============================================================================= 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 19 0.900 -3.054 10.141 47.557 -99.200 -91.000 TYR 42 0.840 16.199 20.604 44.112 -99.200 -91.000 TYR 69 0.840 24.461 18.622 64.901 -99.200 -91.000 TYR 96 0.840 21.893 11.406 62.725 -99.200 -91.000 HIS 127 0.900 20.318 5.977 66.346 -99.200 -91.000 TYR 136 0.840 1.977 15.057 57.391 -99.200 -91.000 TYR 165 0.840 26.804 6.371 51.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4xA1 LYS 4 HA -0.32 0.08 0.31 -0.75 4.32 3.63 1a4xA1 LYS 4 HB2 0.07 -0.02 0.03 -0.04 1.87 1.92 1a4xA1 LYS 4 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1a4xA1 LYS 4 HG2 -0.17 -0.02 -0.30 -0.04 1.46 0.93 1a4xA1 LYS 4 HG3 -0.55 -0.03 -0.07 -0.04 1.46 0.77 1a4xA1 LYS 4 HD2 0.12 0.01 -0.08 -0.04 1.69 1.70 1a4xA1 LYS 4 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1a4xA1 LYS 4 HE2 -0.05 -0.03 -0.15 -0.04 2.99 2.72 1a4xA1 LYS 4 HE3 -0.07 -0.03 -0.15 -0.04 2.99 2.71 1a4xA1 ALA 5 H -0.30 0.29 0.24 -0.55 8.40 8.08 1a4xA1 ALA 5 HA -0.08 0.07 0.58 -0.75 4.34 4.16 1a4xA1 ALA 5 HB3 -0.07 0.04 0.00 -0.04 1.41 1.33 1a4xA1 VAL 6 H -0.06 0.17 0.15 -0.55 8.24 7.95 1a4xA1 VAL 6 HA -0.08 0.15 0.86 -0.75 4.13 4.31 1a4xA1 VAL 6 HB -0.04 0.01 0.14 -0.04 2.12 2.20 1a4xA1 VAL 6 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.76 1a4xA1 VAL 6 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.84 1a4xA1 ILE 7 H -0.05 0.55 0.40 -0.55 8.25 8.60 1a4xA1 ILE 7 HA -0.03 0.22 0.95 -0.75 4.18 4.57 1a4xA1 ILE 7 HB -0.02 0.01 0.01 -0.04 1.89 1.85 1a4xA1 ILE 7 HG12 -0.05 -0.01 -0.15 -0.04 1.49 1.24 1a4xA1 ILE 7 HG13 -0.02 -0.05 -0.11 -0.04 1.21 0.99 1a4xA1 ILE 7 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.72 1a4xA1 ILE 7 HD13 -0.02 0.01 -0.19 -0.04 0.88 0.64 1a4xA1 LEU 8 H -0.02 0.28 0.30 -0.55 8.37 8.39 1a4xA1 LEU 8 HA -0.01 0.19 0.83 -0.75 4.35 4.61 1a4xA1 LEU 8 HB2 -0.00 -0.09 0.06 -0.04 1.64 1.57 1a4xA1 LEU 8 HB3 0.00 0.01 -0.07 -0.04 1.64 1.54 1a4xA1 LEU 8 HG 0.00 0.09 -0.02 -0.04 1.64 1.67 1a4xA1 LEU 8 HD13 -0.00 -0.01 -0.32 -0.04 0.93 0.56 1a4xA1 LEU 8 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 1a4xA1 ASP 9 H -0.00 0.09 0.16 -0.55 8.40 8.10 1a4xA1 ASP 9 HA -0.01 0.30 0.99 -0.75 4.63 5.16 1a4xA1 ASP 9 HB2 -0.01 -0.03 0.25 -0.04 2.71 2.88 1a4xA1 ASP 9 HB3 -0.01 0.13 0.05 -0.04 2.70 2.82 1a4xA1 GLU 10 H -0.00 0.24 0.23 -0.55 8.60 8.53 1a4xA1 GLU 10 HA -0.00 0.05 0.38 -0.75 4.29 3.97 1a4xA1 GLU 10 HB2 -0.00 0.07 0.25 -0.04 2.09 2.36 1a4xA1 GLU 10 HB3 -0.00 -0.01 0.19 -0.04 1.99 2.13 1a4xA1 GLU 10 HG2 -0.00 0.03 -0.17 -0.04 2.34 2.15 1a4xA1 GLU 10 HG3 -0.00 -0.04 0.09 -0.04 2.34 2.34 1a4xA1 GLN 11 H -0.00 0.09 -0.13 -0.55 8.47 7.88 1a4xA1 GLN 11 HA 0.00 0.13 0.40 -0.75 4.36 4.13 1a4xA1 GLN 11 HB2 0.00 0.05 0.09 -0.04 2.15 2.25 1a4xA1 GLN 11 HB3 0.00 -0.05 0.08 -0.04 2.02 2.01 1a4xA1 GLN 11 HG2 0.00 0.02 -0.23 -0.04 2.40 2.15 1a4xA1 GLN 11 HG3 0.00 0.02 0.01 -0.04 2.39 2.39 1a4xA1 GLN 11 HE21 -0.00 0.05 -0.00 -0.04 6.97 6.97 1a4xA1 GLN 11 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 1a4xA1 ALA 12 H 0.00 -0.01 -0.17 -0.55 8.40 7.68 1a4xA1 ALA 12 HA 0.01 0.10 0.44 -0.75 4.34 4.13 1a4xA1 ALA 12 HB3 0.00 0.03 0.16 -0.04 1.41 1.57 1a4xA1 ILE 13 H 0.01 0.56 -0.22 -0.55 8.25 8.04 1a4xA1 ILE 13 HA 0.01 0.03 0.29 -0.75 4.18 3.76 1a4xA1 ILE 13 HB 0.01 0.09 0.07 -0.04 1.89 2.01 1a4xA1 ILE 13 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.33 1a4xA1 ILE 13 HG13 0.01 0.04 -0.21 -0.04 1.21 1.01 1a4xA1 ILE 13 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1a4xA1 ILE 13 HD13 0.01 -0.03 -0.32 -0.04 0.88 0.50 1a4xA1 ARG 14 H 0.01 0.56 -0.07 -0.55 8.46 8.40 1a4xA1 ARG 14 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1a4xA1 ARG 14 HB2 0.01 0.00 0.13 -0.04 1.90 1.99 1a4xA1 ARG 14 HB3 0.01 0.00 0.21 -0.04 1.80 1.98 1a4xA1 ARG 14 HG2 0.01 0.03 -0.23 -0.04 1.67 1.44 1a4xA1 ARG 14 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1a4xA1 ARG 14 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 1a4xA1 ARG 14 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 1a4xA1 ARG 15 H 0.01 0.54 -0.11 -0.55 8.46 8.35 1a4xA1 ARG 15 HA 0.03 0.03 0.50 -0.75 4.34 4.14 1a4xA1 ARG 15 HB2 0.01 0.08 0.20 -0.04 1.90 2.16 1a4xA1 ARG 15 HB3 0.02 -0.00 0.04 -0.04 1.80 1.82 1a4xA1 ARG 15 HG2 0.01 -0.01 0.04 -0.04 1.67 1.68 1a4xA1 ARG 15 HG3 0.01 0.05 0.06 -0.04 1.67 1.75 1a4xA1 ARG 15 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1a4xA1 ARG 15 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 1a4xA1 ALA 16 H 0.02 0.55 -0.05 -0.55 8.40 8.37 1a4xA1 ALA 16 HA 0.03 0.09 0.44 -0.75 4.34 4.14 1a4xA1 ALA 16 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1a4xA1 LEU 17 H 0.02 0.54 -0.15 -0.55 8.37 8.23 1a4xA1 LEU 17 HA 0.01 -0.01 0.43 -0.75 4.35 4.03 1a4xA1 LEU 17 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 1a4xA1 LEU 17 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 1a4xA1 LEU 17 HG 0.02 0.18 0.06 -0.04 1.64 1.86 1a4xA1 LEU 17 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1a4xA1 LEU 17 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1a4xA1 THR 18 H 0.03 0.58 -0.11 -0.55 8.28 8.22 1a4xA1 THR 18 HA 0.02 0.01 0.40 -0.75 4.39 4.07 1a4xA1 THR 18 HB 0.07 0.11 0.20 -0.04 4.32 4.66 1a4xA1 THR 18 HG23 0.17 -0.01 -0.03 -0.04 1.22 1.31 1a4xA1 ARG 19 H 0.06 0.50 -0.24 -0.55 8.46 8.23 1a4xA1 ARG 19 HA 0.13 -0.01 0.33 -0.75 4.34 4.04 1a4xA1 ARG 19 HB2 0.05 0.00 0.14 -0.04 1.90 2.05 1a4xA1 ARG 19 HB3 0.06 0.00 0.20 -0.04 1.80 2.02 1a4xA1 ARG 19 HG2 0.07 -0.01 -0.03 -0.04 1.67 1.65 1a4xA1 ARG 19 HG3 0.06 -0.06 0.08 -0.04 1.67 1.71 1a4xA1 ARG 19 HD2 0.03 -0.03 0.03 -0.04 3.22 3.20 1a4xA1 ARG 19 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1a4xA1 ILE 20 H 0.04 0.50 -0.13 -0.55 8.25 8.11 1a4xA1 ILE 20 HA 0.08 0.01 0.34 -0.75 4.18 3.86 1a4xA1 ILE 20 HB -0.01 0.06 0.09 -0.04 1.89 1.99 1a4xA1 ILE 20 HG12 0.10 -0.08 -0.22 -0.04 1.49 1.24 1a4xA1 ILE 20 HG13 0.05 0.26 -0.02 -0.04 1.21 1.47 1a4xA1 ILE 20 HG23 -0.10 -0.03 -0.25 -0.04 0.93 0.51 1a4xA1 ILE 20 HD13 0.04 -0.05 -0.25 -0.04 0.88 0.58 1a4xA1 ALA 21 H -0.03 0.64 -0.11 -0.55 8.40 8.36 1a4xA1 ALA 21 HA -0.11 -0.00 0.36 -0.75 4.34 3.83 1a4xA1 ALA 21 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 1a4xA1 HIS 22 H -0.06 0.59 -0.13 -0.55 8.41 8.26 1a4xA1 HIS 22 HA 0.01 0.02 0.42 -0.75 4.63 4.32 1a4xA1 HIS 22 HB2 0.02 0.14 0.16 -0.04 3.26 3.54 1a4xA1 HIS 22 HB3 0.02 -0.05 -0.02 -0.04 3.20 3.11 1a4xA1 HIS 22 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 1a4xA1 HIS 22 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1a4xA1 GLU 23 H 0.12 0.60 -0.09 -0.55 8.60 8.68 1a4xA1 GLU 23 HA 0.12 -0.02 0.39 -0.75 4.29 4.03 1a4xA1 GLU 23 HB2 0.24 0.08 0.10 -0.04 2.09 2.47 1a4xA1 GLU 23 HB3 0.28 -0.04 0.02 -0.04 1.99 2.21 1a4xA1 GLU 23 HG2 0.10 -0.06 0.05 -0.04 2.34 2.38 1a4xA1 GLU 23 HG3 0.12 0.21 0.13 -0.04 2.34 2.76 1a4xA1 MET 24 H -0.04 0.59 -0.32 -0.55 8.47 8.16 1a4xA1 MET 24 HA -0.05 0.00 0.41 -0.75 4.52 4.13 1a4xA1 MET 24 HB2 -0.14 0.16 0.10 -0.04 2.15 2.22 1a4xA1 MET 24 HB3 -0.16 -0.05 -0.08 -0.04 2.03 1.70 1a4xA1 MET 24 HG2 -0.87 -0.09 -0.10 -0.04 2.63 1.53 1a4xA1 MET 24 HG3 -0.39 0.34 -0.05 -0.04 2.56 2.41 1a4xA1 MET 24 HE3 -0.34 -0.03 -0.18 -0.04 2.10 1.51 1a4xA1 ILE 25 H -0.03 0.54 -0.14 -0.55 8.25 8.07 1a4xA1 ILE 25 HA -0.01 -0.04 0.24 -0.75 4.18 3.62 1a4xA1 ILE 25 HB -0.01 0.12 0.20 -0.04 1.89 2.16 1a4xA1 ILE 25 HG12 -0.04 0.06 -0.07 -0.04 1.49 1.39 1a4xA1 ILE 25 HG13 -0.07 0.01 -0.03 -0.04 1.21 1.07 1a4xA1 ILE 25 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 1a4xA1 ILE 25 HD13 -0.14 -0.03 -0.09 -0.04 0.88 0.58 1a4xA1 GLU 26 H 0.06 0.67 -0.09 -0.55 8.60 8.70 1a4xA1 GLU 26 HA 0.04 0.01 0.38 -0.75 4.29 3.97 1a4xA1 GLU 26 HB2 0.08 0.05 0.10 -0.04 2.09 2.27 1a4xA1 GLU 26 HB3 0.05 -0.05 -0.00 -0.04 1.99 1.95 1a4xA1 GLU 26 HG2 0.06 -0.05 0.00 -0.04 2.34 2.31 1a4xA1 GLU 26 HG3 0.10 0.07 0.04 -0.04 2.34 2.51 1a4xA1 ARG 27 H 0.09 0.50 -0.23 -0.55 8.46 8.26 1a4xA1 ARG 27 HA 0.05 0.14 0.85 -0.75 4.34 4.62 1a4xA1 ARG 27 HB2 0.18 0.00 0.04 -0.04 1.90 2.08 1a4xA1 ARG 27 HB3 0.07 0.00 0.11 -0.04 1.80 1.94 1a4xA1 ARG 27 HG2 0.05 0.00 -0.05 -0.04 1.67 1.63 1a4xA1 ARG 27 HG3 0.12 0.15 0.07 -0.04 1.67 1.96 1a4xA1 ARG 27 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1a4xA1 ARG 27 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 1a4xA1 ASN 28 H 0.05 0.32 -0.35 -0.55 8.53 8.00 1a4xA1 ASN 28 HA 0.04 0.22 0.90 -0.75 4.76 5.16 1a4xA1 ASN 28 HB2 0.01 0.08 0.07 -0.04 2.88 3.01 1a4xA1 ASN 28 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 1a4xA1 ASN 28 HD21 0.22 -0.08 -0.13 -0.04 7.03 7.00 1a4xA1 ASN 28 HD22 0.05 0.37 0.08 -0.04 7.74 8.20 1a4xA1 LYS 29 H 0.02 0.20 -0.24 -0.55 8.42 7.86 1a4xA1 LYS 29 HA 0.02 0.05 0.35 -0.75 4.32 3.98 1a4xA1 LYS 29 HB2 0.01 0.10 -0.05 -0.04 1.87 1.89 1a4xA1 LYS 29 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1a4xA1 LYS 29 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 1a4xA1 LYS 29 HG3 0.02 -0.04 -0.16 -0.04 1.46 1.23 1a4xA1 LYS 29 HD2 0.01 0.05 -0.10 -0.04 1.69 1.61 1a4xA1 LYS 29 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1a4xA1 LYS 29 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1a4xA1 LYS 29 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1a4xA1 GLY 30 H 0.01 0.63 0.01 -0.55 8.43 8.54 1a4xA1 GLY 30 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 1a4xA1 GLY 30 HA3 0.00 0.06 0.42 -0.51 4.01 3.98 1a4xA1 MET 31 H 0.00 0.48 -0.47 -0.55 8.47 7.93 1a4xA1 MET 31 HA -0.01 0.05 0.18 -0.75 4.52 3.98 1a4xA1 MET 31 HB2 -0.03 0.27 0.02 -0.04 2.15 2.37 1a4xA1 MET 31 HB3 -0.03 -0.05 0.15 -0.04 2.03 2.06 1a4xA1 MET 31 HG2 -0.04 -0.03 -0.53 -0.04 2.63 2.00 1a4xA1 MET 31 HG3 -0.06 -0.05 -0.20 -0.04 2.56 2.21 1a4xA1 MET 31 HE3 -0.06 -0.00 -0.19 -0.04 2.10 1.80 1a4xA1 ASN 32 H -0.00 0.33 -0.26 -0.55 8.53 8.05 1a4xA1 ASN 32 HA -0.00 0.02 0.39 -0.75 4.76 4.41 1a4xA1 ASN 32 HB2 0.00 0.05 0.15 -0.04 2.88 3.04 1a4xA1 ASN 32 HB3 -0.00 -0.06 0.02 -0.04 2.79 2.71 1a4xA1 ASN 32 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1a4xA1 ASN 32 HD22 0.00 -0.06 0.03 -0.04 7.74 7.67 1a4xA1 ASN 33 H -0.00 0.13 0.23 -0.55 8.53 8.34 1a4xA1 ASN 33 HA -0.00 -0.03 0.33 -0.75 4.76 4.31 1a4xA1 ASN 33 HB2 0.00 0.28 0.04 -0.04 2.88 3.16 1a4xA1 ASN 33 HB3 0.00 -0.06 0.23 -0.04 2.79 2.92 1a4xA1 ASN 33 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.88 1a4xA1 ASN 33 HD22 0.00 0.11 -0.26 -0.04 7.74 7.55 1a4xA1 CYS 34 H -0.01 0.48 -0.24 -0.55 8.50 8.18 1a4xA1 CYS 34 HA -0.00 0.27 0.96 -0.75 4.58 5.05 1a4xA1 CYS 34 HB2 -0.02 0.02 -0.05 -0.04 2.97 2.89 1a4xA1 CYS 34 HB3 -0.01 -0.06 -0.17 -0.04 2.97 2.68 1a4xA1 ILE 35 H -0.01 0.66 0.28 -0.55 8.25 8.63 1a4xA1 ILE 35 HA -0.01 0.24 0.90 -0.75 4.18 4.55 1a4xA1 ILE 35 HB -0.01 -0.04 0.05 -0.04 1.89 1.85 1a4xA1 ILE 35 HG12 -0.01 -0.03 -0.22 -0.04 1.49 1.19 1a4xA1 ILE 35 HG13 -0.01 0.02 -0.39 -0.04 1.21 0.80 1a4xA1 ILE 35 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.56 1a4xA1 ILE 35 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 1a4xA1 LEU 36 H -0.02 0.61 0.29 -0.55 8.37 8.70 1a4xA1 LEU 36 HA -0.03 0.20 0.84 -0.75 4.35 4.61 1a4xA1 LEU 36 HB2 -0.03 0.03 0.16 -0.04 1.64 1.77 1a4xA1 LEU 36 HB3 -0.03 -0.09 0.02 -0.04 1.64 1.49 1a4xA1 LEU 36 HG -0.04 0.09 -0.09 -0.04 1.64 1.55 1a4xA1 LEU 36 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1a4xA1 LEU 36 HD23 -0.08 -0.00 -0.16 -0.04 0.89 0.61 1a4xA1 VAL 37 H -0.01 0.75 0.29 -0.55 8.24 8.72 1a4xA1 VAL 37 HA -0.02 0.17 0.88 -0.75 4.13 4.40 1a4xA1 VAL 37 HB -0.01 -0.04 -0.01 -0.04 2.12 2.03 1a4xA1 VAL 37 HG13 -0.01 -0.01 -0.36 -0.04 0.97 0.54 1a4xA1 VAL 37 HG23 -0.01 0.01 -0.32 -0.04 0.95 0.59 1a4xA1 GLY 38 H -0.03 0.57 0.25 -0.55 8.43 8.68 1a4xA1 GLY 38 HA2 -0.01 0.12 0.62 -0.51 4.01 4.23 1a4xA1 GLY 38 HA3 -0.03 -0.00 0.13 -0.51 4.01 3.60 1a4xA1 ILE 39 H -0.00 0.58 0.36 -0.55 8.25 8.64 1a4xA1 ILE 39 HA -0.01 0.35 1.03 -0.75 4.18 4.79 1a4xA1 ILE 39 HB 0.01 -0.06 -0.02 -0.04 1.89 1.77 1a4xA1 ILE 39 HG12 0.01 0.11 -0.09 -0.04 1.49 1.49 1a4xA1 ILE 39 HG13 0.02 -0.14 0.05 -0.04 1.21 1.10 1a4xA1 ILE 39 HG23 0.00 0.03 -0.15 -0.04 0.93 0.77 1a4xA1 ILE 39 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.66 1a4xA1 LYS 40 H -0.01 0.28 0.26 -0.55 8.42 8.40 1a4xA1 LYS 40 HA 0.01 0.24 0.49 -0.75 4.32 4.30 1a4xA1 LYS 40 HB2 0.02 0.17 0.56 -0.04 1.87 2.58 1a4xA1 LYS 40 HB3 0.03 -0.08 0.26 -0.04 1.79 1.96 1a4xA1 LYS 40 HG2 0.03 0.11 -0.03 -0.04 1.46 1.53 1a4xA1 LYS 40 HG3 0.03 -0.01 -0.29 -0.04 1.46 1.15 1a4xA1 LYS 40 HD2 0.05 -0.11 0.12 -0.04 1.69 1.71 1a4xA1 LYS 40 HD3 0.06 0.03 0.09 -0.04 1.68 1.82 1a4xA1 LYS 40 HE2 0.06 -0.05 0.02 -0.04 2.99 2.99 1a4xA1 LYS 40 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 1a4xA1 THR 41 H 0.01 0.20 0.20 -0.55 8.28 8.14 1a4xA1 THR 41 HA -0.09 0.15 0.40 -0.75 4.39 4.10 1a4xA1 THR 41 HB 0.06 -0.08 0.18 -0.04 4.32 4.43 1a4xA1 THR 41 HG23 0.13 0.03 -0.09 -0.04 1.22 1.25 1a4xA1 ARG 42 H 0.06 0.12 -0.01 -0.55 8.46 8.08 1a4xA1 ARG 42 HA 0.26 0.11 0.50 -0.75 4.34 4.46 1a4xA1 ARG 42 HB2 0.08 -0.01 0.09 -0.04 1.90 2.02 1a4xA1 ARG 42 HB3 0.10 0.01 0.04 -0.04 1.80 1.92 1a4xA1 ARG 42 HG2 0.16 -0.00 -0.04 -0.04 1.67 1.75 1a4xA1 ARG 42 HG3 0.13 -0.04 -0.00 -0.04 1.67 1.72 1a4xA1 ARG 42 HD2 0.07 0.00 0.02 -0.04 3.22 3.26 1a4xA1 ARG 42 HD3 0.06 -0.10 -0.27 -0.04 3.22 2.87 1a4xA1 GLY 43 H 0.02 0.16 -0.42 -0.55 8.43 7.64 1a4xA1 GLY 43 HA2 0.03 -0.03 0.22 -0.51 4.01 3.72 1a4xA1 GLY 43 HA3 0.01 0.41 0.42 -0.51 4.01 4.35 1a4xA1 ILE 44 H -0.07 0.47 -0.32 -0.55 8.25 7.78 1a4xA1 ILE 44 HA -0.07 0.03 0.50 -0.75 4.18 3.89 1a4xA1 ILE 44 HB -0.31 0.17 0.11 -0.04 1.89 1.82 1a4xA1 ILE 44 HG12 -0.08 0.02 -0.02 -0.04 1.49 1.37 1a4xA1 ILE 44 HG13 -0.08 -0.03 -0.28 -0.04 1.21 0.78 1a4xA1 ILE 44 HG23 -0.21 0.01 -0.14 -0.04 0.93 0.56 1a4xA1 ILE 44 HD13 -0.10 -0.01 -0.23 -0.04 0.88 0.50 1a4xA1 TYR 45 H -0.08 0.26 -0.22 -0.55 8.29 7.70 1a4xA1 TYR 45 HA -0.00 0.11 0.40 -0.75 4.56 4.31 1a4xA1 TYR 45 HB2 0.01 0.01 0.11 -0.04 3.06 3.14 1a4xA1 TYR 45 HB3 0.00 -0.05 -0.04 -0.04 2.98 2.85 1a4xA1 TYR 45 HD2 0.00 -0.06 -0.09 -0.04 7.15 6.97 1a4xA1 TYR 45 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 1a4xA1 LEU 46 H 0.10 0.56 -0.13 -0.55 8.37 8.35 1a4xA1 LEU 46 HA 0.05 0.00 0.43 -0.75 4.35 4.08 1a4xA1 LEU 46 HB2 0.03 0.10 0.03 -0.04 1.64 1.77 1a4xA1 LEU 46 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.56 1a4xA1 LEU 46 HG 0.07 0.20 0.05 -0.04 1.64 1.93 1a4xA1 LEU 46 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.76 1a4xA1 LEU 46 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1a4xA1 ALA 47 H 0.01 0.58 -0.26 -0.55 8.40 8.19 1a4xA1 ALA 47 HA -0.01 0.00 0.33 -0.75 4.34 3.91 1a4xA1 ALA 47 HB3 -0.02 0.05 0.02 -0.04 1.41 1.43 1a4xA1 LYS 48 H 0.03 0.39 -0.30 -0.55 8.42 7.98 1a4xA1 LYS 48 HA 0.01 0.06 0.49 -0.75 4.32 4.13 1a4xA1 LYS 48 HB2 0.10 0.09 0.18 -0.04 1.87 2.20 1a4xA1 LYS 48 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 1a4xA1 LYS 48 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1a4xA1 LYS 48 HG3 -0.00 0.11 0.04 -0.04 1.46 1.57 1a4xA1 LYS 48 HD2 0.05 -0.05 -0.11 -0.04 1.69 1.55 1a4xA1 LYS 48 HD3 0.10 -0.03 -0.02 -0.04 1.68 1.70 1a4xA1 LYS 48 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1a4xA1 LYS 48 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.85 1a4xA1 ARG 49 H 0.04 0.51 -0.09 -0.55 8.46 8.37 1a4xA1 ARG 49 HA 0.01 0.03 0.47 -0.75 4.34 4.10 1a4xA1 ARG 49 HB2 0.02 0.06 0.19 -0.04 1.90 2.14 1a4xA1 ARG 49 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 1a4xA1 ARG 49 HG2 0.02 -0.01 0.02 -0.04 1.67 1.65 1a4xA1 ARG 49 HG3 0.05 0.15 0.02 -0.04 1.67 1.85 1a4xA1 ARG 49 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1a4xA1 ARG 49 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1a4xA1 LEU 50 H -0.00 0.71 -0.10 -0.55 8.37 8.43 1a4xA1 LEU 50 HA -0.03 -0.01 0.38 -0.75 4.35 3.93 1a4xA1 LEU 50 HB2 -0.04 0.09 0.06 -0.04 1.64 1.71 1a4xA1 LEU 50 HB3 -0.07 -0.00 -0.09 -0.04 1.64 1.44 1a4xA1 LEU 50 HG -0.02 0.04 -0.01 -0.04 1.64 1.62 1a4xA1 LEU 50 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1a4xA1 LEU 50 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.74 1a4xA1 ALA 51 H -0.02 0.64 -0.14 -0.55 8.40 8.34 1a4xA1 ALA 51 HA -0.03 0.04 0.48 -0.75 4.34 4.07 1a4xA1 ALA 51 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 1a4xA1 GLU 52 H -0.01 0.48 -0.29 -0.55 8.60 8.23 1a4xA1 GLU 52 HA -0.01 0.01 0.39 -0.75 4.29 3.93 1a4xA1 GLU 52 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 1a4xA1 GLU 52 HB3 -0.00 0.11 0.19 -0.04 1.99 2.25 1a4xA1 GLU 52 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.18 1a4xA1 GLU 52 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1a4xA1 ARG 53 H -0.02 0.57 -0.03 -0.55 8.46 8.41 1a4xA1 ARG 53 HA -0.03 0.00 0.38 -0.75 4.34 3.94 1a4xA1 ARG 53 HB2 -0.05 0.07 0.17 -0.04 1.90 2.05 1a4xA1 ARG 53 HB3 -0.07 -0.02 -0.06 -0.04 1.80 1.61 1a4xA1 ARG 53 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.59 1a4xA1 ARG 53 HG3 -0.02 0.03 0.01 -0.04 1.67 1.66 1a4xA1 ARG 53 HD2 -0.02 -0.02 -0.20 -0.04 3.22 2.94 1a4xA1 ARG 53 HD3 -0.03 0.01 -0.17 -0.04 3.22 3.00 1a4xA1 ILE 54 H -0.05 0.66 -0.14 -0.55 8.25 8.16 1a4xA1 ILE 54 HA -0.09 -0.00 0.38 -0.75 4.18 3.71 1a4xA1 ILE 54 HB -0.05 0.08 0.12 -0.04 1.89 2.00 1a4xA1 ILE 54 HG12 -0.10 -0.01 0.01 -0.04 1.49 1.35 1a4xA1 ILE 54 HG13 -0.08 0.09 0.10 -0.04 1.21 1.27 1a4xA1 ILE 54 HG23 -0.05 0.00 -0.10 -0.04 0.93 0.74 1a4xA1 ILE 54 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.60 1a4xA1 GLU 55 H -0.03 0.49 -0.22 -0.55 8.60 8.30 1a4xA1 GLU 55 HA -0.02 0.21 0.53 -0.75 4.29 4.26 1a4xA1 GLU 55 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 1a4xA1 GLU 55 HB3 -0.01 0.07 0.18 -0.04 1.99 2.18 1a4xA1 GLU 55 HG2 -0.01 -0.02 -0.30 -0.04 2.34 1.97 1a4xA1 GLU 55 HG3 -0.01 -0.05 -0.41 -0.04 2.34 1.84 1a4xA1 GLN 56 H -0.02 0.64 -0.04 -0.55 8.47 8.50 1a4xA1 GLN 56 HA -0.01 0.02 0.37 -0.75 4.36 3.99 1a4xA1 GLN 56 HB2 -0.00 -0.07 0.13 -0.04 2.15 2.16 1a4xA1 GLN 56 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.07 1a4xA1 GLN 56 HG2 -0.02 0.18 0.17 -0.04 2.40 2.69 1a4xA1 GLN 56 HG3 -0.01 -0.01 -0.15 -0.04 2.39 2.18 1a4xA1 GLN 56 HE21 -0.00 -0.08 -0.03 -0.04 6.97 6.82 1a4xA1 GLN 56 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 1a4xA1 ILE 57 H -0.03 0.16 -0.78 -0.55 8.25 7.05 1a4xA1 ILE 57 HA -0.00 0.11 0.84 -0.75 4.18 4.38 1a4xA1 ILE 57 HB -0.07 0.08 0.13 -0.04 1.89 1.99 1a4xA1 ILE 57 HG12 -0.01 -0.06 -0.05 -0.04 1.49 1.34 1a4xA1 ILE 57 HG13 -0.06 0.22 -0.06 -0.04 1.21 1.28 1a4xA1 ILE 57 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.79 1a4xA1 ILE 57 HD13 -0.28 -0.05 -0.10 -0.04 0.88 0.41 1a4xA1 GLU 58 H -0.02 0.68 0.20 -0.55 8.60 8.91 1a4xA1 GLU 58 HA -0.00 0.07 0.63 -0.75 4.29 4.23 1a4xA1 GLU 58 HB2 -0.02 0.13 0.17 -0.04 2.09 2.33 1a4xA1 GLU 58 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 1a4xA1 GLU 58 HG2 -0.03 -0.03 0.09 -0.04 2.34 2.33 1a4xA1 GLU 58 HG3 -0.02 0.29 0.11 -0.04 2.34 2.67 1a4xA1 GLY 59 H -0.01 0.73 0.04 -0.55 8.43 8.65 1a4xA1 GLY 59 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.76 1a4xA1 GLY 59 HA3 -0.00 0.00 0.32 -0.51 4.01 3.82 1a4xA1 ASN 60 H -0.01 0.16 -0.28 -0.55 8.53 7.86 1a4xA1 ASN 60 HA -0.01 0.14 0.81 -0.75 4.76 4.95 1a4xA1 ASN 60 HB2 -0.01 -0.01 -0.04 -0.04 2.88 2.79 1a4xA1 ASN 60 HB3 -0.01 0.03 -0.02 -0.04 2.79 2.76 1a4xA1 ASN 60 HD21 -0.00 -0.08 -0.04 -0.04 7.03 6.87 1a4xA1 ASN 60 HD22 -0.01 0.09 -0.11 -0.04 7.74 7.67 1a4xA1 PRO 61 HA -0.01 0.05 0.49 -0.51 4.44 4.46 1a4xA1 PRO 61 HB2 -0.01 -0.00 -0.07 -0.04 2.28 2.16 1a4xA1 PRO 61 HB3 -0.01 0.00 0.04 -0.04 2.02 2.02 1a4xA1 PRO 61 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 1a4xA1 PRO 61 HG3 -0.00 0.03 -0.01 -0.04 2.03 2.01 1a4xA1 PRO 61 HD2 -0.01 0.08 0.17 -0.04 3.68 3.89 1a4xA1 PRO 61 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 1a4xA1 VAL 62 H -0.01 0.16 0.17 -0.55 8.24 8.01 1a4xA1 VAL 62 HA -0.02 0.22 0.92 -0.75 4.13 4.50 1a4xA1 VAL 62 HB -0.02 -0.12 0.17 -0.04 2.12 2.10 1a4xA1 VAL 62 HG13 -0.03 0.06 -0.04 -0.04 0.97 0.91 1a4xA1 VAL 62 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.82 1a4xA1 THR 63 H -0.01 0.23 0.13 -0.55 8.28 8.08 1a4xA1 THR 63 HA -0.01 0.04 0.53 -0.75 4.39 4.19 1a4xA1 THR 63 HB -0.01 0.00 0.04 -0.04 4.32 4.31 1a4xA1 THR 63 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.97 1a4xA1 VAL 64 H -0.01 0.17 0.25 -0.55 8.24 8.10 1a4xA1 VAL 64 HA -0.02 0.31 1.02 -0.75 4.13 4.69 1a4xA1 VAL 64 HB -0.01 -0.04 0.13 -0.04 2.12 2.15 1a4xA1 VAL 64 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1a4xA1 VAL 64 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.80 1a4xA1 GLY 65 H -0.02 0.60 0.48 -0.55 8.43 8.94 1a4xA1 GLY 65 HA2 -0.02 0.31 1.08 -0.51 4.01 4.87 1a4xA1 GLY 65 HA3 -0.02 -0.06 0.40 -0.51 4.01 3.82 1a4xA1 GLU 66 H -0.02 0.36 0.18 -0.55 8.60 8.57 1a4xA1 GLU 66 HA -0.03 0.21 0.91 -0.75 4.29 4.62 1a4xA1 GLU 66 HB2 -0.05 -0.05 -0.12 -0.04 2.09 1.83 1a4xA1 GLU 66 HB3 -0.06 0.04 -0.17 -0.04 1.99 1.76 1a4xA1 GLU 66 HG2 -0.03 0.09 -0.11 -0.04 2.34 2.25 1a4xA1 GLU 66 HG3 -0.03 -0.03 -0.11 -0.04 2.34 2.12 1a4xA1 ILE 67 H -0.03 0.64 0.24 -0.55 8.25 8.55 1a4xA1 ILE 67 HA -0.01 0.25 0.91 -0.75 4.18 4.57 1a4xA1 ILE 67 HB -0.01 -0.07 0.17 -0.04 1.89 1.94 1a4xA1 ILE 67 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 1a4xA1 ILE 67 HG13 -0.01 -0.06 -0.43 -0.04 1.21 0.67 1a4xA1 ILE 67 HG23 -0.00 -0.00 -0.13 -0.04 0.93 0.75 1a4xA1 ILE 67 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 1a4xA1 ASP 68 H -0.01 0.47 0.07 -0.55 8.40 8.38 1a4xA1 ASP 68 HA -0.02 0.02 1.05 -0.75 4.63 4.93 1a4xA1 ASP 68 HB2 -0.03 0.03 -0.03 -0.04 2.71 2.65 1a4xA1 ASP 68 HB3 -0.01 0.03 0.13 -0.04 2.70 2.80 1a4xA1 ILE 69 H -0.00 0.11 0.18 -0.55 8.25 7.99 1a4xA1 ILE 69 HA 0.01 0.29 0.81 -0.75 4.18 4.54 1a4xA1 ILE 69 HB 0.02 -0.11 -0.16 -0.04 1.89 1.60 1a4xA1 ILE 69 HG12 0.01 0.03 -0.26 -0.04 1.49 1.23 1a4xA1 ILE 69 HG13 0.00 -0.04 -0.32 -0.04 1.21 0.81 1a4xA1 ILE 69 HG23 0.02 0.05 -0.32 -0.04 0.93 0.64 1a4xA1 ILE 69 HD13 0.01 0.00 -0.16 -0.04 0.88 0.70 1a4xA1 THR 70 H 0.02 0.30 0.13 -0.55 8.28 8.18 1a4xA1 THR 70 HA 0.02 0.05 0.80 -0.75 4.39 4.50 1a4xA1 THR 70 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1a4xA1 THR 70 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1a4xA1 LEU 71 H 0.03 0.09 0.15 -0.55 8.37 8.10 1a4xA1 LEU 71 HA 0.08 -0.06 0.47 -0.75 4.35 4.08 1a4xA1 LEU 71 HB2 0.06 -0.08 0.17 -0.04 1.64 1.75 1a4xA1 LEU 71 HB3 0.05 0.04 0.13 -0.04 1.64 1.81 1a4xA1 LEU 71 HG 0.11 0.26 -0.23 -0.04 1.64 1.74 1a4xA1 LEU 71 HD13 0.14 -0.06 0.12 -0.04 0.93 1.09 1a4xA1 LEU 71 HD23 0.08 0.01 0.03 -0.04 0.89 0.97 1a4xA1 TYR 72 H 0.18 -0.06 0.15 -0.55 8.29 8.02 1a4xA1 TYR 72 HA -0.00 0.10 0.36 -0.75 4.56 4.27 1a4xA1 TYR 72 HB2 -0.02 -0.08 0.11 -0.04 3.06 3.04 1a4xA1 TYR 72 HB3 -0.02 -0.10 0.20 -0.04 2.98 3.02 1a4xA1 TYR 72 HD2 -0.06 -0.02 0.03 -0.04 7.15 7.07 1a4xA1 TYR 72 HE2 -0.06 0.10 0.01 -0.04 6.85 6.86 1a4xA1 ARG 73 H -0.29 0.18 0.37 -0.55 8.46 8.16 1a4xA1 ARG 73 HA -0.22 0.07 0.45 -0.75 4.34 3.89 1a4xA1 ARG 73 HB2 -0.32 0.00 -0.16 -0.04 1.90 1.38 1a4xA1 ARG 73 HB3 -0.19 0.00 0.06 -0.04 1.80 1.63 1a4xA1 ARG 73 HG2 -0.42 0.00 -0.29 -0.04 1.67 0.91 1a4xA1 ARG 73 HG3 -1.49 0.00 -0.20 -0.04 1.67 -0.05 1a4xA1 ARG 73 HD2 -0.23 -0.00 -0.07 -0.04 3.22 2.88 1a4xA1 ARG 73 HD3 -0.17 0.02 -0.05 -0.04 3.22 2.98 1a4xA1 GLU 84 HA 0.33 -0.11 0.23 -0.75 4.29 3.99 1a4xA1 GLU 84 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.09 1a4xA1 GLU 84 HB3 0.06 0.07 -0.07 -0.04 1.99 2.02 1a4xA1 GLU 84 HG2 0.09 -0.01 0.04 -0.04 2.34 2.42 1a4xA1 GLU 84 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 1a4xA1 PRO 85 HA 0.06 0.04 0.36 -0.51 4.44 4.39 1a4xA1 PRO 85 HB2 0.05 -0.02 0.09 -0.04 2.28 2.37 1a4xA1 PRO 85 HB3 0.07 0.27 0.04 -0.04 2.02 2.35 1a4xA1 PRO 85 HG2 0.10 -0.16 -0.28 -0.04 2.03 1.65 1a4xA1 PRO 85 HG3 0.24 -0.06 -0.01 -0.04 2.03 2.16 1a4xA1 PRO 85 HD2 0.08 0.18 0.13 -0.04 3.68 4.04 1a4xA1 PRO 85 HD3 0.39 0.07 0.15 -0.04 3.65 4.23 1a4xA1 LEU 86 H 0.02 0.11 0.20 -0.55 8.37 8.16 1a4xA1 LEU 86 HA 0.02 0.15 0.75 -0.75 4.35 4.51 1a4xA1 VAL 87 H 0.01 0.20 0.15 -0.55 8.24 8.04 1a4xA1 VAL 87 HA 0.01 0.02 0.64 -0.75 4.13 4.04 1a4xA1 VAL 87 HB 0.00 0.05 0.09 -0.04 2.12 2.22 1a4xA1 VAL 87 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 1a4xA1 VAL 87 HG23 0.01 0.02 -0.07 -0.04 0.95 0.86 1a4xA1 LYS 88 H 0.00 0.37 0.34 -0.55 8.42 8.57 1a4xA1 LYS 88 HA 0.00 0.12 0.69 -0.75 4.32 4.38 1a4xA1 LYS 88 HB2 -0.00 0.07 0.11 -0.04 1.87 2.01 1a4xA1 LYS 88 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.82 1a4xA1 LYS 88 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1a4xA1 LYS 88 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 1a4xA1 LYS 88 HD2 -0.00 0.04 -0.05 -0.04 1.69 1.64 1a4xA1 LYS 88 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1a4xA1 LYS 88 HE2 0.00 0.02 -0.03 -0.04 2.99 2.93 1a4xA1 LYS 88 HE3 0.00 -0.07 -0.11 -0.04 2.99 2.77 1a4xA1 GLY 89 H -0.00 0.08 0.13 -0.55 8.43 8.08 1a4xA1 GLY 89 HA2 -0.00 0.04 0.21 -0.51 4.01 3.75 1a4xA1 GLY 89 HA3 -0.00 0.21 0.71 -0.51 4.01 4.41 1a4xA1 ALA 90 H -0.01 0.17 0.14 -0.55 8.40 8.16 1a4xA1 ALA 90 HA -0.01 0.22 1.03 -0.75 4.34 4.83 1a4xA1 ALA 90 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1a4xA1 ASP 91 H -0.01 0.18 -0.01 -0.55 8.40 8.02 1a4xA1 ASP 91 HA -0.01 0.07 0.42 -0.75 4.63 4.35 1a4xA1 ASP 91 HB2 -0.01 0.24 0.00 -0.04 2.71 2.90 1a4xA1 ASP 91 HB3 -0.02 -0.08 0.01 -0.04 2.70 2.57 1a4xA1 ILE 92 H -0.01 0.25 0.11 -0.55 8.25 8.05 1a4xA1 ILE 92 HA -0.01 0.21 0.99 -0.75 4.18 4.62 1a4xA1 ILE 92 HB -0.01 0.07 0.20 -0.04 1.89 2.11 1a4xA1 ILE 92 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 1a4xA1 ILE 92 HG13 -0.01 -0.26 -0.19 -0.04 1.21 0.71 1a4xA1 ILE 92 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1a4xA1 ILE 92 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.80 1a4xA1 PRO 93 HA -0.01 0.05 0.33 -0.51 4.44 4.30 1a4xA1 PRO 93 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 1a4xA1 PRO 93 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 1a4xA1 PRO 93 HG2 -0.01 -0.03 -0.02 -0.04 2.03 1.94 1a4xA1 PRO 93 HG3 -0.01 0.07 0.12 -0.04 2.03 2.18 1a4xA1 PRO 93 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 1a4xA1 PRO 93 HD3 -0.01 0.13 0.10 -0.04 3.65 3.83 1a4xA1 VAL 94 H -0.01 0.10 -0.62 -0.55 8.24 7.16 1a4xA1 VAL 94 HA -0.00 0.20 0.83 -0.75 4.13 4.40 1a4xA1 VAL 94 HB -0.00 0.06 0.01 -0.04 2.12 2.14 1a4xA1 VAL 94 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.72 1a4xA1 VAL 94 HG23 -0.01 -0.02 -0.30 -0.04 0.95 0.58 1a4xA1 ASP 95 H -0.00 0.17 0.10 -0.55 8.40 8.12 1a4xA1 ASP 95 HA -0.00 0.11 0.66 -0.75 4.63 4.64 1a4xA1 ASP 95 HB2 -0.00 0.04 0.11 -0.04 2.71 2.82 1a4xA1 ASP 95 HB3 -0.00 0.03 0.19 -0.04 2.70 2.88 1a4xA1 ILE 96 H -0.00 0.19 0.07 -0.55 8.25 7.95 1a4xA1 ILE 96 HA -0.00 0.24 0.54 -0.75 4.18 4.20 1a4xA1 ILE 96 HB -0.00 0.02 0.02 -0.04 1.89 1.89 1a4xA1 ILE 96 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.43 1a4xA1 ILE 96 HG13 -0.00 -0.09 -0.33 -0.04 1.21 0.75 1a4xA1 ILE 96 HG23 -0.00 0.04 -0.15 -0.04 0.93 0.77 1a4xA1 ILE 96 HD13 -0.00 0.03 -0.05 -0.04 0.88 0.81 1a4xA1 THR 97 H -0.00 0.04 -0.36 -0.55 8.28 7.41 1a4xA1 THR 97 HA 0.00 0.04 0.20 -0.75 4.39 3.87 1a4xA1 THR 97 HB -0.00 0.02 0.05 -0.04 4.32 4.36 1a4xA1 THR 97 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1a4xA1 ASP 98 H 0.00 0.65 0.36 -0.55 8.40 8.86 1a4xA1 ASP 98 HA 0.00 -0.00 0.36 -0.75 4.63 4.23 1a4xA1 ASP 98 HB2 0.00 0.21 -0.24 -0.04 2.71 2.63 1a4xA1 ASP 98 HB3 0.00 -0.02 0.26 -0.04 2.70 2.90 1a4xA1 GLN 99 H 0.00 0.39 -0.05 -0.55 8.47 8.27 1a4xA1 GLN 99 HA 0.00 0.23 0.92 -0.75 4.36 4.76 1a4xA1 GLN 99 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.05 1a4xA1 GLN 99 HB3 -0.00 0.14 0.03 -0.04 2.02 2.15 1a4xA1 GLN 99 HG2 0.00 0.12 -0.54 -0.04 2.40 1.93 1a4xA1 GLN 99 HG3 -0.00 0.01 -0.11 -0.04 2.39 2.25 1a4xA1 GLN 99 HE21 -0.00 -0.08 0.03 -0.04 6.97 6.88 1a4xA1 GLN 99 HE22 -0.00 -0.05 -0.06 -0.04 7.69 7.53 1a4xA1 LYS 100 H 0.00 0.35 0.23 -0.55 8.42 8.45 1a4xA1 LYS 100 HA 0.01 0.03 0.75 -0.75 4.32 4.35 1a4xA1 LYS 100 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 1a4xA1 LYS 100 HB3 0.02 0.00 -0.05 -0.04 1.79 1.72 1a4xA1 LYS 100 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.34 1a4xA1 LYS 100 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1a4xA1 LYS 100 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 1a4xA1 LYS 100 HD3 0.01 0.08 -0.06 -0.04 1.68 1.66 1a4xA1 LYS 100 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.86 1a4xA1 LYS 100 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 1a4xA1 VAL 101 H 0.01 0.67 0.37 -0.55 8.24 8.74 1a4xA1 VAL 101 HA 0.00 0.26 1.01 -0.75 4.13 4.65 1a4xA1 VAL 101 HB 0.01 0.05 0.18 -0.04 2.12 2.32 1a4xA1 VAL 101 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 1a4xA1 VAL 101 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 1a4xA1 ILE 102 H -0.00 0.79 0.29 -0.55 8.25 8.78 1a4xA1 ILE 102 HA 0.04 0.05 0.81 -0.75 4.18 4.32 1a4xA1 ILE 102 HB -0.05 -0.03 0.01 -0.04 1.89 1.78 1a4xA1 ILE 102 HG12 0.05 0.04 -0.26 -0.04 1.49 1.28 1a4xA1 ILE 102 HG13 -0.01 0.04 -0.39 -0.04 1.21 0.82 1a4xA1 ILE 102 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.60 1a4xA1 ILE 102 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.57 1a4xA1 LEU 103 H 0.03 0.64 0.24 -0.55 8.37 8.74 1a4xA1 LEU 103 HA 0.00 0.33 0.81 -0.75 4.35 4.73 1a4xA1 LEU 103 HB2 0.03 0.01 0.19 -0.04 1.64 1.82 1a4xA1 LEU 103 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.50 1a4xA1 LEU 103 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1a4xA1 LEU 103 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1a4xA1 LEU 103 HD23 0.00 0.02 -0.10 -0.04 0.89 0.78 1a4xA1 VAL 104 H 0.00 0.57 0.29 -0.55 8.24 8.55 1a4xA1 VAL 104 HA 0.01 0.31 0.95 -0.75 4.13 4.65 1a4xA1 VAL 104 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 1a4xA1 VAL 104 HG13 0.00 -0.04 -0.23 -0.04 0.97 0.66 1a4xA1 VAL 104 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.67 1a4xA1 ASP 105 H 0.03 0.71 0.39 -0.55 8.40 8.98 1a4xA1 ASP 105 HA 0.03 0.17 0.87 -0.75 4.63 4.94 1a4xA1 ASP 105 HB2 0.03 0.05 -0.14 -0.04 2.71 2.61 1a4xA1 ASP 105 HB3 0.04 -0.00 -0.10 -0.04 2.70 2.60 1a4xA1 ASP 106 H 0.04 0.13 0.17 -0.55 8.40 8.19 1a4xA1 ASP 106 HA 0.04 0.13 0.66 -0.75 4.63 4.72 1a4xA1 ASP 106 HB2 0.05 0.04 0.04 -0.04 2.71 2.80 1a4xA1 ASP 106 HB3 0.05 -0.02 -0.11 -0.04 2.70 2.58 1a4xA1 VAL 107 H 0.06 0.12 0.09 -0.55 8.24 7.96 1a4xA1 VAL 107 HA 0.05 0.33 1.03 -0.75 4.13 4.79 1a4xA1 VAL 107 HB 0.07 -0.06 0.10 -0.04 2.12 2.19 1a4xA1 VAL 107 HG13 0.04 0.03 -0.25 -0.04 0.97 0.75 1a4xA1 VAL 107 HG23 0.04 0.01 -0.26 -0.04 0.95 0.71 1a4xA1 LEU 108 H 0.06 0.85 0.35 -0.55 8.37 9.08 1a4xA1 LEU 108 HA 0.08 -0.02 0.77 -0.75 4.35 4.43 1a4xA1 LEU 108 HB2 0.05 0.00 -0.01 -0.04 1.64 1.65 1a4xA1 LEU 108 HB3 0.06 -0.02 0.21 -0.04 1.64 1.84 1a4xA1 LEU 108 HG 0.06 0.13 -0.19 -0.04 1.64 1.60 1a4xA1 LEU 108 HD13 0.04 -0.05 -0.05 -0.04 0.93 0.83 1a4xA1 LEU 108 HD23 0.03 0.03 -0.14 -0.04 0.89 0.78 1a4xA1 TYR 109 H 0.16 -0.09 0.02 -0.55 8.29 7.83 1a4xA1 TYR 109 HA 0.06 0.39 0.75 -0.75 4.56 5.00 1a4xA1 TYR 109 HB2 0.06 0.05 -0.14 -0.04 3.06 2.98 1a4xA1 TYR 109 HB3 0.06 -0.22 0.20 -0.04 2.98 2.98 1a4xA1 TYR 109 HD2 0.10 0.10 0.01 -0.04 7.15 7.32 1a4xA1 TYR 109 HE2 0.08 0.03 0.03 -0.04 6.85 6.94 1a4xA1 THR 110 H -0.27 0.11 0.20 -0.55 8.28 7.76 1a4xA1 THR 110 HA -0.19 0.38 0.45 -0.75 4.39 4.27 1a4xA1 THR 110 HB -0.36 0.07 0.16 -0.04 4.32 4.15 1a4xA1 THR 110 HG23 -0.82 0.08 0.10 -0.04 1.22 0.54 1a4xA1 GLY 111 H -0.05 -0.04 -0.09 -0.55 8.43 7.70 1a4xA1 GLY 111 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 1a4xA1 GLY 111 HA3 -0.05 0.30 0.66 -0.51 4.01 4.40 1a4xA1 ARG 112 H -0.23 0.09 -0.26 -0.55 8.46 7.51 1a4xA1 ARG 112 HA -0.14 0.17 0.35 -0.75 4.34 3.97 1a4xA1 ARG 112 HB2 -0.60 -0.07 0.11 -0.04 1.90 1.31 1a4xA1 ARG 112 HB3 -0.31 0.11 0.11 -0.04 1.80 1.67 1a4xA1 ARG 112 HG2 -0.30 0.10 -0.02 -0.04 1.67 1.41 1a4xA1 ARG 112 HG3 -0.40 -0.07 -0.08 -0.04 1.67 1.09 1a4xA1 ARG 112 HD2 -1.92 -0.06 0.04 -0.04 3.22 1.24 1a4xA1 ARG 112 HD3 -0.96 0.07 0.03 -0.04 3.22 2.32 1a4xA1 THR 113 H -0.03 -0.03 -0.17 -0.55 8.28 7.51 1a4xA1 THR 113 HA 0.03 0.24 0.57 -0.75 4.39 4.47 1a4xA1 THR 113 HB 0.04 -0.03 0.01 -0.04 4.32 4.30 1a4xA1 THR 113 HG23 0.04 0.05 -0.13 -0.04 1.22 1.13 1a4xA1 VAL 114 H -0.00 -0.02 -0.18 -0.55 8.24 7.49 1a4xA1 VAL 114 HA 0.01 0.07 0.36 -0.75 4.13 3.82 1a4xA1 VAL 114 HB -0.01 0.15 0.09 -0.04 2.12 2.31 1a4xA1 VAL 114 HG13 0.01 0.03 -0.18 -0.04 0.97 0.79 1a4xA1 VAL 114 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.85 1a4xA1 ARG 115 H -0.03 0.39 -0.25 -0.55 8.46 8.02 1a4xA1 ARG 115 HA -0.01 0.06 0.31 -0.75 4.34 3.94 1a4xA1 ARG 115 HB2 -0.04 0.02 0.03 -0.04 1.90 1.87 1a4xA1 ARG 115 HB3 -0.04 0.09 0.05 -0.04 1.80 1.86 1a4xA1 ARG 115 HG2 -0.02 -0.01 -0.05 -0.04 1.67 1.55 1a4xA1 ARG 115 HG3 -0.03 0.00 -0.02 -0.04 1.67 1.58 1a4xA1 ARG 115 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.15 1a4xA1 ARG 115 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.07 1a4xA1 ALA 116 H -0.01 0.34 -0.21 -0.55 8.40 7.97 1a4xA1 ALA 116 HA 0.00 0.06 0.41 -0.75 4.34 4.05 1a4xA1 ALA 116 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 1a4xA1 GLY 117 H 0.00 0.53 -0.27 -0.55 8.43 8.15 1a4xA1 GLY 117 HA2 0.00 -0.02 0.29 -0.51 4.01 3.78 1a4xA1 GLY 117 HA3 0.00 -0.01 0.22 -0.51 4.01 3.72 1a4xA1 MET 118 H -0.00 0.64 -0.17 -0.55 8.47 8.39 1a4xA1 MET 118 HA 0.00 -0.01 0.42 -0.75 4.52 4.18 1a4xA1 MET 118 HB2 0.00 -0.01 0.06 -0.04 2.15 2.15 1a4xA1 MET 118 HB3 -0.00 0.10 0.17 -0.04 2.03 2.25 1a4xA1 MET 118 HG2 -0.00 0.03 -0.14 -0.04 2.63 2.48 1a4xA1 MET 118 HG3 0.00 -0.02 -0.02 -0.04 2.56 2.48 1a4xA1 MET 118 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.97 1a4xA1 ASP 119 H -0.00 0.62 -0.12 -0.55 8.40 8.35 1a4xA1 ASP 119 HA -0.00 0.02 0.19 -0.75 4.63 4.08 1a4xA1 ASP 119 HB2 -0.00 0.09 0.13 -0.04 2.71 2.89 1a4xA1 ASP 119 HB3 -0.00 -0.02 -0.04 -0.04 2.70 2.60 1a4xA1 ALA 120 H 0.00 0.41 -0.25 -0.55 8.40 8.01 1a4xA1 ALA 120 HA -0.00 0.03 0.33 -0.75 4.34 3.94 1a4xA1 ALA 120 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1a4xA1 LEU 121 H -0.00 0.51 -0.10 -0.55 8.37 8.23 1a4xA1 LEU 121 HA -0.00 -0.12 0.37 -0.75 4.35 3.85 1a4xA1 LEU 121 HB2 0.00 0.18 0.15 -0.04 1.64 1.94 1a4xA1 LEU 121 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1a4xA1 LEU 121 HG -0.00 0.05 0.03 -0.04 1.64 1.67 1a4xA1 LEU 121 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.79 1a4xA1 LEU 121 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 1a4xA1 VAL 122 H -0.00 0.46 -0.39 -0.55 8.24 7.76 1a4xA1 VAL 122 HA 0.00 0.12 0.59 -0.75 4.13 4.09 1a4xA1 VAL 122 HB -0.00 0.08 0.11 -0.04 2.12 2.27 1a4xA1 VAL 122 HG13 -0.00 -0.03 0.13 -0.04 0.97 1.03 1a4xA1 VAL 122 HG23 0.00 0.05 -0.04 -0.04 0.95 0.92 1a4xA1 ASP 123 H -0.00 0.10 -0.57 -0.55 8.40 7.38 1a4xA1 ASP 123 HA -0.00 0.09 0.75 -0.75 4.63 4.71 1a4xA1 ASP 123 HB2 -0.00 0.12 0.07 -0.04 2.71 2.86 1a4xA1 ASP 123 HB3 -0.00 -0.12 -0.03 -0.04 2.70 2.51 1a4xA1 VAL 124 H -0.00 0.25 0.22 -0.55 8.24 8.16 1a4xA1 VAL 124 HA -0.00 0.08 0.70 -0.75 4.13 4.15 1a4xA1 VAL 124 HB -0.00 0.01 0.11 -0.04 2.12 2.20 1a4xA1 VAL 124 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.84 1a4xA1 VAL 124 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 1a4xA1 GLY 125 H -0.00 0.46 0.18 -0.55 8.43 8.52 1a4xA1 GLY 125 HA2 -0.00 0.13 0.48 -0.51 4.01 4.12 1a4xA1 GLY 125 HA3 -0.00 -0.15 0.22 -0.51 4.01 3.57 1a4xA1 ARG 126 H -0.00 0.04 -0.16 -0.55 8.46 7.78 1a4xA1 ARG 126 HA 0.00 0.28 0.83 -0.75 4.34 4.70 1a4xA1 ARG 126 HB2 0.00 -0.11 0.13 -0.04 1.90 1.87 1a4xA1 ARG 126 HB3 0.00 0.06 0.08 -0.04 1.80 1.90 1a4xA1 ARG 126 HG2 -0.00 0.16 -0.11 -0.04 1.67 1.68 1a4xA1 ARG 126 HG3 -0.00 -0.09 -0.59 -0.04 1.67 0.94 1a4xA1 ARG 126 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.14 1a4xA1 ARG 126 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.13 1a4xA1 PRO 127 HA 0.00 0.00 0.76 -0.51 4.44 4.69 1a4xA1 PRO 127 HB2 0.00 0.14 0.12 -0.04 2.28 2.51 1a4xA1 PRO 127 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1a4xA1 PRO 127 HG2 0.00 -0.01 -0.14 -0.04 2.03 1.85 1a4xA1 PRO 127 HG3 0.00 -0.03 -0.09 -0.04 2.03 1.87 1a4xA1 PRO 127 HD2 0.00 0.18 -0.05 -0.04 3.68 3.77 1a4xA1 PRO 127 HD3 0.00 0.07 -0.31 -0.04 3.65 3.37 1a4xA1 SER 128 H 0.00 0.26 0.06 -0.55 8.46 8.23 1a4xA1 SER 128 HA 0.00 0.07 0.48 -0.75 4.49 4.28 1a4xA1 SER 128 HB2 0.01 -0.02 -0.06 -0.04 3.95 3.84 1a4xA1 SER 128 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 1a4xA1 SER 129 H 0.01 0.30 -0.00 -0.55 8.46 8.21 1a4xA1 SER 129 HA 0.01 0.14 0.31 -0.75 4.49 4.19 1a4xA1 SER 129 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1a4xA1 SER 129 HB3 0.01 0.15 -0.06 -0.04 3.93 3.99 1a4xA1 ILE 130 H 0.01 0.28 0.15 -0.55 8.25 8.14 1a4xA1 ILE 130 HA 0.02 0.31 0.95 -0.75 4.18 4.70 1a4xA1 ILE 130 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 1a4xA1 ILE 130 HG12 0.01 0.04 -0.12 -0.04 1.49 1.38 1a4xA1 ILE 130 HG13 0.01 -0.06 -0.49 -0.04 1.21 0.63 1a4xA1 ILE 130 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.78 1a4xA1 ILE 130 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 1a4xA1 GLN 131 H 0.05 0.53 0.37 -0.55 8.47 8.87 1a4xA1 GLN 131 HA 0.05 0.19 0.85 -0.75 4.36 4.70 1a4xA1 GLN 131 HB2 0.15 0.01 0.05 -0.04 2.15 2.33 1a4xA1 GLN 131 HB3 0.20 -0.09 0.12 -0.04 2.02 2.21 1a4xA1 GLN 131 HG2 0.06 0.03 -0.01 -0.04 2.40 2.43 1a4xA1 GLN 131 HG3 0.06 -0.02 -0.26 -0.04 2.39 2.12 1a4xA1 GLN 131 HE21 0.11 0.06 -0.13 -0.04 6.97 6.97 1a4xA1 GLN 131 HE22 0.07 -0.02 -0.15 -0.04 7.69 7.55 1a4xA1 LEU 132 H 0.11 0.18 0.20 -0.55 8.37 8.31 1a4xA1 LEU 132 HA 0.07 0.27 1.01 -0.75 4.35 4.95 1a4xA1 LEU 132 HB2 0.04 0.07 -0.16 -0.04 1.64 1.54 1a4xA1 LEU 132 HB3 0.04 0.01 0.18 -0.04 1.64 1.83 1a4xA1 LEU 132 HG 0.06 -0.05 -0.34 -0.04 1.64 1.26 1a4xA1 LEU 132 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 1a4xA1 LEU 132 HD23 0.02 -0.00 -0.35 -0.04 0.89 0.52 1a4xA1 ALA 133 H 0.08 0.84 0.34 -0.55 8.40 9.11 1a4xA1 ALA 133 HA 0.24 0.18 0.95 -0.75 4.34 4.97 1a4xA1 ALA 133 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.31 1a4xA1 VAL 134 H 0.10 0.80 0.28 -0.55 8.24 8.86 1a4xA1 VAL 134 HA 0.05 0.30 0.94 -0.75 4.13 4.66 1a4xA1 VAL 134 HB 0.05 -0.02 -0.17 -0.04 2.12 1.94 1a4xA1 VAL 134 HG13 0.05 -0.03 -0.34 -0.04 0.97 0.61 1a4xA1 VAL 134 HG23 0.05 0.01 -0.24 -0.04 0.95 0.72 1a4xA1 LEU 135 H 0.04 0.41 0.26 -0.55 8.37 8.52 1a4xA1 LEU 135 HA 0.04 0.05 0.56 -0.75 4.35 4.24 1a4xA1 LEU 135 HB2 0.03 -0.02 0.15 -0.04 1.64 1.75 1a4xA1 LEU 135 HB3 0.04 0.22 0.31 -0.04 1.64 2.16 1a4xA1 LEU 135 HG 0.03 0.01 -0.20 -0.04 1.64 1.43 1a4xA1 LEU 135 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1a4xA1 LEU 135 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1a4xA1 VAL 136 H 0.04 0.48 0.21 -0.55 8.24 8.42 1a4xA1 VAL 136 HA 0.03 0.36 1.03 -0.75 4.13 4.80 1a4xA1 VAL 136 HB 0.03 -0.04 0.09 -0.04 2.12 2.15 1a4xA1 VAL 136 HG13 0.02 0.00 -0.30 -0.04 0.97 0.65 1a4xA1 VAL 136 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 1a4xA1 ASP 137 H 0.02 0.71 0.31 -0.55 8.40 8.90 1a4xA1 ASP 137 HA 0.05 0.07 0.96 -0.75 4.63 4.95 1a4xA1 ASP 137 HB2 0.03 -0.01 -0.02 -0.04 2.71 2.67 1a4xA1 ASP 137 HB3 0.02 0.02 0.17 -0.04 2.70 2.87 1a4xA1 ARG 138 H 0.06 0.59 0.23 -0.55 8.46 8.79 1a4xA1 ARG 138 HA 0.02 0.36 0.93 -0.75 4.34 4.89 1a4xA1 ARG 138 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 1a4xA1 ARG 138 HB3 -0.00 -0.12 -0.05 -0.04 1.80 1.59 1a4xA1 ARG 138 HG2 0.04 0.08 0.01 -0.04 1.67 1.75 1a4xA1 ARG 138 HG3 0.08 0.25 -0.18 -0.04 1.67 1.78 1a4xA1 ARG 138 HD2 -0.21 -0.12 -0.05 -0.04 3.22 2.80 1a4xA1 ARG 138 HD3 -0.67 -0.09 -0.03 -0.04 3.22 2.38 1a4xA1 GLY 139 H 0.05 -0.05 -0.05 -0.55 8.43 7.83 1a4xA1 GLY 139 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.73 1a4xA1 GLY 139 HA3 -0.12 0.11 0.32 -0.51 4.01 3.81 1a4xA1 HIS 140 H -0.23 0.09 0.15 -0.55 8.41 7.88 1a4xA1 HIS 140 HA 0.07 0.04 0.34 -0.75 4.63 4.32 1a4xA1 HIS 140 HB2 0.38 0.17 0.02 -0.04 3.26 3.79 1a4xA1 HIS 140 HB3 0.19 -0.03 0.15 -0.04 3.20 3.47 1a4xA1 HIS 140 HD2 0.05 0.18 -0.27 -0.04 6.97 6.88 1a4xA1 HIS 140 HE1 0.04 -0.04 -0.00 -0.04 7.75 7.70 1a4xA1 ARG 141 H 0.03 -0.07 -0.06 -0.55 8.46 7.81 1a4xA1 ARG 141 HA -0.01 0.11 0.58 -0.75 4.34 4.27 1a4xA1 ARG 141 HB2 -0.02 0.02 0.20 -0.04 1.90 2.05 1a4xA1 ARG 141 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 1a4xA1 ARG 141 HG2 -0.00 -0.13 0.03 -0.04 1.67 1.53 1a4xA1 ARG 141 HG3 -0.01 0.03 -0.23 -0.04 1.67 1.42 1a4xA1 ARG 141 HD2 -0.01 0.13 0.08 -0.04 3.22 3.38 1a4xA1 ARG 141 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.13 1a4xA1 GLU 142 H -0.09 0.55 0.46 -0.55 8.60 8.97 1a4xA1 GLU 142 HA -0.04 0.18 0.81 -0.75 4.29 4.49 1a4xA1 GLU 142 HB2 -0.17 -0.09 0.12 -0.04 2.09 1.91 1a4xA1 GLU 142 HB3 -0.09 -0.01 0.18 -0.04 1.99 2.03 1a4xA1 GLU 142 HG2 -0.04 0.06 -0.05 -0.04 2.34 2.27 1a4xA1 GLU 142 HG3 -0.11 0.12 -0.24 -0.04 2.34 2.07 1a4xA1 LEU 143 H -0.05 0.17 0.28 -0.55 8.37 8.22 1a4xA1 LEU 143 HA -0.04 0.23 0.72 -0.75 4.35 4.51 1a4xA1 LEU 143 HB2 -0.06 -0.10 0.04 -0.04 1.64 1.49 1a4xA1 LEU 143 HB3 -0.04 0.07 0.02 -0.04 1.64 1.65 1a4xA1 LEU 143 HG -0.12 -0.08 -0.36 -0.04 1.64 1.04 1a4xA1 LEU 143 HD13 -0.09 -0.03 -0.23 -0.04 0.93 0.54 1a4xA1 LEU 143 HD23 -0.06 0.07 0.04 -0.04 0.89 0.89 1a4xA1 PRO 144 HA -0.02 0.12 0.43 -0.51 4.44 4.47 1a4xA1 PRO 144 HB2 -0.01 0.04 0.18 -0.04 2.28 2.44 1a4xA1 PRO 144 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1a4xA1 PRO 144 HG2 -0.02 0.03 0.02 -0.04 2.03 2.03 1a4xA1 PRO 144 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1a4xA1 PRO 144 HD2 -0.03 0.08 0.13 -0.04 3.68 3.82 1a4xA1 PRO 144 HD3 -0.02 0.16 0.12 -0.04 3.65 3.86 1a4xA1 ILE 145 H -0.02 0.54 -0.31 -0.55 8.25 7.91 1a4xA1 ILE 145 HA -0.01 0.19 0.80 -0.75 4.18 4.40 1a4xA1 ILE 145 HB -0.02 -0.08 0.02 -0.04 1.89 1.77 1a4xA1 ILE 145 HG12 -0.01 0.12 -0.15 -0.04 1.49 1.40 1a4xA1 ILE 145 HG13 -0.02 -0.07 -0.42 -0.04 1.21 0.65 1a4xA1 ILE 145 HG23 -0.00 -0.02 -0.19 -0.04 0.93 0.68 1a4xA1 ILE 145 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 1a4xA1 ARG 146 H -0.01 0.29 0.14 -0.55 8.46 8.33 1a4xA1 ARG 146 HA -0.00 0.12 0.85 -0.75 4.34 4.55 1a4xA1 ARG 146 HB2 -0.02 0.04 -0.05 -0.04 1.90 1.83 1a4xA1 ARG 146 HB3 -0.01 0.05 0.01 -0.04 1.80 1.81 1a4xA1 ARG 146 HG2 -0.01 -0.01 -0.41 -0.04 1.67 1.19 1a4xA1 ARG 146 HG3 -0.01 0.03 -0.11 -0.04 1.67 1.53 1a4xA1 ARG 146 HD2 -0.01 -0.03 0.12 -0.04 3.22 3.26 1a4xA1 ARG 146 HD3 -0.01 0.07 -0.23 -0.04 3.22 3.01 1a4xA1 ALA 147 H 0.00 0.11 0.07 -0.55 8.40 8.03 1a4xA1 ALA 147 HA 0.02 0.07 0.62 -0.75 4.34 4.30 1a4xA1 ALA 147 HB3 0.03 0.02 -0.08 -0.04 1.41 1.35 1a4xA1 ASP 148 H 0.01 0.46 0.38 -0.55 8.40 8.71 1a4xA1 ASP 148 HA -0.18 0.13 0.70 -0.75 4.63 4.52 1a4xA1 ASP 148 HB2 -0.09 0.01 0.14 -0.04 2.71 2.73 1a4xA1 ASP 148 HB3 -0.47 0.05 0.08 -0.04 2.70 2.32 1a4xA1 TYR 149 H 0.09 0.28 0.20 -0.55 8.29 8.31 1a4xA1 TYR 149 HA 0.01 0.19 0.67 -0.75 4.56 4.67 1a4xA1 TYR 149 HB2 0.01 -0.18 0.09 -0.04 3.06 2.93 1a4xA1 TYR 149 HB3 0.01 0.05 -0.04 -0.04 2.98 2.96 1a4xA1 TYR 149 HD2 0.01 0.01 -0.19 -0.04 7.15 6.94 1a4xA1 TYR 149 HE2 0.01 0.02 -0.26 -0.04 6.85 6.58 1a4xA1 ILE 150 H 0.08 0.34 0.06 -0.55 8.25 8.19 1a4xA1 ILE 150 HA 0.07 0.24 0.88 -0.75 4.18 4.62 1a4xA1 ILE 150 HB 0.03 0.05 -0.11 -0.04 1.89 1.81 1a4xA1 ILE 150 HG12 0.03 -0.04 -0.28 -0.04 1.49 1.16 1a4xA1 ILE 150 HG13 0.02 -0.06 -0.64 -0.04 1.21 0.49 1a4xA1 ILE 150 HG23 0.03 -0.03 -0.39 -0.04 0.93 0.49 1a4xA1 ILE 150 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 1a4xA1 GLY 151 H 0.05 0.36 0.19 -0.55 8.43 8.48 1a4xA1 GLY 151 HA2 0.04 0.09 0.69 -0.51 4.01 4.33 1a4xA1 GLY 151 HA3 0.04 -0.01 0.47 -0.51 4.01 3.99 1a4xA1 LYS 152 H 0.03 0.38 0.24 -0.55 8.42 8.52 1a4xA1 LYS 152 HA 0.02 0.15 0.73 -0.75 4.32 4.46 1a4xA1 LYS 152 HB2 0.02 -0.01 -0.28 -0.04 1.87 1.56 1a4xA1 LYS 152 HB3 0.01 -0.09 0.00 -0.04 1.79 1.67 1a4xA1 LYS 152 HG2 0.01 -0.07 -0.06 -0.04 1.46 1.30 1a4xA1 LYS 152 HG3 0.01 0.18 -0.11 -0.04 1.46 1.50 1a4xA1 LYS 152 HD2 0.01 -0.00 0.07 -0.04 1.69 1.72 1a4xA1 LYS 152 HD3 0.01 -0.01 0.19 -0.04 1.68 1.83 1a4xA1 LYS 152 HE2 0.01 0.14 0.02 -0.04 2.99 3.12 1a4xA1 LYS 152 HE3 0.01 -0.10 0.01 -0.04 2.99 2.87 1a4xA1 ASN 153 H 0.01 0.20 0.13 -0.55 8.53 8.32 1a4xA1 ASN 153 HA 0.01 0.13 0.84 -0.75 4.76 4.99 1a4xA1 ASN 153 HB2 0.00 -0.00 0.12 -0.04 2.88 2.96 1a4xA1 ASN 153 HB3 -0.00 0.03 -0.07 -0.04 2.79 2.70 1a4xA1 ASN 153 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1a4xA1 ASN 153 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 1a4xA1 ILE 154 H 0.01 0.67 0.29 -0.55 8.25 8.66 1a4xA1 ILE 154 HA 0.00 0.21 0.88 -0.75 4.18 4.51 1a4xA1 ILE 154 HB 0.00 -0.07 -0.02 -0.04 1.89 1.76 1a4xA1 ILE 154 HG12 0.01 -0.04 -0.60 -0.04 1.49 0.81 1a4xA1 ILE 154 HG13 0.00 -0.09 -0.21 -0.04 1.21 0.88 1a4xA1 ILE 154 HG23 -0.00 0.01 -0.24 -0.04 0.93 0.66 1a4xA1 ILE 154 HD13 -0.00 0.06 -0.12 -0.04 0.88 0.78 1a4xA1 PRO 155 HA 0.00 0.04 0.50 -0.51 4.44 4.48 1a4xA1 PRO 155 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1a4xA1 PRO 155 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1a4xA1 PRO 155 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 1a4xA1 PRO 155 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1a4xA1 PRO 155 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1a4xA1 PRO 155 HD3 -0.00 0.14 0.06 -0.04 3.65 3.81 1a4xA1 THR 156 H 0.08 0.22 0.24 -0.55 8.28 8.27 1a4xA1 THR 156 HA 0.04 0.12 0.75 -0.75 4.39 4.55 1a4xA1 THR 156 HB 0.02 -0.01 0.11 -0.04 4.32 4.39 1a4xA1 THR 156 HG23 0.00 0.01 -0.30 -0.04 1.22 0.89 1a4xA1 SER 157 H 0.02 0.09 0.15 -0.55 8.46 8.18 1a4xA1 SER 157 HA 0.08 0.19 0.78 -0.75 4.49 4.79 1a4xA1 SER 157 HB2 0.00 -0.02 0.16 -0.04 3.95 4.05 1a4xA1 SER 157 HB3 0.02 0.08 0.06 -0.04 3.93 4.05 1a4xA1 LYS 158 H -0.12 0.14 0.15 -0.55 8.42 8.03 1a4xA1 LYS 158 HA -0.40 0.17 0.39 -0.75 4.32 3.73 1a4xA1 LYS 158 HB2 -0.07 -0.05 0.13 -0.04 1.87 1.83 1a4xA1 LYS 158 HB3 -0.07 0.06 0.05 -0.04 1.79 1.79 1a4xA1 LYS 158 HG2 -0.29 0.06 0.04 -0.04 1.46 1.23 1a4xA1 LYS 158 HG3 -0.19 -0.05 0.08 -0.04 1.46 1.26 1a4xA1 LYS 158 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1a4xA1 LYS 158 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 1a4xA1 LYS 158 HE2 0.09 0.03 0.02 -0.04 2.99 3.08 1a4xA1 LYS 158 HE3 0.08 -0.02 0.03 -0.04 2.99 3.04 1a4xA1 SER 159 H -0.04 -0.02 -0.12 -0.55 8.46 7.73 1a4xA1 SER 159 HA -0.01 0.19 0.51 -0.75 4.49 4.42 1a4xA1 SER 159 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.94 1a4xA1 SER 159 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 1a4xA1 GLU 160 H -0.05 0.10 -0.42 -0.55 8.60 7.68 1a4xA1 GLU 160 HA 0.01 0.21 0.70 -0.75 4.29 4.45 1a4xA1 GLU 160 HB2 -0.03 0.04 0.07 -0.04 2.09 2.12 1a4xA1 GLU 160 HB3 -0.01 0.04 0.00 -0.04 1.99 1.99 1a4xA1 GLU 160 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 1a4xA1 GLU 160 HG3 -0.00 -0.17 -0.02 -0.04 2.34 2.11 1a4xA1 LYS 161 H 0.06 0.57 0.36 -0.55 8.42 8.85 1a4xA1 LYS 161 HA -0.08 0.16 0.86 -0.75 4.32 4.51 1a4xA1 LYS 161 HB2 0.09 -0.05 0.08 -0.04 1.87 1.94 1a4xA1 LYS 161 HB3 0.02 -0.02 0.01 -0.04 1.79 1.76 1a4xA1 LYS 161 HG2 -0.01 0.09 -0.15 -0.04 1.46 1.35 1a4xA1 LYS 161 HG3 0.00 0.09 -0.21 -0.04 1.46 1.30 1a4xA1 LYS 161 HD2 -0.07 -0.01 -0.06 -0.04 1.69 1.52 1a4xA1 LYS 161 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.52 1a4xA1 LYS 161 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1a4xA1 LYS 161 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 1a4xA1 VAL 162 H -0.04 0.22 0.16 -0.55 8.24 8.02 1a4xA1 VAL 162 HA 0.05 0.32 1.05 -0.75 4.13 4.80 1a4xA1 VAL 162 HB -0.03 -0.06 0.05 -0.04 2.12 2.04 1a4xA1 VAL 162 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.73 1a4xA1 VAL 162 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.71 1a4xA1 MET 163 H 0.10 0.69 0.30 -0.55 8.47 9.01 1a4xA1 MET 163 HA 0.08 0.07 0.92 -0.75 4.52 4.83 1a4xA1 MET 163 HB2 0.32 0.00 -0.02 -0.04 2.15 2.41 1a4xA1 MET 163 HB3 0.11 0.00 -0.02 -0.04 2.03 2.09 1a4xA1 MET 163 HG2 0.06 0.03 0.01 -0.04 2.63 2.69 1a4xA1 MET 163 HG3 0.11 -0.04 -0.50 -0.04 2.56 2.10 1a4xA1 MET 163 HE3 -0.23 0.01 -0.09 -0.04 2.10 1.75 1a4xA1 VAL 164 H 0.06 0.10 0.17 -0.55 8.24 8.02 1a4xA1 VAL 164 HA 0.04 0.23 0.95 -0.75 4.13 4.59 1a4xA1 VAL 164 HB 0.05 -0.11 0.13 -0.04 2.12 2.15 1a4xA1 VAL 164 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.87 1a4xA1 VAL 164 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 1a4xA1 GLN 165 H 0.03 0.78 0.38 -0.55 8.47 9.11 1a4xA1 GLN 165 HA 0.03 0.08 0.70 -0.75 4.36 4.41 1a4xA1 GLN 165 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 1a4xA1 GLN 165 HB3 0.02 0.00 0.02 -0.04 2.02 2.02 1a4xA1 GLN 165 HG2 0.05 0.00 -0.01 -0.04 2.40 2.40 1a4xA1 GLN 165 HG3 0.06 0.00 -0.29 -0.04 2.39 2.11 1a4xA1 GLN 165 HE21 0.06 0.02 -0.06 -0.04 6.97 6.95 1a4xA1 GLN 165 HE22 0.09 0.03 -0.09 -0.04 7.69 7.68 1a4xA1 LEU 166 H 0.00 0.19 0.15 -0.55 8.37 8.17 1a4xA1 LEU 166 HA -0.02 0.14 0.82 -0.75 4.35 4.53 1a4xA1 LEU 166 HB2 -0.04 -0.03 0.04 -0.04 1.64 1.57 1a4xA1 LEU 166 HB3 -0.06 0.01 0.01 -0.04 1.64 1.55 1a4xA1 LEU 166 HG 0.04 -0.08 -0.31 -0.04 1.64 1.26 1a4xA1 LEU 166 HD13 0.11 0.00 -0.03 -0.04 0.93 0.97 1a4xA1 LEU 166 HD23 0.02 0.07 0.01 -0.04 0.89 0.95 1a4xA1 ASP 167 H -0.05 0.15 -0.05 -0.55 8.40 7.89 1a4xA1 ASP 167 HA -0.06 0.31 0.02 -0.75 4.63 4.15 1a4xA1 ASP 167 HB2 -0.04 0.15 0.03 -0.04 2.71 2.80 1a4xA1 ASP 167 HB3 -0.03 -0.09 -0.14 -0.04 2.70 2.40 1a4xA1 GLU 168 H -0.23 -0.04 -0.37 -0.55 8.60 7.41 1a4xA1 GLU 168 HA -0.20 0.16 0.45 -0.75 4.29 3.95 1a4xA1 GLU 168 HB2 -1.08 -0.10 -0.04 -0.04 2.09 0.83 1a4xA1 GLU 168 HB3 -0.82 0.06 0.03 -0.04 1.99 1.22 1a4xA1 GLU 168 HG2 -0.25 0.06 -0.01 -0.04 2.34 2.09 1a4xA1 GLU 168 HG3 -0.19 0.05 -0.04 -0.04 2.34 2.12 1a4xA1 VAL 169 H -0.16 0.14 -0.19 -0.55 8.24 7.48 1a4xA1 VAL 169 HA -0.05 0.24 0.88 -0.75 4.13 4.45 1a4xA1 VAL 169 HB 0.07 0.06 -0.17 -0.04 2.12 2.04 1a4xA1 VAL 169 HG13 -0.01 -0.06 -0.08 -0.04 0.97 0.78 1a4xA1 VAL 169 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.95 1a4xA1 ASP 170 H -0.06 0.39 0.22 -0.55 8.40 8.40 1a4xA1 ASP 170 HA -0.00 0.23 0.89 -0.75 4.63 5.00 1a4xA1 ASP 170 HB2 -0.00 0.04 -0.03 -0.04 2.71 2.67 1a4xA1 ASP 170 HB3 0.01 -0.07 0.15 -0.04 2.70 2.75 1a4xA1 GLN 171 H -0.00 0.09 0.10 -0.55 8.47 8.11 1a4xA1 GLN 171 HA -0.01 0.16 0.40 -0.75 4.36 4.15 1a4xA1 GLN 171 HB2 0.00 0.02 0.09 -0.04 2.15 2.23 1a4xA1 GLN 171 HB3 0.00 -0.07 0.08 -0.04 2.02 1.99 1a4xA1 GLN 171 HG2 -0.00 -0.00 -0.16 -0.04 2.40 2.19 1a4xA1 GLN 171 HG3 -0.00 0.04 0.01 -0.04 2.39 2.39 1a4xA1 GLN 171 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1a4xA1 GLN 171 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 1a4xA1 ASN 172 H -0.00 0.06 -0.12 -0.55 8.53 7.92 1a4xA1 ASN 172 HA -0.01 0.24 0.74 -0.75 4.76 4.98 1a4xA1 ASN 172 HB2 -0.00 -0.03 -0.18 -0.04 2.88 2.62 1a4xA1 ASN 172 HB3 -0.00 -0.01 -0.05 -0.04 2.79 2.69 1a4xA1 ASN 172 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.98 1a4xA1 ASN 172 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.65 1a4xA1 ASP 173 H -0.01 0.21 0.09 -0.55 8.40 8.15 1a4xA1 ASP 173 HA -0.01 0.25 0.73 -0.75 4.63 4.84 1a4xA1 ASP 173 HB2 -0.01 -0.04 0.24 -0.04 2.71 2.86 1a4xA1 ASP 173 HB3 -0.00 0.02 0.05 -0.04 2.70 2.72 1a4xA1 LEU 174 H 0.01 0.69 0.31 -0.55 8.37 8.84 1a4xA1 LEU 174 HA -0.00 0.09 0.33 -0.75 4.35 4.02 1a4xA1 LEU 174 HB2 -0.01 0.08 0.17 -0.04 1.64 1.84 1a4xA1 LEU 174 HB3 -0.00 0.08 -0.05 -0.04 1.64 1.62 1a4xA1 LEU 174 HG 0.01 -0.07 -0.28 -0.04 1.64 1.26 1a4xA1 LEU 174 HD13 0.00 0.01 -0.41 -0.04 0.93 0.49 1a4xA1 LEU 174 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.68 1a4xA1 VAL 175 H -0.01 0.57 0.38 -0.55 8.24 8.63 1a4xA1 VAL 175 HA 0.01 0.29 1.08 -0.75 4.13 4.76 1a4xA1 VAL 175 HB -0.00 -0.12 0.14 -0.04 2.12 2.10 1a4xA1 VAL 175 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1a4xA1 VAL 175 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 1a4xA1 ALA 176 H -0.00 0.64 0.34 -0.55 8.40 8.84 1a4xA1 ALA 176 HA -0.12 0.20 1.21 -0.75 4.34 4.88 1a4xA1 ALA 176 HB3 -0.23 -0.01 -0.07 -0.04 1.41 1.06 1a4xA1 ILE 177 H -0.26 0.64 0.39 -0.55 8.25 8.47 1a4xA1 ILE 177 HA -0.06 0.30 1.11 -0.75 4.18 4.78 1a4xA1 ILE 177 HB -0.06 -0.06 -0.11 -0.04 1.89 1.61 1a4xA1 ILE 177 HG12 -0.03 -0.02 -0.14 -0.04 1.49 1.26 1a4xA1 ILE 177 HG13 -0.02 0.08 -0.02 -0.04 1.21 1.21 1a4xA1 ILE 177 HG23 -0.08 0.03 -0.02 -0.04 0.93 0.81 1a4xA1 ILE 177 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 1a4xA1 TYR 178 H 0.14 0.72 0.42 -0.55 8.29 9.02 1a4xA1 TYR 178 HA -0.01 0.19 0.98 -0.75 4.56 4.97 1a4xA1 TYR 178 HB2 -0.02 -0.06 0.07 -0.04 3.06 3.02 1a4xA1 TYR 178 HB3 -0.01 0.12 0.08 -0.04 2.98 3.13 1a4xA1 TYR 178 HD2 -0.01 0.10 -0.08 -0.04 7.15 7.11 1a4xA1 TYR 178 HE2 -0.00 -0.02 -0.11 -0.04 6.85 6.67 1a4xA1 GLU 179 H 0.10 0.20 0.17 -0.55 8.60 8.52 1a4xA1 GLU 179 HA 0.03 0.08 0.62 -0.75 4.29 4.26 1a4xA1 GLU 179 HB2 0.03 0.06 0.07 -0.04 2.09 2.21 1a4xA1 GLU 179 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 1a4xA1 GLU 179 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 1a4xA1 GLU 179 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1a4xA1 ASN 180 H 0.02 0.04 -0.02 -0.55 8.53 8.02 1a4xA1 ASN 180 HA 0.02 0.19 0.50 -0.75 4.76 4.71 1a4xA1 ASN 180 HB2 0.01 0.21 0.09 -0.04 2.88 3.15 1a4xA1 ASN 180 HB3 0.00 -0.05 0.08 -0.04 2.79 2.79 1a4xA1 ASN 180 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 1a4xA1 ASN 180 HD22 -0.01 -0.05 0.04 -0.04 7.74 7.68