============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 38 0.900 5.697 -13.153 -5.424 -99.200 -91.000 TRP 39 1.040 2.872 -5.204 -4.682 -99.200 -91.000 TRP6 39 1.020 2.382 -6.720 -2.941 -99.200 -91.000 TYR 54 0.840 2.815 -1.095 -2.484 -99.200 -91.000 TYR 58 0.840 -8.277 -11.999 1.490 -99.200 -91.000 TYR 90 0.840 -10.982 -17.740 -1.875 -99.200 -91.000 PHE 92 1.000 -6.358 -13.340 -3.626 -99.200 -91.000 TRP 108 1.040 -12.001 -6.168 -7.874 -99.200 -91.000 TRP6 108 1.020 -11.333 -6.938 -5.747 -99.200 -91.000 PHE 114 1.000 -2.121 -24.854 -6.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5hA4 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.62 1x5hA4 GLY 1 HA3 -0.00 -0.01 0.13 -0.51 4.01 3.62 1x5hA4 SER 2 H -0.00 0.10 0.10 -0.55 8.46 8.11 1x5hA4 SER 2 HA -0.00 0.20 0.91 -0.75 4.49 4.84 1x5hA4 SER 2 HB2 -0.00 -0.10 0.16 -0.04 3.95 3.97 1x5hA4 SER 2 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.87 1x5hA4 SER 3 H -0.00 0.05 0.13 -0.55 8.46 8.10 1x5hA4 SER 3 HA -0.00 0.01 0.34 -0.75 4.49 4.09 1x5hA4 SER 3 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 1x5hA4 SER 3 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.03 1x5hA4 GLY 4 H -0.00 0.14 0.21 -0.55 8.43 8.24 1x5hA4 GLY 4 HA2 -0.00 0.14 0.75 -0.51 4.01 4.39 1x5hA4 GLY 4 HA3 -0.00 0.07 0.33 -0.51 4.01 3.89 1x5hA4 SER 5 H -0.00 0.17 0.16 -0.55 8.46 8.24 1x5hA4 SER 5 HA -0.00 0.17 0.94 -0.75 4.49 4.85 1x5hA4 SER 5 HB2 -0.00 -0.04 -0.00 -0.04 3.95 3.87 1x5hA4 SER 5 HB3 -0.00 0.11 0.03 -0.04 3.93 4.02 1x5hA4 SER 6 H -0.00 0.07 0.16 -0.55 8.46 8.14 1x5hA4 SER 6 HA -0.00 0.01 0.41 -0.75 4.49 4.15 1x5hA4 SER 6 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 1x5hA4 SER 6 HB3 0.00 -0.04 0.15 -0.04 3.93 4.00 1x5hA4 GLY 7 H 0.00 0.04 0.13 -0.55 8.43 8.06 1x5hA4 GLY 7 HA2 0.00 0.18 0.69 -0.51 4.01 4.37 1x5hA4 GLY 7 HA3 0.00 -0.08 0.44 -0.51 4.01 3.86 1x5hA4 ASP 8 H 0.00 0.04 0.13 -0.55 8.40 8.03 1x5hA4 ASP 8 HA 0.00 0.09 0.35 -0.75 4.63 4.32 1x5hA4 ASP 8 HB2 0.00 0.00 0.08 -0.04 2.71 2.75 1x5hA4 ASP 8 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 1x5hA4 VAL 9 H 0.00 0.22 0.12 -0.55 8.24 8.03 1x5hA4 VAL 9 HA 0.00 0.06 0.65 -0.75 4.13 4.09 1x5hA4 VAL 9 HB 0.00 -0.01 -0.00 -0.04 2.12 2.07 1x5hA4 VAL 9 HG13 0.00 -0.04 -0.03 -0.04 0.97 0.86 1x5hA4 VAL 9 HG23 0.00 0.04 -0.30 -0.04 0.95 0.65 1x5hA4 ALA 10 H 0.00 0.15 0.12 -0.55 8.40 8.12 1x5hA4 ALA 10 HA 0.00 0.06 0.32 -0.75 4.34 3.97 1x5hA4 ALA 10 HB3 0.00 0.00 -0.01 -0.04 1.41 1.36 1x5hA4 VAL 11 H 0.00 -0.02 -0.12 -0.55 8.24 7.54 1x5hA4 VAL 11 HA 0.00 0.07 0.35 -0.75 4.13 3.80 1x5hA4 VAL 11 HB 0.00 -0.05 -0.03 -0.04 2.12 2.00 1x5hA4 VAL 11 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 1x5hA4 VAL 11 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 1x5hA4 ARG 12 H 0.00 0.16 0.14 -0.55 8.46 8.21 1x5hA4 ARG 12 HA -0.00 0.16 0.91 -0.75 4.34 4.66 1x5hA4 ARG 12 HB2 0.00 -0.04 0.15 -0.04 1.90 1.97 1x5hA4 ARG 12 HB3 -0.00 0.02 0.00 -0.04 1.80 1.78 1x5hA4 ARG 12 HG2 0.00 0.04 -0.14 -0.04 1.67 1.53 1x5hA4 ARG 12 HG3 0.00 0.21 -0.25 -0.04 1.67 1.59 1x5hA4 ARG 12 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 1x5hA4 ARG 12 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1x5hA4 THR 13 H -0.00 0.23 0.10 -0.55 8.28 8.06 1x5hA4 THR 13 HA -0.00 0.17 0.93 -0.75 4.39 4.74 1x5hA4 THR 13 HB -0.00 0.05 0.08 -0.04 4.32 4.41 1x5hA4 THR 13 HG23 -0.00 -0.02 -0.24 -0.04 1.22 0.91 1x5hA4 LEU 14 H -0.00 0.09 0.15 -0.55 8.37 8.06 1x5hA4 LEU 14 HA -0.00 0.15 0.64 -0.75 4.35 4.37 1x5hA4 LEU 14 HB2 -0.00 -0.04 0.10 -0.04 1.64 1.65 1x5hA4 LEU 14 HB3 -0.00 0.08 0.04 -0.04 1.64 1.72 1x5hA4 LEU 14 HG -0.00 0.04 -0.03 -0.04 1.64 1.61 1x5hA4 LEU 14 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.88 1x5hA4 LEU 14 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1x5hA4 SER 15 H -0.01 0.27 0.20 -0.55 8.46 8.37 1x5hA4 SER 15 HA -0.01 0.11 0.76 -0.75 4.49 4.60 1x5hA4 SER 15 HB2 -0.01 0.05 -0.07 -0.04 3.95 3.88 1x5hA4 SER 15 HB3 -0.01 -0.06 -0.00 -0.04 3.93 3.82 1x5hA4 ASP 16 H -0.01 0.08 0.16 -0.55 8.40 8.08 1x5hA4 ASP 16 HA -0.01 0.11 0.58 -0.75 4.63 4.56 1x5hA4 ASP 16 HB2 -0.01 0.01 0.19 -0.04 2.71 2.86 1x5hA4 ASP 16 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 1x5hA4 VAL 17 H -0.01 -0.04 0.06 -0.55 8.24 7.70 1x5hA4 VAL 17 HA -0.02 -0.10 0.18 -0.75 4.13 3.44 1x5hA4 VAL 17 HB -0.03 0.40 0.08 -0.04 2.12 2.53 1x5hA4 VAL 17 HG13 -0.02 -0.08 -0.03 -0.04 0.97 0.79 1x5hA4 VAL 17 HG23 -0.02 -0.06 -0.08 -0.04 0.95 0.75 1x5hA4 PRO 18 HA -0.02 0.13 0.49 -0.51 4.44 4.53 1x5hA4 PRO 18 HB2 -0.03 -0.02 0.02 -0.04 2.28 2.21 1x5hA4 PRO 18 HB3 -0.03 -0.10 0.08 -0.04 2.02 1.93 1x5hA4 PRO 18 HG2 -0.05 0.05 -0.01 -0.04 2.03 1.98 1x5hA4 PRO 18 HG3 -0.05 -0.04 -0.14 -0.04 2.03 1.76 1x5hA4 PRO 18 HD2 -0.04 0.30 -0.09 -0.04 3.68 3.81 1x5hA4 PRO 18 HD3 -0.03 0.00 -0.01 -0.04 3.65 3.56 1x5hA4 SER 19 H -0.01 0.15 0.13 -0.55 8.46 8.19 1x5hA4 SER 19 HA -0.02 0.23 0.83 -0.75 4.49 4.78 1x5hA4 SER 19 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 1x5hA4 SER 19 HB3 -0.01 -0.04 0.14 -0.04 3.93 3.98 1x5hA4 ALA 20 H -0.01 0.04 -0.06 -0.55 8.40 7.82 1x5hA4 ALA 20 HA 0.00 0.16 0.89 -0.75 4.34 4.64 1x5hA4 ALA 20 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 1x5hA4 ALA 21 H 0.01 0.13 0.12 -0.55 8.40 8.12 1x5hA4 ALA 21 HA 0.01 0.22 0.81 -0.75 4.34 4.62 1x5hA4 ALA 21 HB3 -0.02 0.03 -0.17 -0.04 1.41 1.21 1x5hA4 PRO 22 HA 0.17 0.11 0.49 -0.51 4.44 4.70 1x5hA4 PRO 22 HB2 0.29 -0.05 -0.04 -0.04 2.28 2.44 1x5hA4 PRO 22 HB3 0.39 0.00 -0.03 -0.04 2.02 2.34 1x5hA4 PRO 22 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 1x5hA4 PRO 22 HG3 -0.06 -0.02 -0.17 -0.04 2.03 1.74 1x5hA4 PRO 22 HD2 -0.01 0.10 0.13 -0.04 3.68 3.87 1x5hA4 PRO 22 HD3 0.08 0.10 0.10 -0.04 3.65 3.90 1x5hA4 GLN 23 H 0.12 0.36 0.07 -0.55 8.47 8.47 1x5hA4 GLN 23 HA 0.07 0.17 0.88 -0.75 4.36 4.72 1x5hA4 GLN 23 HB2 0.05 0.04 -0.03 -0.04 2.15 2.18 1x5hA4 GLN 23 HB3 0.04 -0.07 0.14 -0.04 2.02 2.10 1x5hA4 GLN 23 HG2 0.04 -0.04 -0.01 -0.04 2.40 2.35 1x5hA4 GLN 23 HG3 0.05 0.11 -0.22 -0.04 2.39 2.29 1x5hA4 GLN 23 HE21 0.04 -0.06 0.03 -0.04 6.97 6.94 1x5hA4 GLN 23 HE22 0.05 0.11 0.05 -0.04 7.69 7.85 1x5hA4 ASN 24 H 0.05 0.13 0.16 -0.55 8.53 8.32 1x5hA4 ASN 24 HA 0.04 0.03 0.34 -0.75 4.76 4.42 1x5hA4 ASN 24 HB2 0.04 0.08 -0.40 -0.04 2.88 2.55 1x5hA4 ASN 24 HB3 0.02 0.04 0.15 -0.04 2.79 2.96 1x5hA4 ASN 24 HD21 0.03 -0.09 -0.15 -0.04 7.03 6.77 1x5hA4 ASN 24 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1x5hA4 LEU 25 H 0.08 -0.07 -0.22 -0.55 8.37 7.61 1x5hA4 LEU 25 HA 0.19 0.24 0.57 -0.75 4.35 4.59 1x5hA4 LEU 25 HB2 0.10 0.03 0.01 -0.04 1.64 1.73 1x5hA4 LEU 25 HB3 0.07 -0.06 0.04 -0.04 1.64 1.65 1x5hA4 LEU 25 HG 0.09 0.02 -0.16 -0.04 1.64 1.54 1x5hA4 LEU 25 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.94 1x5hA4 LEU 25 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 1x5hA4 SER 26 H 0.15 0.26 0.30 -0.55 8.46 8.62 1x5hA4 SER 26 HA 0.07 0.04 0.45 -0.75 4.49 4.29 1x5hA4 SER 26 HB2 0.10 0.13 -0.13 -0.04 3.95 4.01 1x5hA4 SER 26 HB3 0.08 -0.11 -0.01 -0.04 3.93 3.85 1x5hA4 LEU 27 H 0.04 0.20 0.07 -0.55 8.37 8.13 1x5hA4 LEU 27 HA -0.07 0.31 1.06 -0.75 4.35 4.90 1x5hA4 LEU 27 HB2 -0.05 -0.03 0.12 -0.04 1.64 1.63 1x5hA4 LEU 27 HB3 -0.28 0.01 -0.09 -0.04 1.64 1.25 1x5hA4 LEU 27 HG 0.01 -0.10 -0.36 -0.04 1.64 1.15 1x5hA4 LEU 27 HD13 0.02 0.03 -0.19 -0.04 0.93 0.75 1x5hA4 LEU 27 HD23 -0.14 0.02 -0.17 -0.04 0.89 0.56 1x5hA4 GLU 28 H 0.03 0.44 0.08 -0.55 8.60 8.60 1x5hA4 GLU 28 HA 0.06 0.11 0.62 -0.75 4.29 4.32 1x5hA4 GLU 28 HB2 0.16 0.02 0.01 -0.04 2.09 2.25 1x5hA4 GLU 28 HB3 0.14 -0.04 0.14 -0.04 1.99 2.19 1x5hA4 GLU 28 HG2 0.10 -0.01 -0.03 -0.04 2.34 2.35 1x5hA4 GLU 28 HG3 0.07 -0.01 -0.31 -0.04 2.34 2.05 1x5hA4 VAL 29 H 0.00 0.35 0.16 -0.55 8.24 8.20 1x5hA4 VAL 29 HA -0.16 -0.05 0.47 -0.75 4.13 3.63 1x5hA4 VAL 29 HB -0.18 -0.00 0.18 -0.04 2.12 2.08 1x5hA4 VAL 29 HG13 -1.04 -0.02 -0.09 -0.04 0.97 -0.23 1x5hA4 VAL 29 HG23 -0.16 0.04 -0.05 -0.04 0.95 0.74 1x5hA4 ARG 30 H -0.05 0.08 0.56 -0.55 8.46 8.50 1x5hA4 ARG 30 HA 0.08 0.02 0.38 -0.75 4.34 4.06 1x5hA4 ARG 30 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.85 1x5hA4 ARG 30 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.72 1x5hA4 ARG 30 HG2 -0.00 0.17 0.16 -0.04 1.67 1.96 1x5hA4 ARG 30 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.54 1x5hA4 ARG 30 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 1x5hA4 ARG 30 HD3 0.03 -0.00 0.00 -0.04 3.22 3.21 1x5hA4 ASN 31 H -0.05 0.70 0.15 -0.55 8.53 8.78 1x5hA4 ASN 31 HA 0.18 0.26 0.76 -0.75 4.76 5.21 1x5hA4 ASN 31 HB2 0.00 -0.14 0.03 -0.04 2.88 2.73 1x5hA4 ASN 31 HB3 0.05 -0.09 0.17 -0.04 2.79 2.88 1x5hA4 ASN 31 HD21 0.05 -0.02 -0.11 -0.04 7.03 6.91 1x5hA4 ASN 31 HD22 0.10 0.12 0.11 -0.04 7.74 8.03 1x5hA4 SER 32 H 0.07 0.18 0.13 -0.55 8.46 8.30 1x5hA4 SER 32 HA -0.12 0.02 0.54 -0.75 4.49 4.18 1x5hA4 SER 32 HB2 0.05 -0.02 -0.05 -0.04 3.95 3.89 1x5hA4 SER 32 HB3 0.06 0.05 0.09 -0.04 3.93 4.09 1x5hA4 LYS 33 H -0.02 -0.08 -0.36 -0.55 8.42 7.40 1x5hA4 LYS 33 HA -0.04 0.38 0.66 -0.75 4.32 4.57 1x5hA4 LYS 33 HB2 -0.02 -0.16 0.24 -0.04 1.87 1.90 1x5hA4 LYS 33 HB3 0.00 0.10 -0.04 -0.04 1.79 1.82 1x5hA4 LYS 33 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 1x5hA4 LYS 33 HG3 -0.00 -0.13 -0.03 -0.04 1.46 1.25 1x5hA4 LYS 33 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.55 1x5hA4 LYS 33 HD3 -0.03 -0.05 -0.45 -0.04 1.68 1.11 1x5hA4 LYS 33 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 1x5hA4 LYS 33 HE3 -0.00 0.06 0.04 -0.04 2.99 3.04 1x5hA4 SER 34 H -0.07 0.09 -0.32 -0.55 8.46 7.62 1x5hA4 SER 34 HA -0.10 0.43 0.88 -0.75 4.49 4.94 1x5hA4 SER 34 HB2 -0.06 0.07 -0.16 -0.04 3.95 3.76 1x5hA4 SER 34 HB3 -0.04 -0.03 -0.23 -0.04 3.93 3.59 1x5hA4 ILE 35 H -0.16 0.75 0.15 -0.55 8.25 8.44 1x5hA4 ILE 35 HA -0.17 0.01 0.97 -0.75 4.18 4.24 1x5hA4 ILE 35 HB -0.31 0.05 -0.00 -0.04 1.89 1.58 1x5hA4 ILE 35 HG12 -0.21 -0.02 -0.13 -0.04 1.49 1.10 1x5hA4 ILE 35 HG13 -0.15 -0.05 -0.44 -0.04 1.21 0.53 1x5hA4 ILE 35 HG23 -0.54 -0.00 -0.41 -0.04 0.93 -0.06 1x5hA4 ILE 35 HD13 0.01 0.01 -0.18 -0.04 0.88 0.69 1x5hA4 MET 36 H -0.12 0.42 0.11 -0.55 8.47 8.33 1x5hA4 MET 36 HA -0.15 0.19 0.93 -0.75 4.52 4.74 1x5hA4 MET 36 HB2 -0.08 -0.07 0.09 -0.04 2.15 2.05 1x5hA4 MET 36 HB3 -0.05 0.15 0.25 -0.04 2.03 2.34 1x5hA4 MET 36 HG2 -0.48 -0.08 -0.25 -0.04 2.63 1.78 1x5hA4 MET 36 HG3 -0.36 0.18 0.07 -0.04 2.56 2.41 1x5hA4 MET 36 HE3 -0.13 -0.02 -0.19 -0.04 2.10 1.72 1x5hA4 ILE 37 H -0.14 0.64 0.38 -0.55 8.25 8.57 1x5hA4 ILE 37 HA -0.06 0.26 1.11 -0.75 4.18 4.74 1x5hA4 ILE 37 HB 0.34 -0.08 0.02 -0.04 1.89 2.13 1x5hA4 ILE 37 HG12 -0.33 0.04 -0.28 -0.04 1.49 0.88 1x5hA4 ILE 37 HG13 -0.11 0.00 -0.09 -0.04 1.21 0.97 1x5hA4 ILE 37 HG23 0.08 0.03 -0.07 -0.04 0.93 0.93 1x5hA4 ILE 37 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1x5hA4 HIS 38 H 0.13 0.72 0.25 -0.55 8.41 8.96 1x5hA4 HIS 38 HA -0.19 0.26 1.11 -0.75 4.63 5.05 1x5hA4 HIS 38 HB2 -0.02 -0.09 0.04 -0.04 3.26 3.16 1x5hA4 HIS 38 HB3 -0.09 0.10 -0.01 -0.04 3.20 3.16 1x5hA4 HIS 38 HD2 -0.04 -0.09 -0.19 -0.04 6.97 6.61 1x5hA4 HIS 38 HE1 -0.10 -0.02 -0.06 -0.04 7.75 7.52 1x5hA4 TRP 39 H -0.50 0.55 0.25 -0.55 7.97 7.72 1x5hA4 TRP 39 HA -0.01 0.27 0.59 -0.75 4.62 4.71 1x5hA4 TRP 39 HB2 -0.04 0.00 -0.05 -0.04 3.23 3.10 1x5hA4 TRP 39 HB3 -0.05 -0.09 -0.24 -0.04 3.23 2.81 1x5hA4 TRP 39 HD1 -0.21 0.05 -0.40 -0.04 7.22 6.61 1x5hA4 TRP 39 HE1 -1.65 0.06 -0.16 -0.04 10.20 8.40 1x5hA4 TRP 39 HE3 -0.11 -0.12 -0.50 -0.04 7.59 6.81 1x5hA4 TRP 39 HZ2 -0.33 0.25 -0.06 -0.04 7.44 7.25 1x5hA4 TRP 39 HZ3 -0.14 -0.06 -0.20 -0.04 7.13 6.69 1x5hA4 TRP 39 HH2 -0.11 -0.03 -0.41 -0.04 7.19 6.61 1x5hA4 GLN 40 H 0.23 0.48 0.14 -0.55 8.47 8.77 1x5hA4 GLN 40 HA -0.08 0.19 0.92 -0.75 4.36 4.63 1x5hA4 GLN 40 HB2 0.05 0.02 -0.12 -0.04 2.15 2.06 1x5hA4 GLN 40 HB3 0.02 0.04 0.00 -0.04 2.02 2.05 1x5hA4 GLN 40 HG2 -0.04 0.05 -0.44 -0.04 2.40 1.92 1x5hA4 GLN 40 HG3 -0.01 -0.08 -0.12 -0.04 2.39 2.14 1x5hA4 GLN 40 HE21 -0.10 0.02 -0.07 -0.04 6.97 6.79 1x5hA4 GLN 40 HE22 -0.09 -0.06 0.01 -0.04 7.69 7.50 1x5hA4 PRO 41 HA 0.28 0.08 0.41 -0.51 4.44 4.69 1x5hA4 PRO 41 HB2 0.11 0.13 -0.04 -0.04 2.28 2.43 1x5hA4 PRO 41 HB3 0.19 0.02 0.06 -0.04 2.02 2.25 1x5hA4 PRO 41 HG2 0.05 0.01 0.06 -0.04 2.03 2.10 1x5hA4 PRO 41 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1x5hA4 PRO 41 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1x5hA4 PRO 41 HD3 -0.03 0.17 0.16 -0.04 3.65 3.90 1x5hA4 PRO 42 HA 0.07 0.05 0.40 -0.51 4.44 4.44 1x5hA4 PRO 42 HB2 0.04 -0.02 -0.07 -0.04 2.28 2.18 1x5hA4 PRO 42 HB3 0.06 0.31 -0.19 -0.04 2.02 2.15 1x5hA4 PRO 42 HG2 0.06 0.02 -0.08 -0.04 2.03 1.98 1x5hA4 PRO 42 HG3 0.06 0.14 -0.25 -0.04 2.03 1.95 1x5hA4 PRO 42 HD2 0.17 0.06 0.11 -0.04 3.68 3.99 1x5hA4 PRO 42 HD3 0.21 0.14 -0.02 -0.04 3.65 3.93 1x5hA4 ALA 43 H 0.03 0.07 0.14 -0.55 8.40 8.09 1x5hA4 ALA 43 HA 0.03 0.15 0.39 -0.75 4.34 4.15 1x5hA4 ALA 43 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 1x5hA4 PRO 44 HA 0.02 0.15 0.44 -0.51 4.44 4.54 1x5hA4 PRO 44 HB2 0.01 0.06 -0.03 -0.04 2.28 2.29 1x5hA4 PRO 44 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1x5hA4 PRO 44 HG2 0.01 -0.04 0.13 -0.04 2.03 2.09 1x5hA4 PRO 44 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1x5hA4 PRO 44 HD2 0.02 0.04 0.25 -0.04 3.68 3.94 1x5hA4 PRO 44 HD3 0.02 0.22 0.20 -0.04 3.65 4.05 1x5hA4 ALA 45 H 0.01 0.07 -0.05 -0.55 8.40 7.89 1x5hA4 ALA 45 HA 0.01 0.10 0.34 -0.75 4.34 4.03 1x5hA4 ALA 45 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1x5hA4 THR 46 H 0.01 -0.07 -0.37 -0.55 8.28 7.30 1x5hA4 THR 46 HA 0.00 0.08 0.38 -0.75 4.39 4.10 1x5hA4 THR 46 HB 0.01 -0.03 -0.09 -0.04 4.32 4.17 1x5hA4 THR 46 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1x5hA4 GLN 47 H 0.01 0.31 -0.18 -0.55 8.47 8.07 1x5hA4 GLN 47 HA 0.00 -0.15 0.32 -0.75 4.36 3.78 1x5hA4 GLN 47 HB2 0.01 0.12 0.17 -0.04 2.15 2.42 1x5hA4 GLN 47 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 1x5hA4 GLN 47 HG2 0.01 -0.10 -0.02 -0.04 2.40 2.25 1x5hA4 GLN 47 HG3 0.03 0.14 -0.09 -0.04 2.39 2.43 1x5hA4 GLN 47 HE21 0.06 0.18 -0.14 -0.04 6.97 7.03 1x5hA4 GLN 47 HE22 0.06 -0.10 -0.07 -0.04 7.69 7.53 1x5hA4 ASN 48 H -0.01 0.01 0.12 -0.55 8.53 8.10 1x5hA4 ASN 48 HA -0.00 0.28 0.84 -0.75 4.76 5.12 1x5hA4 ASN 48 HB2 -0.01 -0.11 0.11 -0.04 2.88 2.83 1x5hA4 ASN 48 HB3 -0.01 0.03 0.21 -0.04 2.79 2.98 1x5hA4 ASN 48 HD21 -0.01 0.35 -0.05 -0.04 7.03 7.28 1x5hA4 ASN 48 HD22 -0.01 -0.06 0.06 -0.04 7.74 7.69 1x5hA4 GLY 49 H -0.00 0.26 -0.45 -0.55 8.43 7.69 1x5hA4 GLY 49 HA2 -0.00 0.05 0.22 -0.51 4.01 3.77 1x5hA4 GLY 49 HA3 -0.01 0.09 0.75 -0.51 4.01 4.33 1x5hA4 GLN 50 H -0.01 0.09 0.16 -0.55 8.47 8.17 1x5hA4 GLN 50 HA 0.00 0.20 0.83 -0.75 4.36 4.64 1x5hA4 GLN 50 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 1x5hA4 GLN 50 HB3 -0.00 -0.05 0.10 -0.04 2.02 2.02 1x5hA4 GLN 50 HG2 0.00 0.01 -0.27 -0.04 2.40 2.10 1x5hA4 GLN 50 HG3 0.01 -0.06 0.11 -0.04 2.39 2.40 1x5hA4 GLN 50 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 1x5hA4 GLN 50 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 1x5hA4 ILE 51 H 0.01 0.17 0.16 -0.55 8.25 8.03 1x5hA4 ILE 51 HA -0.07 0.21 0.87 -0.75 4.18 4.43 1x5hA4 ILE 51 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 1x5hA4 ILE 51 HG12 -0.11 0.00 -0.12 -0.04 1.49 1.22 1x5hA4 ILE 51 HG13 -0.01 -0.04 -0.12 -0.04 1.21 1.00 1x5hA4 ILE 51 HG23 -0.24 0.01 -0.07 -0.04 0.93 0.58 1x5hA4 ILE 51 HD13 0.06 0.02 -0.04 -0.04 0.88 0.89 1x5hA4 THR 52 H -0.07 0.74 0.46 -0.55 8.28 8.87 1x5hA4 THR 52 HA 0.01 0.13 0.92 -0.75 4.39 4.69 1x5hA4 THR 52 HB 0.00 -0.03 0.04 -0.04 4.32 4.29 1x5hA4 THR 52 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 1x5hA4 GLY 53 H -0.10 0.32 0.35 -0.55 8.43 8.45 1x5hA4 GLY 53 HA2 0.17 0.06 0.19 -0.51 4.01 3.92 1x5hA4 GLY 53 HA3 0.05 0.13 0.37 -0.51 4.01 4.05 1x5hA4 TYR 54 H 0.26 0.29 0.13 -0.55 8.29 8.43 1x5hA4 TYR 54 HA -0.05 0.25 1.16 -0.75 4.56 5.17 1x5hA4 TYR 54 HB2 0.02 -0.03 0.01 -0.04 3.06 3.03 1x5hA4 TYR 54 HB3 -0.32 -0.02 0.05 -0.04 2.98 2.65 1x5hA4 TYR 54 HD2 -0.03 -0.02 -0.29 -0.04 7.15 6.76 1x5hA4 TYR 54 HE2 0.16 0.13 -0.09 -0.04 6.85 7.01 1x5hA4 LYS 55 H -0.05 0.63 0.28 -0.55 8.42 8.73 1x5hA4 LYS 55 HA -0.01 0.22 1.03 -0.75 4.32 4.80 1x5hA4 LYS 55 HB2 -0.05 -0.01 -0.10 -0.04 1.87 1.68 1x5hA4 LYS 55 HB3 -0.08 -0.01 0.14 -0.04 1.79 1.80 1x5hA4 LYS 55 HG2 -0.03 -0.01 -0.22 -0.04 1.46 1.15 1x5hA4 LYS 55 HG3 -0.01 0.00 -0.09 -0.04 1.46 1.31 1x5hA4 LYS 55 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.54 1x5hA4 LYS 55 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.50 1x5hA4 LYS 55 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.82 1x5hA4 LYS 55 HE3 -0.03 0.00 -0.10 -0.04 2.99 2.81 1x5hA4 ILE 56 H -0.02 0.77 0.27 -0.55 8.25 8.72 1x5hA4 ILE 56 HA -0.12 0.29 0.94 -0.75 4.18 4.54 1x5hA4 ILE 56 HB 0.03 0.02 0.16 -0.04 1.89 2.05 1x5hA4 ILE 56 HG12 -0.53 -0.01 -0.16 -0.04 1.49 0.75 1x5hA4 ILE 56 HG13 -0.25 -0.03 -0.20 -0.04 1.21 0.69 1x5hA4 ILE 56 HG23 0.09 -0.01 -0.24 -0.04 0.93 0.73 1x5hA4 ILE 56 HD13 -0.07 -0.01 -0.17 -0.04 0.88 0.59 1x5hA4 ARG 57 H -0.03 0.61 0.32 -0.55 8.46 8.81 1x5hA4 ARG 57 HA 0.10 0.34 1.10 -0.75 4.34 5.13 1x5hA4 ARG 57 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 1x5hA4 ARG 57 HB3 0.12 0.00 -0.12 -0.04 1.80 1.76 1x5hA4 ARG 57 HG2 0.01 0.02 -0.14 -0.04 1.67 1.52 1x5hA4 ARG 57 HG3 -0.01 -0.08 -0.30 -0.04 1.67 1.24 1x5hA4 ARG 57 HD2 0.04 0.01 -0.15 -0.04 3.22 3.09 1x5hA4 ARG 57 HD3 0.00 -0.03 -0.13 -0.04 3.22 3.02 1x5hA4 TYR 58 H -0.12 0.48 0.30 -0.55 8.29 8.40 1x5hA4 TYR 58 HA 0.11 0.19 0.92 -0.75 4.56 5.03 1x5hA4 TYR 58 HB2 -0.86 0.13 0.13 -0.04 3.06 2.42 1x5hA4 TYR 58 HB3 -0.28 -0.10 -0.06 -0.04 2.98 2.50 1x5hA4 TYR 58 HD2 -0.06 0.02 -0.14 -0.04 7.15 6.93 1x5hA4 TYR 58 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.70 1x5hA4 ARG 59 H -0.07 0.28 0.21 -0.55 8.46 8.33 1x5hA4 ARG 59 HA -0.14 0.33 0.99 -0.75 4.34 4.77 1x5hA4 ARG 59 HB2 -0.20 0.02 -0.04 -0.04 1.90 1.64 1x5hA4 ARG 59 HB3 -0.19 -0.02 -0.28 -0.04 1.80 1.27 1x5hA4 ARG 59 HG2 -0.70 -0.09 -0.15 -0.04 1.67 0.69 1x5hA4 ARG 59 HG3 -0.39 0.06 -0.45 -0.04 1.67 0.84 1x5hA4 ARG 59 HD2 -0.43 0.03 -0.16 -0.04 3.22 2.62 1x5hA4 ARG 59 HD3 -0.54 0.01 -0.21 -0.04 3.22 2.44 1x5hA4 LYS 60 H -0.12 0.35 0.20 -0.55 8.42 8.29 1x5hA4 LYS 60 HA -0.20 0.17 0.94 -0.75 4.32 4.47 1x5hA4 LYS 60 HB2 -0.08 0.15 0.25 -0.04 1.87 2.15 1x5hA4 LYS 60 HB3 -0.15 -0.25 0.01 -0.04 1.79 1.37 1x5hA4 LYS 60 HG2 -0.31 0.05 0.09 -0.04 1.46 1.25 1x5hA4 LYS 60 HG3 0.16 0.06 -0.04 -0.04 1.46 1.59 1x5hA4 LYS 60 HD2 0.03 0.03 0.07 -0.04 1.69 1.78 1x5hA4 LYS 60 HD3 -0.05 -0.09 0.06 -0.04 1.68 1.56 1x5hA4 LYS 60 HE2 0.04 0.01 0.03 -0.04 2.99 3.02 1x5hA4 LYS 60 HE3 0.26 0.05 0.02 -0.04 2.99 3.28 1x5hA4 ALA 61 H -0.25 0.30 0.08 -0.55 8.40 7.99 1x5hA4 ALA 61 HA -0.18 0.09 0.22 -0.75 4.34 3.72 1x5hA4 ALA 61 HB3 -0.13 0.03 0.00 -0.04 1.41 1.27 1x5hA4 SER 62 H -0.14 0.06 -0.08 -0.55 8.46 7.76 1x5hA4 SER 62 HA -0.08 0.09 0.37 -0.75 4.49 4.11 1x5hA4 SER 62 HB2 -0.08 0.01 0.11 -0.04 3.95 3.94 1x5hA4 SER 62 HB3 -0.09 -0.07 0.10 -0.04 3.93 3.83 1x5hA4 ARG 63 H -0.10 0.01 -0.25 -0.55 8.46 7.57 1x5hA4 ARG 63 HA -0.07 0.19 0.80 -0.75 4.34 4.50 1x5hA4 ARG 63 HB2 -0.05 0.05 0.05 -0.04 1.90 1.90 1x5hA4 ARG 63 HB3 -0.06 -0.00 0.22 -0.04 1.80 1.91 1x5hA4 ARG 63 HG2 -0.04 0.05 0.08 -0.04 1.67 1.72 1x5hA4 ARG 63 HG3 -0.06 -0.38 -0.04 -0.04 1.67 1.14 1x5hA4 ARG 63 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1x5hA4 ARG 63 HD3 -0.05 0.08 0.01 -0.04 3.22 3.21 1x5hA4 LYS 64 H -0.10 0.31 -0.03 -0.55 8.42 8.05 1x5hA4 LYS 64 HA -0.18 0.16 0.47 -0.75 4.32 4.02 1x5hA4 LYS 64 HB2 -0.12 -0.04 0.15 -0.04 1.87 1.82 1x5hA4 LYS 64 HB3 -0.21 -0.03 0.10 -0.04 1.79 1.61 1x5hA4 LYS 64 HG2 -0.17 0.24 -0.04 -0.04 1.46 1.45 1x5hA4 LYS 64 HG3 -0.11 0.03 0.05 -0.04 1.46 1.39 1x5hA4 LYS 64 HD2 -0.12 0.00 0.03 -0.04 1.69 1.56 1x5hA4 LYS 64 HD3 -0.13 -0.06 0.03 -0.04 1.68 1.47 1x5hA4 LYS 64 HE2 -0.25 0.03 -0.05 -0.04 2.99 2.69 1x5hA4 LYS 64 HE3 -0.18 -0.05 -0.02 -0.04 2.99 2.70 1x5hA4 SER 65 H -0.09 0.21 -0.78 -0.55 8.46 7.25 1x5hA4 SER 65 HA -0.06 0.23 0.84 -0.75 4.49 4.73 1x5hA4 SER 65 HB2 -0.05 -0.07 -0.06 -0.04 3.95 3.73 1x5hA4 SER 65 HB3 -0.04 0.01 -0.04 -0.04 3.93 3.81 1x5hA4 ASP 66 H -0.07 0.06 0.09 -0.55 8.40 7.94 1x5hA4 ASP 66 HA -0.06 0.14 0.73 -0.75 4.63 4.69 1x5hA4 ASP 66 HB2 -0.04 -0.04 0.12 -0.04 2.71 2.71 1x5hA4 ASP 66 HB3 -0.04 -0.02 0.27 -0.04 2.70 2.87 1x5hA4 VAL 67 H -0.08 0.31 0.18 -0.55 8.24 8.10 1x5hA4 VAL 67 HA -0.21 0.31 1.09 -0.75 4.13 4.56 1x5hA4 VAL 67 HB -0.08 -0.05 -0.26 -0.04 2.12 1.68 1x5hA4 VAL 67 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.83 1x5hA4 VAL 67 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.63 1x5hA4 THR 68 H -0.61 0.53 0.31 -0.55 8.28 7.95 1x5hA4 THR 68 HA -0.15 0.13 0.94 -0.75 4.39 4.56 1x5hA4 THR 68 HB -0.90 0.01 0.09 -0.04 4.32 3.48 1x5hA4 THR 68 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 1x5hA4 GLU 69 H -0.04 0.14 0.19 -0.55 8.60 8.34 1x5hA4 GLU 69 HA 0.01 0.16 0.81 -0.75 4.29 4.52 1x5hA4 GLU 69 HB2 -0.01 0.02 -0.02 -0.04 2.09 2.04 1x5hA4 GLU 69 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 1x5hA4 GLU 69 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.19 1x5hA4 GLU 69 HG3 -0.00 0.00 -0.10 -0.04 2.34 2.20 1x5hA4 THR 70 H 0.07 0.35 0.11 -0.55 8.28 8.26 1x5hA4 THR 70 HA 0.08 0.11 0.96 -0.75 4.39 4.79 1x5hA4 THR 70 HB 0.13 0.08 0.20 -0.04 4.32 4.68 1x5hA4 THR 70 HG23 0.08 -0.00 -0.08 -0.04 1.22 1.17 1x5hA4 LEU 71 H 0.05 0.17 0.16 -0.55 8.37 8.20 1x5hA4 LEU 71 HA 0.05 0.28 1.00 -0.75 4.35 4.93 1x5hA4 LEU 71 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 1x5hA4 LEU 71 HB3 0.04 -0.02 0.06 -0.04 1.64 1.68 1x5hA4 LEU 71 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 1x5hA4 LEU 71 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.90 1x5hA4 LEU 71 HD23 0.02 0.05 -0.04 -0.04 0.89 0.88 1x5hA4 VAL 72 H 0.11 0.44 0.35 -0.55 8.24 8.59 1x5hA4 VAL 72 HA 0.10 0.17 0.93 -0.75 4.13 4.57 1x5hA4 VAL 72 HB 0.21 -0.04 0.16 -0.04 2.12 2.41 1x5hA4 VAL 72 HG13 0.16 0.04 -0.21 -0.04 0.97 0.93 1x5hA4 VAL 72 HG23 0.32 -0.01 -0.05 -0.04 0.95 1.16 1x5hA4 SER 73 H 0.12 0.11 0.20 -0.55 8.46 8.35 1x5hA4 SER 73 HA 0.10 0.17 0.64 -0.75 4.49 4.65 1x5hA4 SER 73 HB2 0.06 0.04 0.16 -0.04 3.95 4.17 1x5hA4 SER 73 HB3 0.07 -0.05 0.04 -0.04 3.93 3.96 1x5hA4 GLY 74 H 0.11 0.27 0.28 -0.55 8.43 8.54 1x5hA4 GLY 74 HA2 0.31 0.00 0.13 -0.51 4.01 3.94 1x5hA4 GLY 74 HA3 0.13 0.15 0.05 -0.51 4.01 3.82 1x5hA4 THR 75 H 0.09 0.06 -0.10 -0.55 8.28 7.79 1x5hA4 THR 75 HA 0.07 0.16 0.44 -0.75 4.39 4.31 1x5hA4 THR 75 HB 0.04 0.01 0.07 -0.04 4.32 4.40 1x5hA4 THR 75 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 1x5hA4 GLN 76 H 0.11 0.22 -1.08 -0.55 8.47 7.18 1x5hA4 GLN 76 HA -0.09 0.09 0.80 -0.75 4.36 4.40 1x5hA4 GLN 76 HB2 0.03 -0.08 0.05 -0.04 2.15 2.11 1x5hA4 GLN 76 HB3 0.12 0.18 0.20 -0.04 2.02 2.48 1x5hA4 GLN 76 HG2 0.06 0.00 -0.11 -0.04 2.40 2.31 1x5hA4 GLN 76 HG3 -0.08 -0.03 0.11 -0.04 2.39 2.34 1x5hA4 GLN 76 HE21 0.12 0.16 0.12 -0.04 6.97 7.33 1x5hA4 GLN 76 HE22 0.06 -0.08 0.13 -0.04 7.69 7.76 1x5hA4 LEU 77 H -0.32 0.20 0.12 -0.55 8.37 7.81 1x5hA4 LEU 77 HA -1.47 0.19 0.71 -0.75 4.35 3.02 1x5hA4 LEU 77 HB2 -0.47 -0.06 0.11 -0.04 1.64 1.19 1x5hA4 LEU 77 HB3 -0.88 0.37 0.27 -0.04 1.64 1.37 1x5hA4 LEU 77 HG -0.23 -0.00 -0.22 -0.04 1.64 1.15 1x5hA4 LEU 77 HD13 -0.15 -0.00 0.06 -0.04 0.93 0.79 1x5hA4 LEU 77 HD23 -0.25 0.02 -0.21 -0.04 0.89 0.41 1x5hA4 SER 78 H -0.56 0.10 -0.28 -0.55 8.46 7.17 1x5hA4 SER 78 HA -0.78 0.39 0.87 -0.75 4.49 4.21 1x5hA4 SER 78 HB2 -0.32 -0.00 0.02 -0.04 3.95 3.60 1x5hA4 SER 78 HB3 -0.28 0.08 -0.08 -0.04 3.93 3.61 1x5hA4 GLN 79 H -0.10 0.50 0.31 -0.55 8.47 8.64 1x5hA4 GLN 79 HA 0.02 0.14 0.73 -0.75 4.36 4.49 1x5hA4 GLN 79 HB2 0.30 0.08 -0.18 -0.04 2.15 2.31 1x5hA4 GLN 79 HB3 0.28 -0.01 -0.07 -0.04 2.02 2.18 1x5hA4 GLN 79 HG2 0.09 0.04 -0.15 -0.04 2.40 2.33 1x5hA4 GLN 79 HG3 0.03 -0.02 -0.34 -0.04 2.39 2.02 1x5hA4 GLN 79 HE21 0.09 0.01 -0.16 -0.04 6.97 6.87 1x5hA4 GLN 79 HE22 0.06 0.02 0.01 -0.04 7.69 7.75 1x5hA4 LEU 80 H -0.01 0.23 0.09 -0.55 8.37 8.14 1x5hA4 LEU 80 HA -0.08 0.17 0.93 -0.75 4.35 4.61 1x5hA4 LEU 80 HB2 -0.05 0.01 -0.12 -0.04 1.64 1.45 1x5hA4 LEU 80 HB3 -0.03 0.01 0.11 -0.04 1.64 1.69 1x5hA4 LEU 80 HG -0.05 -0.01 -0.38 -0.04 1.64 1.16 1x5hA4 LEU 80 HD13 -0.06 0.00 -0.19 -0.04 0.93 0.64 1x5hA4 LEU 80 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1x5hA4 ILE 81 H -0.12 0.58 0.09 -0.55 8.25 8.24 1x5hA4 ILE 81 HA -0.08 0.13 0.79 -0.75 4.18 4.27 1x5hA4 ILE 81 HB -0.20 0.02 0.16 -0.04 1.89 1.82 1x5hA4 ILE 81 HG12 -0.08 -0.09 -0.17 -0.04 1.49 1.12 1x5hA4 ILE 81 HG13 -0.08 0.02 -0.11 -0.04 1.21 1.00 1x5hA4 ILE 81 HG23 -0.60 0.04 -0.19 -0.04 0.93 0.14 1x5hA4 ILE 81 HD13 0.01 0.02 -0.11 -0.04 0.88 0.75 1x5hA4 GLU 82 H -0.05 0.22 0.17 -0.55 8.60 8.39 1x5hA4 GLU 82 HA -0.07 0.20 1.00 -0.75 4.29 4.66 1x5hA4 GLU 82 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 1x5hA4 GLU 82 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1x5hA4 GLU 82 HG2 -0.03 -0.05 -0.10 -0.04 2.34 2.12 1x5hA4 GLU 82 HG3 -0.04 -0.04 -0.31 -0.04 2.34 1.91 1x5hA4 GLY 83 H -0.04 0.26 0.28 -0.55 8.43 8.38 1x5hA4 GLY 83 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.81 1x5hA4 GLY 83 HA3 0.00 0.15 0.79 -0.51 4.01 4.44 1x5hA4 LEU 84 H -0.06 0.26 0.27 -0.55 8.37 8.29 1x5hA4 LEU 84 HA -0.10 0.19 0.88 -0.75 4.35 4.57 1x5hA4 LEU 84 HB2 -0.17 -0.05 -0.25 -0.04 1.64 1.13 1x5hA4 LEU 84 HB3 -0.64 0.02 -0.02 -0.04 1.64 0.96 1x5hA4 LEU 84 HG -0.19 -0.07 -0.63 -0.04 1.64 0.71 1x5hA4 LEU 84 HD13 -0.18 0.04 -0.29 -0.04 0.93 0.46 1x5hA4 LEU 84 HD23 -0.50 0.02 -0.26 -0.04 0.89 0.11 1x5hA4 ASP 85 H 0.19 0.12 0.12 -0.55 8.40 8.28 1x5hA4 ASP 85 HA 0.06 0.07 0.74 -0.75 4.63 4.76 1x5hA4 ASP 85 HB2 0.19 -0.02 0.07 -0.04 2.71 2.90 1x5hA4 ASP 85 HB3 0.08 0.08 0.04 -0.04 2.70 2.86 1x5hA4 ARG 86 H 0.06 0.01 0.10 -0.55 8.46 8.08 1x5hA4 ARG 86 HA 0.05 0.15 0.46 -0.75 4.34 4.24 1x5hA4 ARG 86 HB2 0.07 0.17 -0.06 -0.04 1.90 2.04 1x5hA4 ARG 86 HB3 0.05 -0.10 0.01 -0.04 1.80 1.73 1x5hA4 ARG 86 HG2 0.04 -0.05 0.00 -0.04 1.67 1.62 1x5hA4 ARG 86 HG3 0.05 -0.10 0.06 -0.04 1.67 1.63 1x5hA4 ARG 86 HD2 0.05 0.00 -0.51 -0.04 3.22 2.72 1x5hA4 ARG 86 HD3 0.05 0.27 0.04 -0.04 3.22 3.54 1x5hA4 GLY 87 H 0.07 0.18 -0.53 -0.55 8.43 7.60 1x5hA4 GLY 87 HA2 0.06 0.08 0.14 -0.51 4.01 3.78 1x5hA4 GLY 87 HA3 0.05 0.02 0.30 -0.51 4.01 3.86 1x5hA4 THR 88 H 0.07 0.10 -0.28 -0.55 8.28 7.62 1x5hA4 THR 88 HA -0.04 0.05 0.75 -0.75 4.39 4.40 1x5hA4 THR 88 HB 0.17 0.11 -0.09 -0.04 4.32 4.47 1x5hA4 THR 88 HG23 -0.33 -0.00 0.00 -0.04 1.22 0.84 1x5hA4 GLU 89 H -0.12 0.09 0.15 -0.55 8.60 8.18 1x5hA4 GLU 89 HA 0.04 0.27 0.62 -0.75 4.29 4.46 1x5hA4 GLU 89 HB2 -0.04 0.00 0.06 -0.04 2.09 2.08 1x5hA4 GLU 89 HB3 -0.10 -0.09 0.04 -0.04 1.99 1.80 1x5hA4 GLU 89 HG2 -0.01 0.00 -0.11 -0.04 2.34 2.18 1x5hA4 GLU 89 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.24 1x5hA4 TYR 90 H 0.18 0.49 0.41 -0.55 8.29 8.82 1x5hA4 TYR 90 HA -0.05 0.09 0.93 -0.75 4.56 4.77 1x5hA4 TYR 90 HB2 0.28 0.02 0.05 -0.04 3.06 3.36 1x5hA4 TYR 90 HB3 -0.24 0.08 -0.02 -0.04 2.98 2.75 1x5hA4 TYR 90 HD2 0.02 0.13 -0.11 -0.04 7.15 7.15 1x5hA4 TYR 90 HE2 0.03 0.08 -0.03 -0.04 6.85 6.89 1x5hA4 ASN 91 H -0.09 0.58 0.27 -0.55 8.53 8.75 1x5hA4 ASN 91 HA 0.22 0.27 0.76 -0.75 4.76 5.25 1x5hA4 ASN 91 HB2 -0.31 -0.10 -0.06 -0.04 2.88 2.37 1x5hA4 ASN 91 HB3 0.11 0.01 -0.13 -0.04 2.79 2.75 1x5hA4 ASN 91 HD21 0.02 0.05 -0.30 -0.04 7.03 6.76 1x5hA4 ASN 91 HD22 -0.11 -0.03 -0.23 -0.04 7.74 7.33 1x5hA4 PHE 92 H 0.52 0.39 0.23 -0.55 8.34 8.93 1x5hA4 PHE 92 HA 0.35 0.27 0.90 -0.75 4.62 5.38 1x5hA4 PHE 92 HB2 0.11 0.03 -0.02 -0.04 3.15 3.23 1x5hA4 PHE 92 HB3 0.06 -0.04 -0.09 -0.04 3.06 2.95 1x5hA4 PHE 92 HD2 0.08 0.09 -0.22 -0.04 7.28 7.19 1x5hA4 PHE 92 HE2 -0.18 -0.00 -0.16 -0.04 7.38 7.00 1x5hA4 PHE 92 HZ -0.20 -0.02 -0.16 -0.04 7.32 6.89 1x5hA4 ARG 93 H 0.07 0.48 0.21 -0.55 8.46 8.66 1x5hA4 ARG 93 HA -0.21 0.13 0.75 -0.75 4.34 4.25 1x5hA4 ARG 93 HB2 -0.68 0.13 -0.03 -0.04 1.90 1.28 1x5hA4 ARG 93 HB3 -1.43 -0.05 -0.24 -0.04 1.80 0.04 1x5hA4 ARG 93 HG2 -0.51 0.21 0.14 -0.04 1.67 1.47 1x5hA4 ARG 93 HG3 -0.40 -0.02 -0.00 -0.04 1.67 1.21 1x5hA4 ARG 93 HD2 -2.31 -0.02 -0.12 -0.04 3.22 0.73 1x5hA4 ARG 93 HD3 -0.46 -0.04 -0.11 -0.04 3.22 2.57 1x5hA4 VAL 94 H -0.21 0.16 0.16 -0.55 8.24 7.80 1x5hA4 VAL 94 HA -0.33 0.25 0.90 -0.75 4.13 4.20 1x5hA4 VAL 94 HB -0.39 -0.02 0.07 -0.04 2.12 1.74 1x5hA4 VAL 94 HG13 -1.35 -0.00 -0.20 -0.04 0.97 -0.62 1x5hA4 VAL 94 HG23 -0.60 0.01 -0.20 -0.04 0.95 0.12 1x5hA4 ALA 95 H -0.19 0.25 0.24 -0.55 8.40 8.15 1x5hA4 ALA 95 HA -0.11 0.39 1.10 -0.75 4.34 4.97 1x5hA4 ALA 95 HB3 -0.12 0.01 -0.13 -0.04 1.41 1.13 1x5hA4 ALA 96 H -0.10 0.41 0.18 -0.55 8.40 8.34 1x5hA4 ALA 96 HA -0.69 0.16 0.93 -0.75 4.34 3.99 1x5hA4 ALA 96 HB3 -0.24 0.01 0.06 -0.04 1.41 1.20 1x5hA4 LEU 97 H -0.40 0.63 0.46 -0.55 8.37 8.51 1x5hA4 LEU 97 HA -0.11 0.14 1.10 -0.75 4.35 4.72 1x5hA4 LEU 97 HB2 -0.10 -0.08 0.13 -0.04 1.64 1.54 1x5hA4 LEU 97 HB3 -0.07 0.10 0.06 -0.04 1.64 1.69 1x5hA4 LEU 97 HG -0.11 -0.06 -0.42 -0.04 1.64 1.00 1x5hA4 LEU 97 HD13 -0.03 -0.03 -0.38 -0.04 0.93 0.45 1x5hA4 LEU 97 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 1x5hA4 THR 98 H -0.07 0.41 0.16 -0.55 8.28 8.23 1x5hA4 THR 98 HA -0.05 0.19 1.03 -0.75 4.39 4.80 1x5hA4 THR 98 HB -0.03 -0.06 0.15 -0.04 4.32 4.34 1x5hA4 THR 98 HG23 -0.06 0.01 -0.34 -0.04 1.22 0.78 1x5hA4 ILE 99 H -0.02 0.26 0.19 -0.55 8.25 8.13 1x5hA4 ILE 99 HA -0.02 0.11 0.42 -0.75 4.18 3.94 1x5hA4 ILE 99 HB -0.01 0.00 0.14 -0.04 1.89 1.98 1x5hA4 ILE 99 HG12 -0.01 0.03 -0.05 -0.04 1.49 1.41 1x5hA4 ILE 99 HG13 -0.01 0.01 0.14 -0.04 1.21 1.31 1x5hA4 ILE 99 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.88 1x5hA4 ILE 99 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.86 1x5hA4 ASN 100 H -0.02 0.02 -0.42 -0.55 8.53 7.56 1x5hA4 ASN 100 HA -0.01 0.11 0.44 -0.75 4.76 4.54 1x5hA4 ASN 100 HB2 -0.02 -0.02 -0.11 -0.04 2.88 2.69 1x5hA4 ASN 100 HB3 -0.02 -0.07 -0.22 -0.04 2.79 2.44 1x5hA4 ASN 100 HD21 -0.02 -0.23 -0.02 -0.04 7.03 6.72 1x5hA4 ASN 100 HD22 -0.01 0.08 0.01 -0.04 7.74 7.78 1x5hA4 GLY 101 H -0.03 0.40 -0.49 -0.55 8.43 7.76 1x5hA4 GLY 101 HA2 -0.02 0.03 0.25 -0.51 4.01 3.75 1x5hA4 GLY 101 HA3 -0.02 0.12 0.95 -0.51 4.01 4.55 1x5hA4 THR 102 H -0.03 0.17 0.15 -0.55 8.28 8.01 1x5hA4 THR 102 HA -0.06 0.12 0.97 -0.75 4.39 4.67 1x5hA4 THR 102 HB -0.04 0.05 0.00 -0.04 4.32 4.29 1x5hA4 THR 102 HG23 -0.05 -0.02 0.01 -0.04 1.22 1.12 1x5hA4 GLY 103 H -0.08 0.25 0.28 -0.55 8.43 8.34 1x5hA4 GLY 103 HA2 -0.05 0.24 0.83 -0.51 4.01 4.51 1x5hA4 GLY 103 HA3 -0.08 0.05 0.41 -0.51 4.01 3.88 1x5hA4 PRO 104 HA -0.06 0.07 0.38 -0.51 4.44 4.32 1x5hA4 PRO 104 HB2 -0.04 0.03 -0.21 -0.04 2.28 2.01 1x5hA4 PRO 104 HB3 -0.03 0.07 -0.09 -0.04 2.02 1.92 1x5hA4 PRO 104 HG2 -0.03 0.04 -0.71 -0.04 2.03 1.29 1x5hA4 PRO 104 HG3 -0.02 -0.16 -1.09 -0.04 2.03 0.71 1x5hA4 PRO 104 HD2 -0.05 0.08 0.09 -0.04 3.68 3.76 1x5hA4 PRO 104 HD3 -0.04 0.36 -0.25 -0.04 3.65 3.69 1x5hA4 ALA 105 H -0.09 0.15 0.13 -0.55 8.40 8.04 1x5hA4 ALA 105 HA -0.15 0.32 0.97 -0.75 4.34 4.73 1x5hA4 ALA 105 HB3 -0.23 -0.00 -0.11 -0.04 1.41 1.02 1x5hA4 THR 106 H -0.18 0.62 0.27 -0.55 8.28 8.44 1x5hA4 THR 106 HA -0.07 0.02 0.47 -0.75 4.39 4.05 1x5hA4 THR 106 HB -0.04 0.02 0.11 -0.04 4.32 4.37 1x5hA4 THR 106 HG23 -0.06 0.06 0.12 -0.04 1.22 1.30 1x5hA4 ASP 107 H -0.04 0.07 0.17 -0.55 8.40 8.05 1x5hA4 ASP 107 HA -0.07 0.01 0.38 -0.75 4.63 4.20 1x5hA4 ASP 107 HB2 0.04 0.02 -0.02 -0.04 2.71 2.71 1x5hA4 ASP 107 HB3 0.05 0.01 0.08 -0.04 2.70 2.79 1x5hA4 TRP 108 H 0.05 0.06 0.14 -0.55 7.97 7.67 1x5hA4 TRP 108 HA 0.04 0.13 0.33 -0.75 4.62 4.36 1x5hA4 TRP 108 HB2 0.01 -0.04 0.14 -0.04 3.23 3.30 1x5hA4 TRP 108 HB3 0.02 -0.04 -0.06 -0.04 3.23 3.10 1x5hA4 TRP 108 HD1 -0.00 -0.02 0.01 -0.04 7.22 7.16 1x5hA4 TRP 108 HE1 -0.01 0.00 -0.07 -0.04 10.20 10.08 1x5hA4 TRP 108 HE3 0.02 -0.05 -0.23 -0.04 7.59 7.29 1x5hA4 TRP 108 HZ2 -0.03 0.00 -0.15 -0.04 7.44 7.22 1x5hA4 TRP 108 HZ3 -0.04 0.08 -0.40 -0.04 7.13 6.72 1x5hA4 TRP 108 HH2 -0.05 -0.02 -0.35 -0.04 7.19 6.73 1x5hA4 LEU 109 H 0.29 0.56 0.37 -0.55 8.37 9.05 1x5hA4 LEU 109 HA 0.18 0.09 0.91 -0.75 4.35 4.77 1x5hA4 LEU 109 HB2 0.13 0.14 0.12 -0.04 1.64 1.98 1x5hA4 LEU 109 HB3 0.20 -0.07 0.12 -0.04 1.64 1.86 1x5hA4 LEU 109 HG 0.12 0.07 -0.06 -0.04 1.64 1.73 1x5hA4 LEU 109 HD13 0.09 0.01 -0.02 -0.04 0.93 0.96 1x5hA4 LEU 109 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.78 1x5hA4 SER 110 H 0.16 0.16 0.15 -0.55 8.46 8.38 1x5hA4 SER 110 HA 0.20 0.27 0.67 -0.75 4.49 4.87 1x5hA4 SER 110 HB2 0.08 -0.01 0.03 -0.04 3.95 4.02 1x5hA4 SER 110 HB3 0.07 -0.07 -0.05 -0.04 3.93 3.84 1x5hA4 ALA 111 H 0.22 0.41 0.35 -0.55 8.40 8.84 1x5hA4 ALA 111 HA 0.11 0.11 0.77 -0.75 4.34 4.57 1x5hA4 ALA 111 HB3 0.14 0.04 -0.06 -0.04 1.41 1.50 1x5hA4 GLU 112 H 0.07 0.21 0.10 -0.55 8.60 8.43 1x5hA4 GLU 112 HA 0.07 0.14 0.72 -0.75 4.29 4.47 1x5hA4 GLU 112 HB2 0.05 -0.05 0.00 -0.04 2.09 2.05 1x5hA4 GLU 112 HB3 0.06 0.03 0.12 -0.04 1.99 2.17 1x5hA4 GLU 112 HG2 0.05 0.13 -0.21 -0.04 2.34 2.27 1x5hA4 GLU 112 HG3 0.02 -0.09 -0.19 -0.04 2.34 2.03 1x5hA4 THR 113 H 0.08 0.47 0.10 -0.55 8.28 8.39 1x5hA4 THR 113 HA -0.32 0.09 0.31 -0.75 4.39 3.72 1x5hA4 THR 113 HB -0.07 -0.08 0.11 -0.04 4.32 4.24 1x5hA4 THR 113 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 1x5hA4 PHE 114 H -0.49 0.17 0.11 -0.55 8.34 7.58 1x5hA4 PHE 114 HA 0.03 0.11 0.63 -0.75 4.62 4.64 1x5hA4 PHE 114 HB2 0.02 0.06 0.25 -0.04 3.15 3.44 1x5hA4 PHE 114 HB3 0.02 -0.01 0.16 -0.04 3.06 3.19 1x5hA4 PHE 114 HD2 0.02 -0.07 -0.03 -0.04 7.28 7.15 1x5hA4 PHE 114 HE2 0.01 0.10 -0.04 -0.04 7.38 7.40 1x5hA4 PHE 114 HZ 0.01 0.03 0.06 -0.04 7.32 7.38 1x5hA4 GLU 115 H 0.16 0.25 0.24 -0.55 8.60 8.70 1x5hA4 GLU 115 HA 0.07 0.00 0.34 -0.75 4.29 3.96 1x5hA4 GLU 115 HB2 0.07 -0.02 0.12 -0.04 2.09 2.22 1x5hA4 GLU 115 HB3 0.05 0.03 0.04 -0.04 1.99 2.06 1x5hA4 GLU 115 HG2 0.04 0.04 0.09 -0.04 2.34 2.48 1x5hA4 GLU 115 HG3 0.07 0.01 0.13 -0.04 2.34 2.51 1x5hA4 SER 116 H 0.14 0.00 -0.82 -0.55 8.46 7.24 1x5hA4 SER 116 HA 0.07 0.16 0.64 -0.75 4.49 4.60 1x5hA4 SER 116 HB2 0.04 -0.03 -0.16 -0.04 3.95 3.76 1x5hA4 SER 116 HB3 0.04 -0.04 0.04 -0.04 3.93 3.93 1x5hA4 ASP 117 H 0.05 0.17 0.10 -0.55 8.40 8.17 1x5hA4 ASP 117 HA 0.11 0.06 0.68 -0.75 4.63 4.73 1x5hA4 ASP 117 HB2 0.04 0.02 0.22 -0.04 2.71 2.94 1x5hA4 ASP 117 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 1x5hA4 LEU 118 H 0.04 0.28 0.15 -0.55 8.37 8.29 1x5hA4 LEU 118 HA -0.04 0.14 0.94 -0.75 4.35 4.64 1x5hA4 LEU 118 HB2 -0.07 -0.03 -0.16 -0.04 1.64 1.35 1x5hA4 LEU 118 HB3 -0.22 -0.00 0.11 -0.04 1.64 1.48 1x5hA4 LEU 118 HG -0.13 0.21 -0.25 -0.04 1.64 1.42 1x5hA4 LEU 118 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 1x5hA4 LEU 118 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 1x5hA4 ASP 119 H -0.03 0.11 0.07 -0.55 8.40 8.00 1x5hA4 ASP 119 HA -0.02 0.10 0.49 -0.75 4.63 4.44 1x5hA4 ASP 119 HB2 -0.01 0.07 -0.05 -0.04 2.71 2.67 1x5hA4 ASP 119 HB3 -0.00 -0.00 0.07 -0.04 2.70 2.73 1x5hA4 GLU 120 H -0.03 0.14 0.18 -0.55 8.60 8.35 1x5hA4 GLU 120 HA -0.07 0.10 0.86 -0.75 4.29 4.43 1x5hA4 GLU 120 HB2 -0.06 0.03 0.11 -0.04 2.09 2.14 1x5hA4 GLU 120 HB3 -0.02 -0.01 0.17 -0.04 1.99 2.08 1x5hA4 GLU 120 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.26 1x5hA4 GLU 120 HG3 -0.03 0.18 -0.02 -0.04 2.34 2.43 1x5hA4 THR 121 H -0.04 0.12 0.14 -0.55 8.28 7.96 1x5hA4 THR 121 HA -0.02 0.07 0.46 -0.75 4.39 4.15 1x5hA4 THR 121 HB -0.02 0.02 0.17 -0.04 4.32 4.46 1x5hA4 THR 121 HG23 -0.02 -0.00 -0.00 -0.04 1.22 1.15 1x5hA4 ARG 122 H -0.01 0.14 0.17 -0.55 8.46 8.20 1x5hA4 ARG 122 HA -0.01 0.21 0.75 -0.75 4.34 4.53 1x5hA4 ARG 122 HB2 -0.01 -0.04 -0.03 -0.04 1.90 1.78 1x5hA4 ARG 122 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 1x5hA4 ARG 122 HG2 -0.01 0.07 0.06 -0.04 1.67 1.74 1x5hA4 ARG 122 HG3 -0.01 0.06 -0.24 -0.04 1.67 1.44 1x5hA4 ARG 122 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1x5hA4 ARG 122 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1x5hA4 VAL 123 H -0.01 0.22 0.13 -0.55 8.24 8.02 1x5hA4 VAL 123 HA -0.01 0.17 0.88 -0.75 4.13 4.41 1x5hA4 VAL 123 HB -0.01 -0.00 -0.11 -0.04 2.12 1.95 1x5hA4 VAL 123 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.97 1x5hA4 VAL 123 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.92 1x5hA4 PRO 124 HA -0.01 0.08 0.39 -0.51 4.44 4.40 1x5hA4 PRO 124 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 1x5hA4 PRO 124 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1x5hA4 PRO 124 HG2 -0.01 0.02 -0.04 -0.04 2.03 1.96 1x5hA4 PRO 124 HG3 -0.01 0.04 0.03 -0.04 2.03 2.06 1x5hA4 PRO 124 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1x5hA4 PRO 124 HD3 -0.01 0.14 0.10 -0.04 3.65 3.84 1x5hA4 GLU 125 H -0.01 0.14 0.06 -0.55 8.60 8.24 1x5hA4 GLU 125 HA -0.01 0.17 0.95 -0.75 4.29 4.65 1x5hA4 GLU 125 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.03 1x5hA4 GLU 125 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.08 1x5hA4 GLU 125 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.24 1x5hA4 GLU 125 HG3 -0.01 0.15 -0.09 -0.04 2.34 2.35 1x5hA4 VAL 126 H -0.01 0.15 0.02 -0.55 8.24 7.85 1x5hA4 VAL 126 HA -0.01 -0.08 0.33 -0.75 4.13 3.61 1x5hA4 VAL 126 HB -0.00 0.02 0.07 -0.04 2.12 2.16 1x5hA4 VAL 126 HG13 -0.00 0.00 0.01 -0.04 0.97 0.94 1x5hA4 VAL 126 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 1x5hA4 SER 127 H -0.00 -0.03 0.18 -0.55 8.46 8.06 1x5hA4 SER 127 HA -0.00 0.04 0.43 -0.75 4.49 4.20 1x5hA4 SER 127 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 1x5hA4 SER 127 HB3 -0.00 0.05 0.14 -0.04 3.93 4.08 1x5hA4 GLY 128 H -0.00 0.01 0.16 -0.55 8.43 8.05 1x5hA4 GLY 128 HA2 -0.00 0.16 0.70 -0.51 4.01 4.36 1x5hA4 GLY 128 HA3 -0.00 -0.02 0.40 -0.51 4.01 3.88 1x5hA4 PRO 129 HA -0.00 0.08 0.39 -0.51 4.44 4.40 1x5hA4 PRO 129 HB2 -0.00 0.07 0.18 -0.04 2.28 2.48 1x5hA4 PRO 129 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1x5hA4 PRO 129 HG2 -0.00 0.04 -0.03 -0.04 2.03 1.99 1x5hA4 PRO 129 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1x5hA4 PRO 129 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 1x5hA4 PRO 129 HD3 -0.00 0.14 0.17 -0.04 3.65 3.91 1x5hA4 SER 130 H -0.00 0.13 0.16 -0.55 8.46 8.21 1x5hA4 SER 130 HA -0.00 0.19 0.88 -0.75 4.49 4.80 1x5hA4 SER 130 HB2 -0.00 0.02 -0.06 -0.04 3.95 3.87 1x5hA4 SER 130 HB3 -0.00 0.07 0.04 -0.04 3.93 4.01 1x5hA4 SER 131 H -0.00 0.09 0.13 -0.55 8.46 8.13 1x5hA4 SER 131 HA -0.00 0.09 0.48 -0.75 4.49 4.30 1x5hA4 SER 131 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 1x5hA4 SER 131 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.90 1x5hA4 GLY 132 H -0.00 0.08 0.07 -0.55 8.43 8.03 1x5hA4 GLY 132 HA2 -0.00 0.22 0.49 -0.51 4.01 4.21 1x5hA4 GLY 132 HA3 -0.00 0.05 0.20 -0.51 4.01 3.74