -0.04 2.40 2.20 1u4aA20 GLN 74 HG3 -0.04 -0.01 -0.17 -0.04 2.39 2.13 1u4aA20 GLN 74 HE21 -0.01 -0.12 -0.12 -0.04 6.97 6.68 1u4aA20 GLN 74 HE22 -0.01 0.11 0.08 -0.04 7.69 7.83 1u4aA20 LEU 75 H -0.04 0.44 -0.33 -0.55 8.37 7.90 1u4aA20 LEU 75 HA -0.05 0.09 0.42 -0.75 4.35 4.05 1u4aA20 LEU 75 HB2 -0.01 0.02 0.03 -0.04 1.64 1.64 1u4aA20 LEU 75 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.54 1u4aA20 LEU 75 HG -0.05 0.13 -0.02 -0.04 1.64 1.66 1u4aA20 LEU 75 HD13 0.03 -0.03 -0.27 -0.04 0.93 0.62 1u4aA20 LEU 75 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 1u4aA20 GLU 76 H -0.03 0.18 -0.26 -0.55 8.60 7.95 1u4aA20 GLU 76 HA 0.01 0.00 0.39 -0.75 4.29 3.93 1u4aA20 GLU 76 HB2 0.02 0.04 0.25 -0.04 2.09 2.36 1u4aA20 GLU 76 HB3 0.07 -0.07 0.00 -0.04 1.99 1.95 1u4aA20 GLU 76 HG2 0.03 -0.00 0.06 -0.04 2.34 2.38 1u4aA20 GLU 76 HG3 0.03 0.09 0.02 -0.04 2.34 2.44 1u4aA20 MET 77 H -0.04 0.18 -0.55 -0.55 8.47 7.51 1u4aA20 MET 77 HA 0.03 -0.03 0.30 -0.75 4.52 4.06 1u4aA20 MET 77 HB2 -0.04 0.25 -0.08 -0.04 2.15 2.24 1u4aA20 MET 77 HB3 -0.01 -0.17 -0.09 -0.04 2.03 1.73 1u4aA20 MET 77 HG2 -0.04 -0.08 -0.09 -0.04 2.63 2.38 1u4aA20 MET 77 HG3 -0.13 0.08 -0.05 -0.04 2.56 2.42 1u4aA20 MET 77 HE3 -0.54 -0.05 -0.18 -0.04 2.10 1.30 1u4aA20 GLU 78 H 0.02 -0.07 0.04 -0.55 8.60 8.05 1u4aA20 GLU 78 HA -0.01 0.26 0.81 -0.75 4.29 4.59 1u4aA20 GLU 78 HB2 0.01 0.14 -0.11 -0.04 2.09 2.09 1u4aA20 GLU 78 HB3 0.01 -0.14 0.11 -0.04 1.99 1.93 1u4aA20 GLU 78 HG2 -0.00 -0.01 -0.13 -0.04 2.34 2.15 1u4aA20 GLU 78 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 1u4aA20 ASP 79 H 0.02 0.03 0.11 -0.55 8.40 8.01 1u4aA20 ASP 79 HA 0.03 0.12 0.72 -0.75 4.63 4.74 1u4aA20 ASP 79 HB2 0.01 0.02 -0.23 -0.04 2.71 2.47 1u4aA20 ASP 79 HB3 0.02 -0.04 0.10 -0.04 2.70 2.74 1u4aA20 GLU 80 H 0.03 0.11 0.21 -0.55 8.60 8.40 1u4aA20 GLU 80 HA 0.04 0.24 0.94 -0.75 4.29 4.75 1u4aA20 GLU 80 HB2 0.03 -0.03 0.21 -0.04 2.09 2.25 1u4aA20 GLU 80 HB3 0.03 0.03 0.03 -0.04 1.99 2.03 1u4aA20 GLU 80 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 1u4aA20 GLU 80 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 1u4aA20 ASP 81 H 0.05 0.47 0.35 -0.55 8.40 8.73 1u4aA20 ASP 81 HA 0.10 0.11 0.68 -0.75 4.63 4.76 1u4aA20 ASP 81 HB2 0.06 0.05 -0.21 -0.04 2.71 2.57 1u4aA20 ASP 81 HB3 0.13 0.00 -0.07 -0.04 2.70 2.72 1u4aA20 THR 82 H 0.15 0.19 0.21 -0.55 8.28 8.28 1u4aA20 THR 82 HA 0.06 0.20 1.07 -0.75 4.39 4.97 1u4aA20 THR 82 HB 0.02 0.05 0.05 -0.04 4.32 4.40 1u4aA20 THR 82 HG23 0.03 0.03 0.01 -0.04 1.22 1.24 1u4aA20 ILE 83 H 0.01 0.67 0.36 -0.55 8.25 8.74 1u4aA20 ILE 83 HA 0.04 0.17 0.86 -0.75 4.18 4.50 1u4aA20 ILE 83 HB -0.30 -0.08 -0.11 -0.04 1.89 1.36 1u4aA20 ILE 83 HG12 0.07 0.15 -0.53 -0.04 1.49 1.14 1u4aA20 ILE 83 HG13 0.01 -0.03 -0.57 -0.04 1.21 0.58 1u4aA20 ILE 83 HG23 -0.25 0.01 -0.05 -0.04 0.93 0.59 1u4aA20 ILE 83 HD13 0.03 0.00 -0.24 -0.04 0.88 0.63 1u4aA20 ASP 84 H -0.18 0.36 0.25 -0.55 8.40 8.29 1u4aA20 ASP 84 HA -0.05 0.23 1.05 -0.75 4.63 5.10 1u4aA20 ASP 84 HB2 -0.06 -0.08 0.18 -0.04 2.71 2.72 1u4aA20 ASP 84 HB3 0.09 0.06 0.03 -0.04 2.70 2.84 1u4aA20 VAL 85 H -0.17 0.26 0.07 -0.55 8.24 7.86 1u4aA20 VAL 85 HA -0.16 0.19 0.88 -0.75 4.13 4.29 1u4aA20 VAL 85 HB -0.56 -0.08 0.01 -0.04 2.12 1.45 1u4aA20 VAL 85 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 1u4aA20 VAL 85 HG23 0.21 0.01 -0.10 -0.04 0.95 1.02 1u4aA20 PHE 86 H 0.23 0.53 0.27 -0.55 8.34 8.81 1u4aA20 PHE 86 HA 0.01 0.02 0.89 -0.75 4.62 4.79 1u4aA20 PHE 86 HB2 0.01 -0.01 0.03 -0.04 3.15 3.15 1u4aA20 PHE 86 HB3 0.02 0.02 -0.10 -0.04 3.06 2.95 1u4aA20 PHE 86 HD2 -0.01 -0.01 -0.27 -0.04 7.28 6.96 1u4aA20 PHE 86 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 1u4aA20 PHE 86 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 1u4aA20 GLN 87 H -0.10 0.11 0.22 -0.55 8.47 8.15 1u4aA20 GLN 87 HA 0.07 0.19 0.92 -0.75 4.36 4.79 1u4aA20 GLN 87 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.12 1u4aA20 GLN 87 HB3 0.03 0.12 0.05 -0.04 2.02 2.18 1u4aA20 GLN 87 HG2 0.06 -0.09 -0.25 -0.04 2.40 2.08 1u4aA20 GLN 87 HG3 0.04 -0.04 -0.01 -0.04 2.39 2.35 1u4aA20 GLN 87 HE21 0.19 -0.05 -0.13 -0.04 6.97 6.94 1u4aA20 GLN 87 HE22 0.20 0.02 -0.04 -0.04 7.69 7.82 1u4aA20 GLN 88 H 0.04 0.30 0.13 -0.55 8.47 8.39 1u4aA20 GLN 88 HA 0.01 0.15 0.82 -0.75 4.36 4.59 1u4aA20 GLN 88 HB2 0.05 0.05 -0.12 -0.04 2.15 2.08 1u4aA20 GLN 88 HB3 0.03 -0.06 -0.14 -0.04 2.02 1.81 1u4aA20 GLN 88 HG2 0.09 -0.04 -0.60 -0.04 2.40 1.81 1u4aA20 GLN 88 HG3 0.07 -0.01 -0.18 -0.04 2.39 2.23 1u4aA20 GLN 88 HE21 0.12 -0.05 -0.19 -0.04 6.97 6.80 1u4aA20 GLN 88 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 1u4aA20 GLN 89 H 0.01 0.02 0.09 -0.55 8.47 8.05 1u4aA20 GLN 89 HA 0.01 0.26 0.94 -0.75 4.36 4.82 1u4aA20 GLN 89 HB2 0.00 -0.08 0.13 -0.04 2.15 2.16 1u4aA20 GLN 89 HB3 0.00 0.06 -0.00 -0.04 2.02 2.04 1u4aA20 GLN 89 HG2 0.00 0.04 -0.04 -0.04 2.40 2.35 1u4aA20 GLN 89 HG3 0.01 0.09 -0.13 -0.04 2.39 2.31 1u4aA20 GLN 89 HE21 0.00 0.09 -0.40 -0.04 6.97 6.63 1u4aA20 GLN 89 HE22 -0.02 0.05 -0.31 -0.04 7.69 7.38 1u4aA20 THR 90 H 0.01 -0.04 0.15 -0.55 8.28 7.85 1u4aA20 THR 90 HA 0.01 0.24 0.87 -0.75 4.39 4.75 1u4aA20 THR 90 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 1u4aA20 THR 90 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1u4aA20 GLY 91 H 0.01 0.05 0.13 -0.55 8.43 8.07 1u4aA20 GLY 91 HA2 0.03 -0.04 0.25 -0.51 4.01 3.74 1u4aA20 GLY 91 HA3 0.02 0.24 0.74 -0.51 4.01 4.50 1u4aA20 GLY 92 H 0.03 0.09 0.03 -0.55 8.43 8.03 1u4aA20 GLY 92 HA2 0.02 0.07 0.18 -0.51 4.01 3.77 1u4aA20 GLY 92 HA3 0.02 0.22 0.49 -0.51 4.01 4.23