============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 20 0.840 -10.798 1.755 -5.223 -99.200 -91.000 HIS 34 0.900 -1.038 4.973 -12.505 -99.200 -91.000 HIS 54 0.900 -1.371 -13.101 -3.102 -99.200 -91.000 PHE 58 1.000 1.855 -8.821 -4.729 -99.200 -91.000 PHE 63 1.000 6.913 -0.890 -0.006 -99.200 -91.000 HIS 80 0.900 -11.600 3.213 0.573 -99.200 -91.000 HIS 103 0.900 7.790 9.851 3.592 -99.200 -91.000 HIS 104 0.900 10.481 13.710 5.978 -99.200 -91.000 HIS 105 0.900 14.809 7.124 3.717 -99.200 -91.000 HIS 106 0.900 18.393 13.483 3.404 -99.200 -91.000 HIS 107 0.900 15.999 11.100 10.377 -99.200 -91.000 HIS 108 0.900 18.399 20.085 6.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yh5A4 MET 1 HA -0.00 -0.08 0.17 -0.75 4.52 3.86 1yh5A4 MET 1 HB2 -0.00 0.02 0.11 -0.04 2.15 2.23 1yh5A4 MET 1 HB3 -0.00 -0.01 0.10 -0.04 2.03 2.08 1yh5A4 MET 1 HG2 -0.00 -0.02 0.05 -0.04 2.63 2.62 1yh5A4 MET 1 HG3 -0.00 0.01 0.04 -0.04 2.56 2.56 1yh5A4 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1yh5A4 ASP 2 H -0.00 0.16 0.11 -0.55 8.40 8.12 1yh5A4 ASP 2 HA -0.00 0.14 0.70 -0.75 4.63 4.72 1yh5A4 ASP 2 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 1yh5A4 ASP 2 HB3 -0.00 0.01 0.06 -0.04 2.70 2.72 1yh5A4 GLY 3 H -0.00 -0.06 -0.09 -0.55 8.43 7.73 1yh5A4 GLY 3 HA2 -0.00 -0.03 0.25 -0.51 4.01 3.72 1yh5A4 GLY 3 HA3 -0.00 0.18 0.57 -0.51 4.01 4.25 1yh5A4 VAL 4 H -0.00 0.06 0.12 -0.55 8.24 7.87 1yh5A4 VAL 4 HA 0.00 0.00 0.44 -0.75 4.13 3.82 1yh5A4 VAL 4 HB 0.01 0.14 0.03 -0.04 2.12 2.26 1yh5A4 VAL 4 HG13 -0.00 -0.02 0.05 -0.04 0.97 0.95 1yh5A4 VAL 4 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 1yh5A4 MET 5 H 0.01 0.02 0.15 -0.55 8.47 8.10 1yh5A4 MET 5 HA 0.01 0.08 0.40 -0.75 4.52 4.25 1yh5A4 MET 5 HB2 0.02 -0.06 0.09 -0.04 2.15 2.16 1yh5A4 MET 5 HB3 0.02 0.09 -0.10 -0.04 2.03 2.01 1yh5A4 MET 5 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 1yh5A4 MET 5 HG3 0.01 0.04 0.03 -0.04 2.56 2.59 1yh5A4 MET 5 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1yh5A4 SER 6 H 0.01 0.10 0.13 -0.55 8.46 8.16 1yh5A4 SER 6 HA 0.01 0.07 0.63 -0.75 4.49 4.45 1yh5A4 SER 6 HB2 0.00 -0.06 0.18 -0.04 3.95 4.03 1yh5A4 SER 6 HB3 0.00 0.26 0.08 -0.04 3.93 4.23 1yh5A4 ALA 7 H 0.03 0.28 0.27 -0.55 8.40 8.44 1yh5A4 ALA 7 HA 0.04 -0.03 0.37 -0.75 4.34 3.97 1yh5A4 ALA 7 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 1yh5A4 VAL 8 H 0.02 0.02 -0.10 -0.55 8.24 7.64 1yh5A4 VAL 8 HA 0.00 0.32 0.88 -0.75 4.13 4.58 1yh5A4 VAL 8 HB 0.02 0.07 -0.00 -0.04 2.12 2.16 1yh5A4 VAL 8 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 1yh5A4 VAL 8 HG23 0.03 -0.02 0.10 -0.04 0.95 1.02 1yh5A4 THR 9 H -0.03 0.52 0.31 -0.55 8.28 8.53 1yh5A4 THR 9 HA -0.06 0.08 0.89 -0.75 4.39 4.55 1yh5A4 THR 9 HB -0.02 -0.06 0.10 -0.04 4.32 4.29 1yh5A4 THR 9 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 1yh5A4 VAL 10 H -0.12 0.09 0.19 -0.55 8.24 7.86 1yh5A4 VAL 10 HA -0.22 0.16 0.71 -0.75 4.13 4.04 1yh5A4 VAL 10 HB -0.47 0.00 0.14 -0.04 2.12 1.75 1yh5A4 VAL 10 HG13 -0.05 -0.02 0.02 -0.04 0.97 0.87 1yh5A4 VAL 10 HG23 0.07 0.04 0.11 -0.04 0.95 1.13 1yh5A4 ASN 11 H -0.01 0.43 0.34 -0.55 8.53 8.74 1yh5A4 ASN 11 HA 0.00 0.14 0.67 -0.75 4.76 4.81 1yh5A4 ASN 11 HB2 -0.01 0.06 -0.38 -0.04 2.88 2.51 1yh5A4 ASN 11 HB3 0.01 -0.16 -0.10 -0.04 2.79 2.50 1yh5A4 ASN 11 HD21 -0.01 0.21 0.14 -0.04 7.03 7.33 1yh5A4 ASN 11 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1yh5A4 ASP 12 H 0.02 0.12 0.12 -0.55 8.40 8.11 1yh5A4 ASP 12 HA 0.03 0.09 0.42 -0.75 4.63 4.42 1yh5A4 ASP 12 HB2 0.02 -0.08 0.13 -0.04 2.71 2.74 1yh5A4 ASP 12 HB3 0.02 0.05 0.06 -0.04 2.70 2.78 1yh5A4 ASP 13 H 0.03 0.02 -0.06 -0.55 8.40 7.85 1yh5A4 ASP 13 HA 0.06 0.27 0.78 -0.75 4.63 4.99 1yh5A4 ASP 13 HB2 0.04 0.01 0.25 -0.04 2.71 2.96 1yh5A4 ASP 13 HB3 0.03 0.04 -0.07 -0.04 2.70 2.66 1yh5A4 GLY 14 H 0.05 0.11 -0.17 -0.55 8.43 7.87 1yh5A4 GLY 14 HA2 0.07 0.26 0.59 -0.51 4.01 4.41 1yh5A4 GLY 14 HA3 0.03 0.01 0.24 -0.51 4.01 3.78 1yh5A4 LEU 15 H 0.02 0.32 0.23 -0.55 8.37 8.39 1yh5A4 LEU 15 HA -0.03 0.17 0.90 -0.75 4.35 4.63 1yh5A4 LEU 15 HB2 -0.04 0.09 0.01 -0.04 1.64 1.67 1yh5A4 LEU 15 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.49 1yh5A4 LEU 15 HG 0.01 -0.16 0.15 -0.04 1.64 1.60 1yh5A4 LEU 15 HD13 0.09 0.02 -0.09 -0.04 0.93 0.91 1yh5A4 LEU 15 HD23 0.14 0.02 -0.05 -0.04 0.89 0.96 1yh5A4 VAL 16 H -0.03 0.69 0.36 -0.55 8.24 8.70 1yh5A4 VAL 16 HA -0.03 0.28 0.96 -0.75 4.13 4.59 1yh5A4 VAL 16 HB -0.02 0.03 0.12 -0.04 2.12 2.21 1yh5A4 VAL 16 HG13 -0.02 -0.04 0.04 -0.04 0.97 0.92 1yh5A4 VAL 16 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.86 1yh5A4 LEU 17 H -0.04 0.47 0.42 -0.55 8.37 8.67 1yh5A4 LEU 17 HA -0.01 0.27 0.85 -0.75 4.35 4.70 1yh5A4 LEU 17 HB2 -0.06 -0.04 -0.08 -0.04 1.64 1.42 1yh5A4 LEU 17 HB3 -0.05 0.04 -0.04 -0.04 1.64 1.55 1yh5A4 LEU 17 HG -0.01 0.19 -0.01 -0.04 1.64 1.76 1yh5A4 LEU 17 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 1yh5A4 LEU 17 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1yh5A4 ARG 18 H 0.02 0.19 0.21 -0.55 8.46 8.32 1yh5A4 ARG 18 HA -0.02 0.14 0.76 -0.75 4.34 4.46 1yh5A4 ARG 18 HB2 0.08 -0.02 0.17 -0.04 1.90 2.10 1yh5A4 ARG 18 HB3 0.15 -0.01 0.16 -0.04 1.80 2.05 1yh5A4 ARG 18 HG2 0.09 -0.05 0.03 -0.04 1.67 1.70 1yh5A4 ARG 18 HG3 0.05 0.10 0.07 -0.04 1.67 1.85 1yh5A4 ARG 18 HD2 0.09 0.09 0.05 -0.04 3.22 3.40 1yh5A4 ARG 18 HD3 0.17 -0.04 0.03 -0.04 3.22 3.34 1yh5A4 LEU 19 H -0.04 0.21 0.41 -0.55 8.37 8.41 1yh5A4 LEU 19 HA 0.05 0.26 0.82 -0.75 4.35 4.72 1yh5A4 LEU 19 HB2 -0.08 0.13 -0.14 -0.04 1.64 1.51 1yh5A4 LEU 19 HB3 -0.09 -0.03 -0.03 -0.04 1.64 1.46 1yh5A4 LEU 19 HG -0.02 -0.02 0.06 -0.04 1.64 1.61 1yh5A4 LEU 19 HD13 -0.04 0.05 -0.06 -0.04 0.93 0.84 1yh5A4 LEU 19 HD23 -0.06 -0.03 -0.11 -0.04 0.89 0.64 1yh5A4 TYR 20 H 0.07 0.24 0.07 -0.55 8.29 8.12 1yh5A4 TYR 20 HA 0.02 0.19 0.38 -0.75 4.56 4.38 1yh5A4 TYR 20 HB2 0.02 -0.02 -0.47 -0.04 3.06 2.55 1yh5A4 TYR 20 HB3 0.01 -0.07 0.06 -0.04 2.98 2.93 1yh5A4 TYR 20 HD2 0.05 -0.01 -0.18 -0.04 7.15 6.97 1yh5A4 TYR 20 HE2 0.06 -0.01 0.00 -0.04 6.85 6.86 1yh5A4 ILE 21 H -0.06 0.35 0.18 -0.55 8.25 8.16 1yh5A4 ILE 21 HA -0.01 0.12 0.58 -0.75 4.18 4.12 1yh5A4 ILE 21 HB -0.04 -0.13 0.06 -0.04 1.89 1.74 1yh5A4 ILE 21 HG12 -0.05 0.03 -0.09 -0.04 1.49 1.34 1yh5A4 ILE 21 HG13 -0.05 -0.04 -0.11 -0.04 1.21 0.97 1yh5A4 ILE 21 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1yh5A4 ILE 21 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.66 1yh5A4 GLN 22 H -0.01 0.15 0.34 -0.55 8.47 8.40 1yh5A4 GLN 22 HA 0.02 0.16 0.78 -0.75 4.36 4.57 1yh5A4 GLN 22 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 1yh5A4 GLN 22 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 1yh5A4 GLN 22 HG2 0.04 0.00 0.11 -0.04 2.40 2.51 1yh5A4 GLN 22 HG3 0.07 0.11 -0.24 -0.04 2.39 2.29 1yh5A4 GLN 22 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1yh5A4 GLN 22 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 1yh5A4 PRO 23 HA -0.01 0.17 0.32 -0.51 4.44 4.40 1yh5A4 PRO 23 HB2 -0.00 -0.06 0.17 -0.04 2.28 2.35 1yh5A4 PRO 23 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1yh5A4 PRO 23 HG2 0.00 0.08 0.05 -0.04 2.03 2.12 1yh5A4 PRO 23 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 1yh5A4 PRO 23 HD2 0.01 0.11 0.10 -0.04 3.68 3.86 1yh5A4 PRO 23 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 1yh5A4 LYS 24 H -0.01 0.20 0.11 -0.55 8.42 8.17 1yh5A4 LYS 24 HA -0.02 0.04 0.45 -0.75 4.32 4.04 1yh5A4 LYS 24 HB2 -0.01 0.03 0.23 -0.04 1.87 2.08 1yh5A4 LYS 24 HB3 -0.01 0.06 0.17 -0.04 1.79 1.97 1yh5A4 LYS 24 HG2 -0.02 0.06 0.16 -0.04 1.46 1.62 1yh5A4 LYS 24 HG3 -0.01 -0.04 0.16 -0.04 1.46 1.53 1yh5A4 LYS 24 HD2 -0.01 0.00 0.07 -0.04 1.69 1.72 1yh5A4 LYS 24 HD3 -0.01 0.03 0.07 -0.04 1.68 1.72 1yh5A4 LYS 24 HE2 -0.01 0.06 0.08 -0.04 2.99 3.08 1yh5A4 LYS 24 HE3 -0.01 -0.02 0.06 -0.04 2.99 2.98 1yh5A4 ALA 25 H -0.01 0.92 -0.37 -0.55 8.40 8.38 1yh5A4 ALA 25 HA -0.00 0.14 0.37 -0.75 4.34 4.10 1yh5A4 ALA 25 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1yh5A4 SER 26 H -0.01 0.13 0.02 -0.55 8.46 8.05 1yh5A4 SER 26 HA 0.00 0.12 0.37 -0.75 4.49 4.23 1yh5A4 SER 26 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.87 1yh5A4 SER 26 HB3 0.00 0.08 0.05 -0.04 3.93 4.02 1yh5A4 ARG 27 H -0.02 -0.10 -0.92 -0.55 8.46 6.87 1yh5A4 ARG 27 HA -0.03 -0.08 0.03 -0.75 4.34 3.51 1yh5A4 ARG 27 HB2 0.00 0.22 0.11 -0.04 1.90 2.19 1yh5A4 ARG 27 HB3 -0.01 -0.03 -0.07 -0.04 1.80 1.65 1yh5A4 ARG 27 HG2 -0.01 -0.08 -0.17 -0.04 1.67 1.37 1yh5A4 ARG 27 HG3 -0.01 0.20 -0.41 -0.04 1.67 1.42 1yh5A4 ARG 27 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 1yh5A4 ARG 27 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.08 1yh5A4 ASP 28 H 0.01 0.75 0.12 -0.55 8.40 8.73 1yh5A4 ASP 28 HA 0.05 -0.03 0.47 -0.75 4.63 4.37 1yh5A4 ASP 28 HB2 0.06 0.17 -0.03 -0.04 2.71 2.87 1yh5A4 ASP 28 HB3 0.06 -0.06 0.11 -0.04 2.70 2.77 1yh5A4 SER 29 H 0.04 0.02 0.20 -0.55 8.46 8.17 1yh5A4 SER 29 HA -0.18 -0.15 0.53 -0.75 4.49 3.94 1yh5A4 SER 29 HB2 -0.80 0.02 0.18 -0.04 3.95 3.31 1yh5A4 SER 29 HB3 -1.13 0.03 0.01 -0.04 3.93 2.79 1yh5A4 ILE 30 H -0.18 0.02 0.17 -0.55 8.25 7.71 1yh5A4 ILE 30 HA -0.03 0.06 0.43 -0.75 4.18 3.88 1yh5A4 ILE 30 HB 0.11 0.12 -0.01 -0.04 1.89 2.07 1yh5A4 ILE 30 HG12 -0.01 0.04 0.05 -0.04 1.49 1.53 1yh5A4 ILE 30 HG13 -0.04 -0.08 -0.10 -0.04 1.21 0.94 1yh5A4 ILE 30 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1yh5A4 ILE 30 HD13 0.25 0.02 -0.04 -0.04 0.88 1.06 1yh5A4 VAL 31 H -0.02 0.07 -0.02 -0.55 8.24 7.73 1yh5A4 VAL 31 HA 0.01 0.29 0.77 -0.75 4.13 4.44 1yh5A4 VAL 31 HB 0.00 -0.05 -0.05 -0.04 2.12 1.98 1yh5A4 VAL 31 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 1yh5A4 VAL 31 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 1yh5A4 GLY 32 H -0.04 0.00 -0.03 -0.55 8.43 7.81 1yh5A4 GLY 32 HA2 -0.14 0.19 0.53 -0.51 4.01 4.08 1yh5A4 GLY 32 HA3 -0.04 0.02 0.32 -0.51 4.01 3.80 1yh5A4 LEU 33 H -0.15 0.15 -0.03 -0.55 8.37 7.79 1yh5A4 LEU 33 HA -0.11 -0.05 0.49 -0.75 4.35 3.92 1yh5A4 LEU 33 HB2 -0.03 0.09 0.01 -0.04 1.64 1.66 1yh5A4 LEU 33 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.64 1yh5A4 LEU 33 HG -0.13 -0.06 0.09 -0.04 1.64 1.49 1yh5A4 LEU 33 HD13 -0.01 0.02 -0.22 -0.04 0.93 0.68 1yh5A4 LEU 33 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1yh5A4 HIS 34 H -0.01 0.16 0.09 -0.55 8.41 8.10 1yh5A4 HIS 34 HA 0.02 0.22 0.74 -0.75 4.63 4.86 1yh5A4 HIS 34 HB2 0.00 -0.00 0.05 -0.04 3.26 3.28 1yh5A4 HIS 34 HB3 0.01 -0.14 0.15 -0.04 3.20 3.17 1yh5A4 HIS 34 HD2 0.01 -0.03 0.05 -0.04 6.97 6.96 1yh5A4 HIS 34 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 1yh5A4 GLY 35 H 0.15 0.18 0.12 -0.55 8.43 8.33 1yh5A4 GLY 35 HA2 0.06 0.13 0.39 -0.51 4.01 4.08 1yh5A4 GLY 35 HA3 0.06 0.04 0.33 -0.51 4.01 3.93 1yh5A4 ASP 36 H 0.09 -0.07 -0.46 -0.55 8.40 7.42 1yh5A4 ASP 36 HA 0.03 0.18 0.65 -0.75 4.63 4.73 1yh5A4 ASP 36 HB2 -0.00 0.05 0.03 -0.04 2.71 2.74 1yh5A4 ASP 36 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 1yh5A4 GLU 37 H 0.05 0.12 0.04 -0.55 8.60 8.27 1yh5A4 GLU 37 HA 0.09 0.18 0.69 -0.75 4.29 4.49 1yh5A4 GLU 37 HB2 -0.10 -0.05 -0.02 -0.04 2.09 1.88 1yh5A4 GLU 37 HB3 0.05 0.05 -0.14 -0.04 1.99 1.92 1yh5A4 GLU 37 HG2 0.06 0.30 -0.32 -0.04 2.34 2.33 1yh5A4 GLU 37 HG3 -0.04 -0.10 -0.34 -0.04 2.34 1.82 1yh5A4 VAL 38 H 0.09 0.26 -0.08 -0.55 8.24 7.96 1yh5A4 VAL 38 HA 0.01 -0.01 0.76 -0.75 4.13 4.14 1yh5A4 VAL 38 HB 0.03 0.23 0.23 -0.04 2.12 2.57 1yh5A4 VAL 38 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 1yh5A4 VAL 38 HG23 0.02 -0.03 0.01 -0.04 0.95 0.91 1yh5A4 LYS 39 H 0.02 0.19 0.12 -0.55 8.42 8.20 1yh5A4 LYS 39 HA 0.13 0.22 0.57 -0.75 4.32 4.49 1yh5A4 LYS 39 HB2 0.04 0.07 0.10 -0.04 1.87 2.04 1yh5A4 LYS 39 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 1yh5A4 LYS 39 HG2 0.00 -0.12 0.01 -0.04 1.46 1.31 1yh5A4 LYS 39 HG3 0.00 -0.06 -0.30 -0.04 1.46 1.07 1yh5A4 LYS 39 HD2 0.02 0.07 -0.00 -0.04 1.69 1.74 1yh5A4 LYS 39 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1yh5A4 LYS 39 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 1yh5A4 LYS 39 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 1yh5A4 VAL 40 H 0.04 0.84 0.40 -0.55 8.24 8.98 1yh5A4 VAL 40 HA -0.06 -0.03 0.64 -0.75 4.13 3.93 1yh5A4 VAL 40 HB -0.04 -0.02 -0.22 -0.04 2.12 1.80 1yh5A4 VAL 40 HG13 -0.16 -0.05 -0.06 -0.04 0.97 0.66 1yh5A4 VAL 40 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.69 1yh5A4 ALA 41 H -0.10 0.20 0.11 -0.55 8.40 8.07 1yh5A4 ALA 41 HA -0.04 0.06 0.86 -0.75 4.34 4.46 1yh5A4 ALA 41 HB3 -0.03 0.07 -0.19 -0.04 1.41 1.22 1yh5A4 ILE 42 H -0.06 0.12 0.27 -0.55 8.25 8.03 1yh5A4 ILE 42 HA -0.13 0.40 0.78 -0.75 4.18 4.47 1yh5A4 ILE 42 HB -0.11 -0.05 0.03 -0.04 1.89 1.72 1yh5A4 ILE 42 HG12 -0.14 0.12 -0.51 -0.04 1.49 0.92 1yh5A4 ILE 42 HG13 -0.08 -0.07 -0.25 -0.04 1.21 0.77 1yh5A4 ILE 42 HG23 -0.36 0.01 0.11 -0.04 0.93 0.66 1yh5A4 ILE 42 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 1yh5A4 THR 43 H -0.05 0.05 0.19 -0.55 8.28 7.92 1yh5A4 THR 43 HA -0.03 -0.12 -0.34 -0.75 4.39 3.15 1yh5A4 THR 43 HB -0.03 -0.07 0.07 -0.04 4.32 4.25 1yh5A4 THR 43 HG23 -0.04 0.04 -0.33 -0.04 1.22 0.85 1yh5A4 ALA 44 H -0.07 0.02 -1.17 -0.55 8.40 6.63 1yh5A4 ALA 44 HA -0.03 0.12 0.62 -0.75 4.34 4.29 1yh5A4 ALA 44 HB3 -0.05 -0.01 -0.02 -0.04 1.41 1.29 1yh5A4 PRO 45 HA -0.02 0.11 0.27 -0.51 4.44 4.29 1yh5A4 PRO 45 HB2 -0.01 -0.08 0.05 -0.04 2.28 2.21 1yh5A4 PRO 45 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1yh5A4 PRO 45 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.04 1yh5A4 PRO 45 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1yh5A4 PRO 45 HD2 -0.02 0.04 0.22 -0.04 3.68 3.89 1yh5A4 PRO 45 HD3 -0.02 0.33 0.30 -0.04 3.65 4.23 1yh5A4 PRO 46 HA -0.02 0.14 0.36 -0.51 4.44 4.41 1yh5A4 PRO 46 HB2 -0.02 0.05 0.14 -0.04 2.28 2.40 1yh5A4 PRO 46 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 1yh5A4 PRO 46 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 1yh5A4 PRO 46 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 1yh5A4 PRO 46 HD2 -0.01 0.11 0.10 -0.04 3.68 3.84 1yh5A4 PRO 46 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 1yh5A4 VAL 47 H -0.01 0.20 -1.08 -0.55 8.24 6.80 1yh5A4 VAL 47 HA -0.01 0.12 0.43 -0.75 4.13 3.92 1yh5A4 VAL 47 HB -0.00 -0.17 0.19 -0.04 2.12 2.10 1yh5A4 VAL 47 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.93 1yh5A4 VAL 47 HG23 -0.01 0.05 -0.01 -0.04 0.95 0.95 1yh5A4 ASP 48 H -0.01 0.28 0.29 -0.55 8.40 8.42 1yh5A4 ASP 48 HA -0.01 0.02 0.32 -0.75 4.63 4.22 1yh5A4 ASP 48 HB2 -0.00 0.05 0.07 -0.04 2.71 2.78 1yh5A4 ASP 48 HB3 -0.01 0.09 0.16 -0.04 2.70 2.90 1yh5A4 GLY 49 H 0.00 -0.12 -0.94 -0.55 8.43 6.82 1yh5A4 GLY 49 HA2 0.01 0.17 0.54 -0.51 4.01 4.22 1yh5A4 GLY 49 HA3 0.01 0.02 0.23 -0.51 4.01 3.75 1yh5A4 GLN 50 H 0.01 0.03 0.05 -0.55 8.47 8.02 1yh5A4 GLN 50 HA 0.03 0.19 0.81 -0.75 4.36 4.63 1yh5A4 GLN 50 HB2 0.00 -0.04 0.10 -0.04 2.15 2.18 1yh5A4 GLN 50 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 1yh5A4 GLN 50 HG2 0.01 0.06 -0.01 -0.04 2.40 2.43 1yh5A4 GLN 50 HG3 0.01 -0.09 -0.17 -0.04 2.39 2.09 1yh5A4 GLN 50 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1yh5A4 GLN 50 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 1yh5A4 ALA 51 H 0.01 0.56 0.13 -0.55 8.40 8.55 1yh5A4 ALA 51 HA 0.01 0.10 0.35 -0.75 4.34 4.04 1yh5A4 ALA 51 HB3 -0.01 -0.03 -0.17 -0.04 1.41 1.16 1yh5A4 ASN 52 H 0.01 0.19 -0.25 -0.55 8.53 7.93 1yh5A4 ASN 52 HA 0.00 0.05 0.28 -0.75 4.76 4.33 1yh5A4 ASN 52 HB2 -0.00 -0.05 0.08 -0.04 2.88 2.86 1yh5A4 ASN 52 HB3 0.00 0.17 -0.03 -0.04 2.79 2.90 1yh5A4 ASN 52 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1yh5A4 ASN 52 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1yh5A4 SER 53 H 0.03 0.10 -0.73 -0.55 8.46 7.31 1yh5A4 SER 53 HA 0.02 0.04 0.32 -0.75 4.49 4.12 1yh5A4 SER 53 HB2 0.06 0.04 0.14 -0.04 3.95 4.15 1yh5A4 SER 53 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 1yh5A4 HIS 54 H 0.15 0.46 -0.01 -0.55 8.41 8.46 1yh5A4 HIS 54 HA 0.07 -0.01 0.37 -0.75 4.63 4.30 1yh5A4 HIS 54 HB2 0.03 0.07 0.18 -0.04 3.26 3.50 1yh5A4 HIS 54 HB3 0.02 0.04 0.06 -0.04 3.20 3.27 1yh5A4 HIS 54 HD2 0.06 -0.01 0.05 -0.04 6.97 7.03 1yh5A4 HIS 54 HE1 0.38 -0.00 0.04 -0.04 7.75 8.13 1yh5A4 LEU 55 H 0.10 0.52 -0.32 -0.55 8.37 8.13 1yh5A4 LEU 55 HA 0.04 -0.06 0.29 -0.75 4.35 3.87 1yh5A4 LEU 55 HB2 0.01 0.11 0.01 -0.04 1.64 1.73 1yh5A4 LEU 55 HB3 0.01 0.10 0.11 -0.04 1.64 1.81 1yh5A4 LEU 55 HG -0.01 -0.01 -0.23 -0.04 1.64 1.35 1yh5A4 LEU 55 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1yh5A4 LEU 55 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1yh5A4 VAL 56 H 0.02 0.74 -0.10 -0.55 8.24 8.35 1yh5A4 VAL 56 HA 0.00 -0.00 0.40 -0.75 4.13 3.78 1yh5A4 VAL 56 HB 0.00 0.09 0.20 -0.04 2.12 2.37 1yh5A4 VAL 56 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.83 1yh5A4 VAL 56 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 1yh5A4 LYS 57 H -0.01 0.69 0.04 -0.55 8.42 8.59 1yh5A4 LYS 57 HA -0.03 -0.02 0.37 -0.75 4.32 3.88 1yh5A4 LYS 57 HB2 -0.05 0.07 0.07 -0.04 1.87 1.93 1yh5A4 LYS 57 HB3 -0.18 0.02 0.07 -0.04 1.79 1.66 1yh5A4 LYS 57 HG2 -0.09 -0.02 -0.03 -0.04 1.46 1.29 1yh5A4 LYS 57 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 1yh5A4 LYS 57 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1yh5A4 LYS 57 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1yh5A4 LYS 57 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1yh5A4 LYS 57 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1yh5A4 PHE 58 H -0.01 0.95 -0.12 -0.55 8.34 8.62 1yh5A4 PHE 58 HA -0.13 -0.03 0.38 -0.75 4.62 4.09 1yh5A4 PHE 58 HB2 -0.16 0.15 0.09 -0.04 3.15 3.20 1yh5A4 PHE 58 HB3 -0.04 0.01 0.13 -0.04 3.06 3.12 1yh5A4 PHE 58 HD2 -0.04 0.02 -0.08 -0.04 7.28 7.13 1yh5A4 PHE 58 HE2 0.09 0.00 -0.02 -0.04 7.38 7.41 1yh5A4 PHE 58 HZ 0.05 0.07 -0.04 -0.04 7.32 7.36 1yh5A4 LEU 59 H 0.16 0.53 0.00 -0.55 8.37 8.52 1yh5A4 LEU 59 HA 0.12 -0.05 0.37 -0.75 4.35 4.04 1yh5A4 LEU 59 HB2 0.01 0.16 0.14 -0.04 1.64 1.92 1yh5A4 LEU 59 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.49 1yh5A4 LEU 59 HG -0.08 -0.04 0.01 -0.04 1.64 1.50 1yh5A4 LEU 59 HD13 0.11 0.05 0.02 -0.04 0.93 1.06 1yh5A4 LEU 59 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.66 1yh5A4 GLY 60 H 0.01 0.60 -0.45 -0.55 8.43 8.05 1yh5A4 GLY 60 HA2 0.02 0.11 0.36 -0.51 4.01 4.00 1yh5A4 GLY 60 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.82 1yh5A4 LYS 61 H -0.07 0.60 0.09 -0.55 8.42 8.49 1yh5A4 LYS 61 HA -0.03 0.01 0.44 -0.75 4.32 3.98 1yh5A4 LYS 61 HB2 -0.09 -0.05 0.12 -0.04 1.87 1.81 1yh5A4 LYS 61 HB3 -0.17 0.07 0.13 -0.04 1.79 1.79 1yh5A4 LYS 61 HG2 -0.10 0.02 -0.20 -0.04 1.46 1.14 1yh5A4 LYS 61 HG3 -0.06 -0.02 0.07 -0.04 1.46 1.41 1yh5A4 LYS 61 HD2 -0.11 -0.00 0.00 -0.04 1.69 1.53 1yh5A4 LYS 61 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 1yh5A4 LYS 61 HE2 -0.05 0.00 0.01 -0.04 2.99 2.91 1yh5A4 LYS 61 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.90 1yh5A4 GLN 62 H -0.06 0.56 -0.18 -0.55 8.47 8.24 1yh5A4 GLN 62 HA -0.02 -0.02 0.37 -0.75 4.36 3.93 1yh5A4 GLN 62 HB2 0.00 0.18 0.06 -0.04 2.15 2.35 1yh5A4 GLN 62 HB3 0.29 -0.01 0.11 -0.04 2.02 2.38 1yh5A4 GLN 62 HG2 0.29 -0.05 -0.06 -0.04 2.40 2.55 1yh5A4 GLN 62 HG3 0.17 -0.01 -0.05 -0.04 2.39 2.46 1yh5A4 GLN 62 HE21 0.33 -0.03 -0.05 -0.04 6.97 7.17 1yh5A4 GLN 62 HE22 0.14 -0.01 -0.04 -0.04 7.69 7.75 1yh5A4 PHE 63 H 0.29 0.75 -0.01 -0.55 8.34 8.81 1yh5A4 PHE 63 HA -0.01 0.08 0.54 -0.75 4.62 4.47 1yh5A4 PHE 63 HB2 0.00 0.13 0.05 -0.04 3.15 3.29 1yh5A4 PHE 63 HB3 -0.00 -0.04 0.05 -0.04 3.06 3.03 1yh5A4 PHE 63 HD2 0.01 -0.06 -0.13 -0.04 7.28 7.05 1yh5A4 PHE 63 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.29 1yh5A4 PHE 63 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.23 1yh5A4 ARG 64 H 0.06 0.11 -0.81 -0.55 8.46 7.27 1yh5A4 ARG 64 HA 0.01 0.02 0.36 -0.75 4.34 3.99 1yh5A4 ARG 64 HB2 -0.02 0.06 -0.10 -0.04 1.90 1.79 1yh5A4 ARG 64 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.82 1yh5A4 ARG 64 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 1yh5A4 ARG 64 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 1yh5A4 ARG 64 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 1yh5A4 ARG 64 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1yh5A4 VAL 65 H 0.05 0.47 0.09 -0.55 8.24 8.29 1yh5A4 VAL 65 HA 0.03 0.09 0.77 -0.75 4.13 4.27 1yh5A4 VAL 65 HB 0.04 0.01 -0.05 -0.04 2.12 2.08 1yh5A4 VAL 65 HG13 0.09 0.10 -0.12 -0.04 0.97 1.00 1yh5A4 VAL 65 HG23 0.09 -0.05 -0.26 -0.04 0.95 0.69 1yh5A4 ALA 66 H 0.02 0.17 0.10 -0.55 8.40 8.15 1yh5A4 ALA 66 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1yh5A4 ALA 66 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1yh5A4 LYS 67 H 0.00 0.14 0.18 -0.55 8.42 8.18 1yh5A4 LYS 67 HA 0.00 0.17 0.52 -0.75 4.32 4.26 1yh5A4 LYS 67 HB2 -0.00 0.06 0.10 -0.04 1.87 1.99 1yh5A4 LYS 67 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1yh5A4 LYS 67 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 1yh5A4 LYS 67 HG3 0.00 -0.23 0.14 -0.04 1.46 1.33 1yh5A4 LYS 67 HD2 0.00 -0.01 -0.12 -0.04 1.69 1.51 1yh5A4 LYS 67 HD3 -0.00 0.08 -0.44 -0.04 1.68 1.28 1yh5A4 LYS 67 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1yh5A4 LYS 67 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1yh5A4 SER 68 H 0.00 0.03 -0.11 -0.55 8.46 7.83 1yh5A4 SER 68 HA 0.00 0.10 0.32 -0.75 4.49 4.17 1yh5A4 SER 68 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 1yh5A4 SER 68 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 1yh5A4 GLN 69 H 0.01 0.04 -1.32 -0.55 8.47 6.65 1yh5A4 GLN 69 HA 0.01 0.12 0.77 -0.75 4.36 4.51 1yh5A4 GLN 69 HB2 0.02 0.10 -0.07 -0.04 2.15 2.16 1yh5A4 GLN 69 HB3 0.02 0.29 0.10 -0.04 2.02 2.40 1yh5A4 GLN 69 HG2 0.01 -0.24 -0.24 -0.04 2.40 1.89 1yh5A4 GLN 69 HG3 0.03 -0.01 0.01 -0.04 2.39 2.37 1yh5A4 GLN 69 HE21 0.01 0.00 -0.13 -0.04 6.97 6.81 1yh5A4 GLN 69 HE22 0.01 -0.15 -0.13 -0.04 7.69 7.37 1yh5A4 VAL 70 H -0.00 0.20 0.01 -0.55 8.24 7.90 1yh5A4 VAL 70 HA -0.03 0.13 0.76 -0.75 4.13 4.24 1yh5A4 VAL 70 HB -0.01 -0.01 0.19 -0.04 2.12 2.25 1yh5A4 VAL 70 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 1yh5A4 VAL 70 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 1yh5A4 VAL 71 H -0.03 0.27 0.22 -0.55 8.24 8.15 1yh5A4 VAL 71 HA -0.02 0.10 0.80 -0.75 4.13 4.25 1yh5A4 VAL 71 HB -0.02 -0.02 0.01 -0.04 2.12 2.06 1yh5A4 VAL 71 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.79 1yh5A4 VAL 71 HG23 -0.01 0.08 -0.39 -0.04 0.95 0.59 1yh5A4 ILE 72 H -0.03 0.14 0.11 -0.55 8.25 7.92 1yh5A4 ILE 72 HA -0.05 0.21 0.75 -0.75 4.18 4.34 1yh5A4 ILE 72 HB -0.03 -0.03 0.09 -0.04 1.89 1.87 1yh5A4 ILE 72 HG12 -0.05 0.05 -0.06 -0.04 1.49 1.39 1yh5A4 ILE 72 HG13 -0.03 -0.04 -0.00 -0.04 1.21 1.10 1yh5A4 ILE 72 HG23 -0.06 0.00 -0.11 -0.04 0.93 0.72 1yh5A4 ILE 72 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1yh5A4 GLU 73 H -0.06 0.58 0.18 -0.55 8.60 8.76 1yh5A4 GLU 73 HA -0.03 0.15 0.65 -0.75 4.29 4.31 1yh5A4 GLU 73 HB2 -0.04 -0.05 -0.07 -0.04 2.09 1.89 1yh5A4 GLU 73 HB3 -0.03 -0.02 -0.10 -0.04 1.99 1.80 1yh5A4 GLU 73 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.15 1yh5A4 GLU 73 HG3 -0.02 0.00 -0.07 -0.04 2.34 2.21 1yh5A4 LYS 74 H -0.08 0.18 0.21 -0.55 8.42 8.18 1yh5A4 LYS 74 HA -0.04 0.15 0.56 -0.75 4.32 4.23 1yh5A4 LYS 74 HB2 -0.03 0.02 -0.06 -0.04 1.87 1.76 1yh5A4 LYS 74 HB3 0.00 -0.18 0.19 -0.04 1.79 1.75 1yh5A4 LYS 74 HG2 -0.01 0.12 0.12 -0.04 1.46 1.65 1yh5A4 LYS 74 HG3 -0.01 -0.04 -0.66 -0.04 1.46 0.70 1yh5A4 LYS 74 HD2 0.01 0.04 -0.04 -0.04 1.69 1.65 1yh5A4 LYS 74 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 1yh5A4 LYS 74 HE2 0.01 -0.01 0.05 -0.04 2.99 3.01 1yh5A4 LYS 74 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1yh5A4 GLY 75 H -0.02 0.16 0.16 -0.55 8.43 8.18 1yh5A4 GLY 75 HA2 0.03 0.00 0.33 -0.51 4.01 3.87 1yh5A4 GLY 75 HA3 -0.39 0.17 0.43 -0.51 4.01 3.70 1yh5A4 GLU 76 H -0.04 0.01 -0.10 -0.55 8.60 7.92 1yh5A4 GLU 76 HA -0.05 0.08 0.26 -0.75 4.29 3.83 1yh5A4 GLU 76 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1yh5A4 GLU 76 HB3 -0.03 0.05 0.05 -0.04 1.99 2.01 1yh5A4 GLU 76 HG2 -0.02 -0.05 0.07 -0.04 2.34 2.30 1yh5A4 GLU 76 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1yh5A4 LEU 77 H -0.02 -0.07 -1.00 -0.55 8.37 6.74 1yh5A4 LEU 77 HA -0.02 0.05 0.52 -0.75 4.35 4.15 1yh5A4 LEU 77 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 1yh5A4 LEU 77 HB3 -0.00 -0.02 0.13 -0.04 1.64 1.71 1yh5A4 LEU 77 HG 0.01 -0.13 -0.03 -0.04 1.64 1.45 1yh5A4 LEU 77 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 1yh5A4 LEU 77 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.73 1yh5A4 GLY 78 H -0.04 0.33 -0.54 -0.55 8.43 7.62 1yh5A4 GLY 78 HA2 -0.06 -0.01 0.17 -0.51 4.01 3.60 1yh5A4 GLY 78 HA3 -0.04 -0.06 0.27 -0.51 4.01 3.67 1yh5A4 ARG 79 H -0.06 0.03 0.02 -0.55 8.46 7.90 1yh5A4 ARG 79 HA -0.09 -0.05 0.46 -0.75 4.34 3.91 1yh5A4 ARG 79 HB2 -0.09 0.11 -0.12 -0.04 1.90 1.77 1yh5A4 ARG 79 HB3 -0.22 -0.00 0.15 -0.04 1.80 1.69 1yh5A4 ARG 79 HG2 0.11 0.14 0.12 -0.04 1.67 2.00 1yh5A4 ARG 79 HG3 0.00 -0.10 0.07 -0.04 1.67 1.61 1yh5A4 ARG 79 HD2 0.08 -0.01 0.02 -0.04 3.22 3.28 1yh5A4 ARG 79 HD3 0.05 -0.04 0.03 -0.04 3.22 3.22 1yh5A4 HIS 80 H -0.30 0.09 0.30 -0.55 8.41 7.95 1yh5A4 HIS 80 HA -0.80 0.18 0.60 -0.75 4.63 3.86 1yh5A4 HIS 80 HB2 -0.41 -0.06 0.19 -0.04 3.26 2.95 1yh5A4 HIS 80 HB3 -0.21 0.03 0.24 -0.04 3.20 3.22 1yh5A4 HIS 80 HD2 -0.04 0.05 0.07 -0.04 6.97 7.01 1yh5A4 HIS 80 HE1 -0.02 -0.06 -0.07 -0.04 7.75 7.55 1yh5A4 LYS 81 H -0.36 0.35 0.34 -0.55 8.42 8.20 1yh5A4 LYS 81 HA -0.33 0.18 0.89 -0.75 4.32 4.31 1yh5A4 LYS 81 HB2 -0.16 0.00 -0.19 -0.04 1.87 1.48 1yh5A4 LYS 81 HB3 -0.14 -0.03 -0.19 -0.04 1.79 1.39 1yh5A4 LYS 81 HG2 -0.14 0.02 -0.12 -0.04 1.46 1.18 1yh5A4 LYS 81 HG3 -0.14 0.13 -0.50 -0.04 1.46 0.91 1yh5A4 LYS 81 HD2 -0.08 -0.07 -0.21 -0.04 1.69 1.29 1yh5A4 LYS 81 HD3 -0.08 -0.01 -0.17 -0.04 1.68 1.38 1yh5A4 LYS 81 HE2 -0.07 0.07 -0.14 -0.04 2.99 2.81 1yh5A4 LYS 81 HE3 -0.06 -0.11 -0.17 -0.04 2.99 2.61 1yh5A4 GLN 82 H -0.22 0.70 0.26 -0.55 8.47 8.67 1yh5A4 GLN 82 HA -0.12 0.33 1.03 -0.75 4.36 4.84 1yh5A4 GLN 82 HB2 -0.16 -0.01 -0.08 -0.04 2.15 1.85 1yh5A4 GLN 82 HB3 -0.09 -0.43 0.17 -0.04 2.02 1.62 1yh5A4 GLN 82 HG2 -0.05 0.11 0.01 -0.04 2.40 2.43 1yh5A4 GLN 82 HG3 -0.04 0.07 -0.02 -0.04 2.39 2.35 1yh5A4 GLN 82 HE21 -0.03 -0.10 -0.09 -0.04 6.97 6.70 1yh5A4 GLN 82 HE22 -0.00 0.04 -0.10 -0.04 7.69 7.58 1yh5A4 ILE 83 H -0.07 0.55 0.39 -0.55 8.25 8.57 1yh5A4 ILE 83 HA -0.06 0.21 0.97 -0.75 4.18 4.55 1yh5A4 ILE 83 HB -0.08 0.04 -0.06 -0.04 1.89 1.75 1yh5A4 ILE 83 HG12 -0.08 0.03 -0.60 -0.04 1.49 0.80 1yh5A4 ILE 83 HG13 -0.08 0.15 -0.29 -0.04 1.21 0.95 1yh5A4 ILE 83 HG23 -0.06 -0.04 -0.08 -0.04 0.93 0.71 1yh5A4 ILE 83 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 1yh5A4 LYS 84 H -0.04 0.34 0.25 -0.55 8.42 8.42 1yh5A4 LYS 84 HA -0.03 0.35 0.94 -0.75 4.32 4.82 1yh5A4 LYS 84 HB2 -0.02 -0.05 -0.20 -0.04 1.87 1.55 1yh5A4 LYS 84 HB3 -0.02 0.02 0.05 -0.04 1.79 1.79 1yh5A4 LYS 84 HG2 -0.01 0.01 -0.33 -0.04 1.46 1.09 1yh5A4 LYS 84 HG3 -0.01 -0.00 -0.31 -0.04 1.46 1.10 1yh5A4 LYS 84 HD2 -0.01 0.03 -0.15 -0.04 1.69 1.52 1yh5A4 LYS 84 HD3 0.00 -0.09 -0.21 -0.04 1.68 1.34 1yh5A4 LYS 84 HE2 -0.01 -0.00 -0.14 -0.04 2.99 2.80 1yh5A4 LYS 84 HE3 -0.01 0.01 -0.14 -0.04 2.99 2.81 1yh5A4 ILE 85 H -0.03 0.61 0.26 -0.55 8.25 8.54 1yh5A4 ILE 85 HA -0.03 0.19 0.70 -0.75 4.18 4.29 1yh5A4 ILE 85 HB 0.01 -0.07 0.21 -0.04 1.89 2.00 1yh5A4 ILE 85 HG12 -0.12 0.02 -0.01 -0.04 1.49 1.33 1yh5A4 ILE 85 HG13 -0.29 0.01 -0.03 -0.04 1.21 0.86 1yh5A4 ILE 85 HG23 0.06 0.02 -0.17 -0.04 0.93 0.80 1yh5A4 ILE 85 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.50 1yh5A4 ILE 86 H 0.01 0.57 0.29 -0.55 8.25 8.57 1yh5A4 ILE 86 HA 0.03 0.10 0.72 -0.75 4.18 4.27 1yh5A4 ILE 86 HB 0.02 0.01 0.17 -0.04 1.89 2.05 1yh5A4 ILE 86 HG12 0.00 0.31 0.04 -0.04 1.49 1.81 1yh5A4 ILE 86 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.11 1yh5A4 ILE 86 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1yh5A4 ILE 86 HD13 0.01 -0.06 -0.31 -0.04 0.88 0.48 1yh5A4 ASN 87 H 0.04 0.56 0.35 -0.55 8.53 8.94 1yh5A4 ASN 87 HA 0.05 0.01 0.44 -0.75 4.76 4.51 1yh5A4 ASN 87 HB2 0.03 -0.00 -0.05 -0.04 2.88 2.82 1yh5A4 ASN 87 HB3 0.04 0.03 0.14 -0.04 2.79 2.95 1yh5A4 ASN 87 HD21 0.03 -0.05 0.03 -0.04 7.03 6.99 1yh5A4 ASN 87 HD22 0.03 -0.01 0.03 -0.04 7.74 7.74 1yh5A4 PRO 88 HA 0.10 0.11 0.34 -0.51 4.44 4.48 1yh5A4 PRO 88 HB2 0.05 0.05 -0.03 -0.04 2.28 2.31 1yh5A4 PRO 88 HB3 0.15 0.02 0.06 -0.04 2.02 2.21 1yh5A4 PRO 88 HG2 0.07 0.03 -0.03 -0.04 2.03 2.06 1yh5A4 PRO 88 HG3 0.11 0.03 -0.05 -0.04 2.03 2.07 1yh5A4 PRO 88 HD2 0.07 0.07 0.10 -0.04 3.68 3.88 1yh5A4 PRO 88 HD3 0.08 0.13 0.05 -0.04 3.65 3.86 1yh5A4 GLN 89 H 0.05 0.14 0.18 -0.55 8.47 8.29 1yh5A4 GLN 89 HA 0.02 0.05 0.61 -0.75 4.36 4.29 1yh5A4 GLN 89 HB2 0.03 0.18 0.11 -0.04 2.15 2.42 1yh5A4 GLN 89 HB3 0.01 -0.09 0.03 -0.04 2.02 1.93 1yh5A4 GLN 89 HG2 0.03 0.05 0.20 -0.04 2.40 2.64 1yh5A4 GLN 89 HG3 0.03 0.11 -0.27 -0.04 2.39 2.22 1yh5A4 GLN 89 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 1yh5A4 GLN 89 HE22 0.01 -0.10 0.02 -0.04 7.69 7.57 1yh5A4 GLN 90 H -0.02 0.25 0.23 -0.55 8.47 8.39 1yh5A4 GLN 90 HA -0.08 0.17 0.87 -0.75 4.36 4.56 1yh5A4 GLN 90 HB2 -0.08 0.21 -0.18 -0.04 2.15 2.06 1yh5A4 GLN 90 HB3 -0.14 -0.03 -0.00 -0.04 2.02 1.80 1yh5A4 GLN 90 HG2 -0.03 -0.02 -0.21 -0.04 2.40 2.10 1yh5A4 GLN 90 HG3 -0.04 -0.01 -0.07 -0.04 2.39 2.23 1yh5A4 GLN 90 HE21 -0.09 0.04 0.00 -0.04 6.97 6.89 1yh5A4 GLN 90 HE22 -0.06 -0.02 0.03 -0.04 7.69 7.60 1yh5A4 ILE 91 H -0.18 0.19 0.10 -0.55 8.25 7.82 1yh5A4 ILE 91 HA -0.56 0.11 0.64 -0.75 4.18 3.62 1yh5A4 ILE 91 HB -0.14 -0.05 -0.02 -0.04 1.89 1.64 1yh5A4 ILE 91 HG12 -0.18 0.01 -0.13 -0.04 1.49 1.14 1yh5A4 ILE 91 HG13 -0.23 0.21 0.01 -0.04 1.21 1.15 1yh5A4 ILE 91 HG23 -0.14 0.06 -0.31 -0.04 0.93 0.50 1yh5A4 ILE 91 HD13 -0.11 -0.04 -0.39 -0.04 0.88 0.30 1yh5A4 PRO 92 HA -0.12 0.13 0.33 -0.51 4.44 4.27 1yh5A4 PRO 92 HB2 -0.03 -0.19 0.01 -0.04 2.28 2.03 1yh5A4 PRO 92 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1yh5A4 PRO 92 HG2 -0.04 -0.03 -0.01 -0.04 2.03 1.91 1yh5A4 PRO 92 HG3 0.01 0.06 0.00 -0.04 2.03 2.07 1yh5A4 PRO 92 HD2 -0.54 0.14 0.13 -0.04 3.68 3.38 1yh5A4 PRO 92 HD3 -1.09 0.21 0.03 -0.04 3.65 2.76 1yh5A4 PRO 93 HA -0.03 0.17 0.48 -0.51 4.44 4.56 1yh5A4 PRO 93 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 1yh5A4 PRO 93 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1yh5A4 PRO 93 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1yh5A4 PRO 93 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 1yh5A4 PRO 93 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1yh5A4 PRO 93 HD3 -0.04 0.20 0.24 -0.04 3.65 4.01 1yh5A4 GLU 94 H -0.00 0.15 0.00 -0.55 8.60 8.20 1yh5A4 GLU 94 HA 0.01 0.05 0.32 -0.75 4.29 3.91 1yh5A4 GLU 94 HB2 0.02 -0.04 0.06 -0.04 2.09 2.08 1yh5A4 GLU 94 HB3 0.02 0.07 -0.08 -0.04 1.99 1.96 1yh5A4 GLU 94 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 1yh5A4 GLU 94 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1yh5A4 VAL 95 H -0.01 0.02 -0.34 -0.55 8.24 7.37 1yh5A4 VAL 95 HA 0.01 0.26 0.22 -0.75 4.13 3.86 1yh5A4 VAL 95 HB -0.04 -0.02 -0.15 -0.04 2.12 1.86 1yh5A4 VAL 95 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.86 1yh5A4 VAL 95 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 1yh5A4 ALA 96 H -0.03 0.00 -0.94 -0.55 8.40 6.89 1yh5A4 ALA 96 HA -0.05 0.03 0.25 -0.75 4.34 3.81 1yh5A4 ALA 96 HB3 -0.03 0.01 0.16 -0.04 1.41 1.50 1yh5A4 ALA 97 H -0.01 0.21 -0.07 -0.55 8.40 7.99 1yh5A4 ALA 97 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 1yh5A4 ALA 97 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1yh5A4 LEU 98 H 0.01 0.15 -0.31 -0.55 8.37 7.68 1yh5A4 LEU 98 HA 0.01 0.25 0.44 -0.75 4.35 4.30 1yh5A4 LEU 98 HB2 0.02 0.11 -0.35 -0.04 1.64 1.38 1yh5A4 LEU 98 HB3 0.02 -0.25 0.15 -0.04 1.64 1.51 1yh5A4 LEU 98 HG 0.03 -0.04 0.05 -0.04 1.64 1.64 1yh5A4 LEU 98 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1yh5A4 LEU 98 HD23 0.04 0.08 0.12 -0.04 0.89 1.08 1yh5A4 ILE 99 H 0.02 0.13 0.10 -0.55 8.25 7.95 1yh5A4 ILE 99 HA 0.03 -0.05 0.31 -0.75 4.18 3.71 1yh5A4 ILE 99 HB 0.03 -0.04 -0.03 -0.04 1.89 1.81 1yh5A4 ILE 99 HG12 0.04 -0.00 -0.01 -0.04 1.49 1.47 1yh5A4 ILE 99 HG13 0.04 0.02 0.12 -0.04 1.21 1.35 1yh5A4 ILE 99 HG23 0.02 0.03 -0.44 -0.04 0.93 0.51 1yh5A4 ILE 99 HD13 0.04 -0.02 0.03 -0.04 0.88 0.89 1yh5A4 ASN 100 H 0.03 -0.07 -1.10 -0.55 8.53 6.84 1yh5A4 ASN 100 HA 0.05 0.08 0.40 -0.75 4.76 4.54 1yh5A4 ASN 100 HB2 0.00 0.13 -0.04 -0.04 2.88 2.94 1yh5A4 ASN 100 HB3 0.03 0.06 -0.22 -0.04 2.79 2.62 1yh5A4 ASN 100 HD21 0.12 -0.01 -0.01 -0.04 7.03 7.09 1yh5A4 ASN 100 HD22 0.10 -0.05 -0.03 -0.04 7.74 7.72 1yh5A4 LEU 101 H 0.05 -0.14 -0.56 -0.55 8.37 7.17 1yh5A4 LEU 101 HA 0.05 -0.09 0.22 -0.75 4.35 3.77 1yh5A4 LEU 101 HB2 0.06 0.04 -0.44 -0.04 1.64 1.26 1yh5A4 LEU 101 HB3 0.07 0.13 0.26 -0.04 1.64 2.06 1yh5A4 LEU 101 HG 0.04 -0.02 -0.00 -0.04 1.64 1.62 1yh5A4 LEU 101 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.81 1yh5A4 LEU 101 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1yh5A4 GLU 102 H 0.05 -0.02 -0.05 -0.55 8.60 8.04 1yh5A4 GLU 102 HA 0.05 -0.02 0.22 -0.75 4.29 3.79 1yh5A4 GLU 102 HB2 0.05 0.25 -0.14 -0.04 2.09 2.21 1yh5A4 GLU 102 HB3 0.04 -0.06 0.15 -0.04 1.99 2.09 1yh5A4 GLU 102 HG2 0.03 0.00 0.01 -0.04 2.34 2.33 1yh5A4 GLU 102 HG3 0.03 -0.07 -0.12 -0.04 2.34 2.14 1yh5A4 HIS 103 H 0.12 0.04 0.18 -0.55 8.41 8.20 1yh5A4 HIS 103 HA 0.12 -0.10 0.38 -0.75 4.63 4.28 1yh5A4 HIS 103 HB2 0.06 0.01 0.00 -0.04 3.26 3.29 1yh5A4 HIS 103 HB3 0.06 0.13 -0.18 -0.04 3.20 3.16 1yh5A4 HIS 103 HD2 0.04 -0.00 -0.06 -0.04 6.97 6.91 1yh5A4 HIS 103 HE1 0.13 -0.03 -0.02 -0.04 7.75 7.79 1yh5A4 HIS 104 H 0.28 -0.05 -0.03 -0.55 8.41 8.06 1yh5A4 HIS 104 HA -0.05 0.00 0.24 -0.75 4.63 4.06 1yh5A4 HIS 104 HB2 -0.10 0.05 -0.03 -0.04 3.26 3.14 1yh5A4 HIS 104 HB3 -0.01 -0.06 0.05 -0.04 3.20 3.14 1yh5A4 HIS 104 HD2 0.05 -0.03 -0.08 -0.04 6.97 6.87 1yh5A4 HIS 104 HE1 0.22 0.02 -0.02 -0.04 7.75 7.91 1yh5A4 HIS 105 H -0.13 -0.00 0.10 -0.55 8.41 7.83 1yh5A4 HIS 105 HA -0.32 0.25 0.89 -0.75 4.63 4.70 1yh5A4 HIS 105 HB2 -0.14 0.14 -0.02 -0.04 3.26 3.20 1yh5A4 HIS 105 HB3 -0.07 -0.19 0.18 -0.04 3.20 3.07 1yh5A4 HIS 105 HD2 -0.04 0.00 -0.03 -0.04 6.97 6.86 1yh5A4 HIS 105 HE1 -0.08 -0.00 -0.08 -0.04 7.75 7.55 1yh5A4 HIS 106 H -0.21 0.05 0.14 -0.55 8.41 7.85 1yh5A4 HIS 106 HA -0.48 0.09 0.53 -0.75 4.63 4.01 1yh5A4 HIS 106 HB2 -0.17 0.05 0.05 -0.04 3.26 3.16 1yh5A4 HIS 106 HB3 -0.22 0.02 0.11 -0.04 3.20 3.06 1yh5A4 HIS 106 HD2 -0.01 0.04 0.07 -0.04 6.97 7.03 1yh5A4 HIS 106 HE1 0.12 -0.03 -0.09 -0.04 7.75 7.71 1yh5A4 HIS 107 H -0.45 0.10 0.16 -0.55 8.41 7.69 1yh5A4 HIS 107 HA 0.01 0.06 0.40 -0.75 4.63 4.35 1yh5A4 HIS 107 HB2 0.02 -0.03 0.09 -0.04 3.26 3.30 1yh5A4 HIS 107 HB3 0.03 0.02 0.04 -0.04 3.20 3.24 1yh5A4 HIS 107 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.93 1yh5A4 HIS 107 HE1 -0.06 0.07 0.01 -0.04 7.75 7.73 1yh5A4 HIS 108 H 0.26 0.15 0.08 -0.55 8.41 8.35 1yh5A4 HIS 108 HA 0.17 0.20 0.46 -0.75 4.63 4.71 1yh5A4 HIS 108 HB2 0.10 0.05 0.03 -0.04 3.26 3.40 1yh5A4 HIS 108 HB3 0.08 -0.01 0.09 -0.04 3.20 3.33 1yh5A4 HIS 108 HD2 0.05 -0.01 0.02 -0.04 6.97 6.99 1yh5A4 HIS 108 HE1 0.05 -0.01 0.01 -0.04 7.75 7.76