============================================================================= 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 -11.828 -1.002 -6.761 -99.200 -91.000 HIS 34 0.900 -1.617 6.420 -12.302 -99.200 -91.000 HIS 54 0.900 -3.662 -16.944 -1.329 -99.200 -91.000 PHE 58 1.000 0.789 -9.665 -5.211 -99.200 -91.000 PHE 63 1.000 4.961 -1.771 -0.372 -99.200 -91.000 HIS 80 0.900 -12.061 2.887 -1.421 -99.200 -91.000 HIS 103 0.900 15.579 19.677 -2.019 -99.200 -91.000 HIS 104 0.900 19.674 21.892 -2.486 -99.200 -91.000 HIS 105 0.900 18.466 24.647 5.013 -99.200 -91.000 HIS 106 0.900 23.364 25.354 0.472 -99.200 -91.000 HIS 107 0.900 22.284 31.450 4.506 -99.200 -91.000 HIS 108 0.900 15.834 32.057 -0.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yh5A10 MET 1 HA 0.00 -0.14 0.24 -0.75 4.52 3.87 1yh5A10 MET 1 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 1yh5A10 MET 1 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.96 1yh5A10 MET 1 HG2 0.00 0.01 0.05 -0.04 2.63 2.65 1yh5A10 MET 1 HG3 0.00 0.01 0.02 -0.04 2.56 2.56 1yh5A10 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1yh5A10 ASP 2 H 0.01 -0.15 0.17 -0.55 8.40 7.88 1yh5A10 ASP 2 HA 0.01 0.19 0.66 -0.75 4.63 4.74 1yh5A10 ASP 2 HB2 0.00 -0.09 -0.00 -0.04 2.71 2.58 1yh5A10 ASP 2 HB3 0.00 -0.00 0.13 -0.04 2.70 2.78 1yh5A10 GLY 3 H 0.01 -0.11 0.15 -0.55 8.43 7.93 1yh5A10 GLY 3 HA2 0.02 -0.02 0.29 -0.51 4.01 3.79 1yh5A10 GLY 3 HA3 0.03 0.25 0.79 -0.51 4.01 4.57 1yh5A10 VAL 4 H 0.01 0.06 -0.34 -0.55 8.24 7.43 1yh5A10 VAL 4 HA 0.01 0.10 0.36 -0.75 4.13 3.85 1yh5A10 VAL 4 HB 0.00 0.03 0.03 -0.04 2.12 2.14 1yh5A10 VAL 4 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 1yh5A10 VAL 4 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85 1yh5A10 MET 5 H 0.01 0.13 0.18 -0.55 8.47 8.24 1yh5A10 MET 5 HA 0.01 -0.03 0.44 -0.75 4.52 4.19 1yh5A10 MET 5 HB2 0.01 -0.08 -0.29 -0.04 2.15 1.75 1yh5A10 MET 5 HB3 0.00 0.12 0.28 -0.04 2.03 2.39 1yh5A10 MET 5 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 1yh5A10 MET 5 HG3 0.02 -0.03 0.06 -0.04 2.56 2.56 1yh5A10 MET 5 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1yh5A10 SER 6 H 0.00 0.72 -0.57 -0.55 8.46 8.07 1yh5A10 SER 6 HA -0.01 0.03 0.56 -0.75 4.49 4.32 1yh5A10 SER 6 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 1yh5A10 SER 6 HB3 -0.00 -0.08 0.19 -0.04 3.93 4.00 1yh5A10 ALA 7 H -0.01 -0.03 0.22 -0.55 8.40 8.03 1yh5A10 ALA 7 HA -0.01 0.04 0.27 -0.75 4.34 3.89 1yh5A10 ALA 7 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1yh5A10 VAL 8 H -0.01 0.05 0.22 -0.55 8.24 7.96 1yh5A10 VAL 8 HA -0.02 0.41 0.83 -0.75 4.13 4.59 1yh5A10 VAL 8 HB -0.01 -0.07 0.05 -0.04 2.12 2.05 1yh5A10 VAL 8 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 1yh5A10 VAL 8 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 1yh5A10 THR 9 H -0.02 0.47 0.22 -0.55 8.28 8.40 1yh5A10 THR 9 HA -0.01 0.14 0.91 -0.75 4.39 4.67 1yh5A10 THR 9 HB -0.02 -0.09 0.11 -0.04 4.32 4.29 1yh5A10 THR 9 HG23 -0.01 0.06 0.01 -0.04 1.22 1.23 1yh5A10 VAL 10 H -0.01 0.13 0.15 -0.55 8.24 7.96 1yh5A10 VAL 10 HA -0.01 0.14 0.73 -0.75 4.13 4.23 1yh5A10 VAL 10 HB -0.01 0.13 0.12 -0.04 2.12 2.31 1yh5A10 VAL 10 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 1yh5A10 VAL 10 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.96 1yh5A10 ASN 11 H -0.01 0.44 0.34 -0.55 8.53 8.75 1yh5A10 ASN 11 HA -0.01 0.13 0.63 -0.75 4.76 4.76 1yh5A10 ASN 11 HB2 -0.01 0.09 -0.22 -0.04 2.88 2.69 1yh5A10 ASN 11 HB3 -0.01 -0.20 0.08 -0.04 2.79 2.62 1yh5A10 ASN 11 HD21 -0.02 -0.02 -0.18 -0.04 7.03 6.77 1yh5A10 ASN 11 HD22 -0.02 -0.06 -0.32 -0.04 7.74 7.30 1yh5A10 ASP 12 H -0.01 0.12 0.11 -0.55 8.40 8.08 1yh5A10 ASP 12 HA -0.01 0.09 0.41 -0.75 4.63 4.37 1yh5A10 ASP 12 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.81 1yh5A10 ASP 12 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.72 1yh5A10 ASP 13 H -0.01 0.03 -0.13 -0.55 8.40 7.74 1yh5A10 ASP 13 HA -0.00 0.28 0.79 -0.75 4.63 4.94 1yh5A10 ASP 13 HB2 -0.00 0.03 0.22 -0.04 2.71 2.92 1yh5A10 ASP 13 HB3 -0.00 0.05 -0.07 -0.04 2.70 2.64 1yh5A10 GLY 14 H -0.01 0.32 -0.14 -0.55 8.43 8.05 1yh5A10 GLY 14 HA2 -0.01 0.21 0.50 -0.51 4.01 4.20 1yh5A10 GLY 14 HA3 -0.02 0.01 0.24 -0.51 4.01 3.73 1yh5A10 LEU 15 H -0.04 0.46 0.18 -0.55 8.37 8.43 1yh5A10 LEU 15 HA -0.02 0.24 0.88 -0.75 4.35 4.69 1yh5A10 LEU 15 HB2 -0.02 0.01 -0.05 -0.04 1.64 1.53 1yh5A10 LEU 15 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.52 1yh5A10 LEU 15 HG -0.06 -0.04 0.13 -0.04 1.64 1.63 1yh5A10 LEU 15 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 1yh5A10 LEU 15 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 1yh5A10 VAL 16 H -0.03 0.84 0.36 -0.55 8.24 8.86 1yh5A10 VAL 16 HA -0.06 0.26 0.82 -0.75 4.13 4.40 1yh5A10 VAL 16 HB -0.04 -0.04 -0.05 -0.04 2.12 1.95 1yh5A10 VAL 16 HG13 -0.03 0.09 -0.03 -0.04 0.97 0.96 1yh5A10 VAL 16 HG23 -0.03 -0.07 -0.13 -0.04 0.95 0.68 1yh5A10 LEU 17 H -0.07 0.46 0.38 -0.55 8.37 8.59 1yh5A10 LEU 17 HA -0.04 0.25 1.00 -0.75 4.35 4.81 1yh5A10 LEU 17 HB2 -0.13 -0.01 0.14 -0.04 1.64 1.60 1yh5A10 LEU 17 HB3 -0.06 0.08 -0.01 -0.04 1.64 1.61 1yh5A10 LEU 17 HG -0.14 -0.02 -0.04 -0.04 1.64 1.39 1yh5A10 LEU 17 HD13 -0.01 0.03 0.09 -0.04 0.93 1.00 1yh5A10 LEU 17 HD23 -0.12 0.04 -0.38 -0.04 0.89 0.39 1yh5A10 ARG 18 H -0.03 0.32 0.22 -0.55 8.46 8.41 1yh5A10 ARG 18 HA -0.09 0.13 0.76 -0.75 4.34 4.39 1yh5A10 ARG 18 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 1yh5A10 ARG 18 HB3 -0.07 0.06 0.08 -0.04 1.80 1.83 1yh5A10 ARG 18 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.47 1yh5A10 ARG 18 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.68 1yh5A10 ARG 18 HD2 -0.14 0.05 -0.07 -0.04 3.22 3.02 1yh5A10 ARG 18 HD3 -0.07 -0.06 -0.24 -0.04 3.22 2.81 1yh5A10 LEU 19 H -0.10 0.47 0.42 -0.55 8.37 8.62 1yh5A10 LEU 19 HA 0.04 0.20 0.87 -0.75 4.35 4.71 1yh5A10 LEU 19 HB2 -0.03 0.09 -0.01 -0.04 1.64 1.64 1yh5A10 LEU 19 HB3 0.00 -0.08 0.01 -0.04 1.64 1.53 1yh5A10 LEU 19 HG 0.04 0.10 0.08 -0.04 1.64 1.83 1yh5A10 LEU 19 HD13 -0.02 0.02 -0.41 -0.04 0.93 0.48 1yh5A10 LEU 19 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.73 1yh5A10 TYR 20 H 0.10 0.35 0.04 -0.55 8.29 8.24 1yh5A10 TYR 20 HA 0.03 0.18 0.33 -0.75 4.56 4.35 1yh5A10 TYR 20 HB2 0.06 0.04 -0.40 -0.04 3.06 2.73 1yh5A10 TYR 20 HB3 0.04 -0.07 -0.05 -0.04 2.98 2.85 1yh5A10 TYR 20 HD2 0.11 -0.01 -0.06 -0.04 7.15 7.16 1yh5A10 TYR 20 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.80 1yh5A10 ILE 21 H -0.15 0.28 0.18 -0.55 8.25 8.01 1yh5A10 ILE 21 HA -0.07 0.09 0.59 -0.75 4.18 4.04 1yh5A10 ILE 21 HB -0.12 -0.11 0.13 -0.04 1.89 1.75 1yh5A10 ILE 21 HG12 -0.06 0.01 -0.08 -0.04 1.49 1.33 1yh5A10 ILE 21 HG13 -0.06 -0.02 -0.08 -0.04 1.21 1.00 1yh5A10 ILE 21 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.62 1yh5A10 ILE 21 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.75 1yh5A10 GLN 22 H -0.07 0.53 0.37 -0.55 8.47 8.76 1yh5A10 GLN 22 HA -0.09 0.16 0.82 -0.75 4.36 4.49 1yh5A10 GLN 22 HB2 0.01 -0.03 0.17 -0.04 2.15 2.26 1yh5A10 GLN 22 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1yh5A10 GLN 22 HG2 -0.03 0.11 -0.12 -0.04 2.40 2.32 1yh5A10 GLN 22 HG3 0.08 0.07 -0.34 -0.04 2.39 2.15 1yh5A10 GLN 22 HE21 0.23 0.01 -0.02 -0.04 6.97 7.15 1yh5A10 GLN 22 HE22 0.15 -0.02 -0.02 -0.04 7.69 7.76 1yh5A10 PRO 23 HA -0.03 -0.21 0.42 -0.51 4.44 4.11 1yh5A10 PRO 23 HB2 -0.02 0.07 -0.18 -0.04 2.28 2.11 1yh5A10 PRO 23 HB3 -0.03 0.21 -0.23 -0.04 2.02 1.93 1yh5A10 PRO 23 HG2 -0.04 0.06 -0.02 -0.04 2.03 1.99 1yh5A10 PRO 23 HG3 -0.05 0.06 -0.05 -0.04 2.03 1.95 1yh5A10 PRO 23 HD2 -0.06 0.18 0.12 -0.04 3.68 3.88 1yh5A10 PRO 23 HD3 -0.09 0.15 -0.08 -0.04 3.65 3.59 1yh5A10 LYS 24 H -0.01 0.04 0.05 -0.55 8.42 7.94 1yh5A10 LYS 24 HA -0.01 0.02 0.36 -0.75 4.32 3.94 1yh5A10 LYS 24 HB2 -0.00 0.05 0.20 -0.04 1.87 2.07 1yh5A10 LYS 24 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 1yh5A10 LYS 24 HG2 -0.01 0.00 -0.14 -0.04 1.46 1.28 1yh5A10 LYS 24 HG3 -0.01 -0.25 -0.96 -0.04 1.46 0.20 1yh5A10 LYS 24 HD2 -0.00 0.29 -0.25 -0.04 1.69 1.69 1yh5A10 LYS 24 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1yh5A10 LYS 24 HE2 -0.01 -0.07 -0.16 -0.04 2.99 2.71 1yh5A10 LYS 24 HE3 -0.00 0.04 -0.10 -0.04 2.99 2.88 1yh5A10 ALA 25 H -0.01 -0.05 -0.57 -0.55 8.40 7.22 1yh5A10 ALA 25 HA 0.00 0.15 0.49 -0.75 4.34 4.24 1yh5A10 ALA 25 HB3 -0.00 0.04 0.03 -0.04 1.41 1.44 1yh5A10 SER 26 H -0.01 -0.09 -0.63 -0.55 8.46 7.19 1yh5A10 SER 26 HA -0.00 -0.02 0.27 -0.75 4.49 3.98 1yh5A10 SER 26 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 1yh5A10 SER 26 HB3 0.00 0.04 -0.40 -0.04 3.93 3.53 1yh5A10 ARG 27 H -0.00 0.54 -0.36 -0.55 8.46 8.09 1yh5A10 ARG 27 HA 0.00 0.05 0.51 -0.75 4.34 4.15 1yh5A10 ARG 27 HB2 0.00 0.03 -0.02 -0.04 1.90 1.87 1yh5A10 ARG 27 HB3 0.01 0.01 0.05 -0.04 1.80 1.82 1yh5A10 ARG 27 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.61 1yh5A10 ARG 27 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 1yh5A10 ARG 27 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1yh5A10 ARG 27 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1yh5A10 ASP 28 H 0.00 0.07 0.08 -0.55 8.40 8.01 1yh5A10 ASP 28 HA -0.02 0.02 0.30 -0.75 4.63 4.17 1yh5A10 ASP 28 HB2 0.03 0.14 0.04 -0.04 2.71 2.87 1yh5A10 ASP 28 HB3 0.02 -0.09 0.16 -0.04 2.70 2.75 1yh5A10 SER 29 H -0.06 0.03 0.15 -0.55 8.46 8.04 1yh5A10 SER 29 HA -0.15 -0.25 0.55 -0.75 4.49 3.89 1yh5A10 SER 29 HB2 -0.66 -0.03 0.11 -0.04 3.95 3.32 1yh5A10 SER 29 HB3 -0.68 0.15 0.24 -0.04 3.93 3.60 1yh5A10 ILE 30 H -0.06 -0.02 0.23 -0.55 8.25 7.85 1yh5A10 ILE 30 HA 0.07 0.08 0.42 -0.75 4.18 3.99 1yh5A10 ILE 30 HB 0.15 0.17 -0.14 -0.04 1.89 2.03 1yh5A10 ILE 30 HG12 0.18 0.03 0.03 -0.04 1.49 1.69 1yh5A10 ILE 30 HG13 0.29 -0.10 -0.04 -0.04 1.21 1.32 1yh5A10 ILE 30 HG23 0.08 -0.02 0.01 -0.04 0.93 0.96 1yh5A10 ILE 30 HD13 0.24 0.01 -0.04 -0.04 0.88 1.05 1yh5A10 VAL 31 H 0.03 0.10 -0.02 -0.55 8.24 7.81 1yh5A10 VAL 31 HA 0.03 0.24 0.71 -0.75 4.13 4.35 1yh5A10 VAL 31 HB 0.03 -0.04 -0.07 -0.04 2.12 2.00 1yh5A10 VAL 31 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 1yh5A10 VAL 31 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 1yh5A10 GLY 32 H 0.05 0.04 -0.04 -0.55 8.43 7.93 1yh5A10 GLY 32 HA2 0.04 0.21 0.62 -0.51 4.01 4.37 1yh5A10 GLY 32 HA3 0.05 0.04 0.34 -0.51 4.01 3.93 1yh5A10 LEU 33 H 0.07 0.19 -0.13 -0.55 8.37 7.95 1yh5A10 LEU 33 HA 0.08 0.04 0.46 -0.75 4.35 4.18 1yh5A10 LEU 33 HB2 0.07 -0.01 0.10 -0.04 1.64 1.75 1yh5A10 LEU 33 HB3 0.06 0.02 0.19 -0.04 1.64 1.87 1yh5A10 LEU 33 HG 0.05 0.00 0.01 -0.04 1.64 1.67 1yh5A10 LEU 33 HD13 0.06 0.01 -0.18 -0.04 0.93 0.79 1yh5A10 LEU 33 HD23 0.10 -0.01 0.00 -0.04 0.89 0.95 1yh5A10 HIS 34 H 0.12 0.41 0.52 -0.55 8.41 8.92 1yh5A10 HIS 34 HA 0.02 0.09 0.76 -0.75 4.63 4.75 1yh5A10 HIS 34 HB2 0.02 -0.03 -0.24 -0.04 3.26 2.97 1yh5A10 HIS 34 HB3 0.01 0.13 0.03 -0.04 3.20 3.33 1yh5A10 HIS 34 HD2 0.01 0.05 0.07 -0.04 6.97 7.05 1yh5A10 HIS 34 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65 1yh5A10 GLY 35 H -1.48 0.07 0.11 -0.55 8.43 6.57 1yh5A10 GLY 35 HA2 -0.16 0.10 0.31 -0.51 4.01 3.75 1yh5A10 GLY 35 HA3 -0.36 0.05 0.34 -0.51 4.01 3.53 1yh5A10 ASP 36 H -0.06 0.24 -0.01 -0.55 8.40 8.02 1yh5A10 ASP 36 HA 0.01 0.11 0.30 -0.75 4.63 4.29 1yh5A10 ASP 36 HB2 0.07 -0.09 -0.21 -0.04 2.71 2.44 1yh5A10 ASP 36 HB3 0.08 0.23 0.23 -0.04 2.70 3.20 1yh5A10 GLU 37 H 0.03 0.92 -0.55 -0.55 8.60 8.45 1yh5A10 GLU 37 HA 0.03 -0.01 0.27 -0.75 4.29 3.83 1yh5A10 GLU 37 HB2 0.00 -0.05 -0.47 -0.04 2.09 1.53 1yh5A10 GLU 37 HB3 0.02 -0.06 -0.20 -0.04 1.99 1.71 1yh5A10 GLU 37 HG2 0.10 -0.03 -0.25 -0.04 2.34 2.11 1yh5A10 GLU 37 HG3 0.06 0.16 0.14 -0.04 2.34 2.65 1yh5A10 VAL 38 H 0.05 0.26 0.00 -0.55 8.24 8.00 1yh5A10 VAL 38 HA 0.08 0.15 0.79 -0.75 4.13 4.39 1yh5A10 VAL 38 HB 0.07 0.00 0.25 -0.04 2.12 2.40 1yh5A10 VAL 38 HG13 0.09 -0.00 -0.05 -0.04 0.97 0.97 1yh5A10 VAL 38 HG23 0.05 0.07 0.03 -0.04 0.95 1.06 1yh5A10 LYS 39 H 0.09 0.29 0.23 -0.55 8.42 8.47 1yh5A10 LYS 39 HA 0.17 0.30 0.60 -0.75 4.32 4.64 1yh5A10 LYS 39 HB2 0.15 0.07 0.10 -0.04 1.87 2.15 1yh5A10 LYS 39 HB3 0.11 0.09 0.10 -0.04 1.79 2.05 1yh5A10 LYS 39 HG2 0.07 -0.11 0.11 -0.04 1.46 1.49 1yh5A10 LYS 39 HG3 0.06 -0.10 -0.22 -0.04 1.46 1.16 1yh5A10 LYS 39 HD2 0.05 0.13 0.05 -0.04 1.69 1.87 1yh5A10 LYS 39 HD3 0.04 -0.05 -0.19 -0.04 1.68 1.45 1yh5A10 LYS 39 HE2 0.06 -0.01 -0.07 -0.04 2.99 2.94 1yh5A10 LYS 39 HE3 0.07 0.05 -0.02 -0.04 2.99 3.06 1yh5A10 VAL 40 H 0.05 0.60 0.31 -0.55 8.24 8.66 1yh5A10 VAL 40 HA -0.03 -0.09 0.74 -0.75 4.13 3.99 1yh5A10 VAL 40 HB -0.05 -0.02 -0.09 -0.04 2.12 1.92 1yh5A10 VAL 40 HG13 -0.27 -0.06 0.01 -0.04 0.97 0.61 1yh5A10 VAL 40 HG23 0.03 0.05 -0.29 -0.04 0.95 0.70 1yh5A10 ALA 41 H -0.15 0.12 0.22 -0.55 8.40 8.05 1yh5A10 ALA 41 HA -0.07 0.03 0.68 -0.75 4.34 4.22 1yh5A10 ALA 41 HB3 -0.04 0.05 -0.09 -0.04 1.41 1.29 1yh5A10 ILE 42 H -0.06 0.08 0.11 -0.55 8.25 7.82 1yh5A10 ILE 42 HA -0.09 0.24 0.74 -0.75 4.18 4.31 1yh5A10 ILE 42 HB 0.00 -0.02 0.04 -0.04 1.89 1.87 1yh5A10 ILE 42 HG12 -0.24 0.14 -0.50 -0.04 1.49 0.85 1yh5A10 ILE 42 HG13 -0.10 -0.10 -0.35 -0.04 1.21 0.62 1yh5A10 ILE 42 HG23 -0.02 0.02 0.08 -0.04 0.93 0.97 1yh5A10 ILE 42 HD13 -0.03 0.03 -0.18 -0.04 0.88 0.66 1yh5A10 THR 43 H -0.03 0.07 0.11 -0.55 8.28 7.88 1yh5A10 THR 43 HA -0.01 -0.28 0.43 -0.75 4.39 3.77 1yh5A10 THR 43 HB -0.00 0.02 0.17 -0.04 4.32 4.47 1yh5A10 THR 43 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.95 1yh5A10 ALA 44 H 0.00 -0.16 -1.13 -0.55 8.40 6.57 1yh5A10 ALA 44 HA 0.02 0.21 0.89 -0.75 4.34 4.71 1yh5A10 ALA 44 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1yh5A10 PRO 45 HA -0.02 0.11 0.32 -0.51 4.44 4.34 1yh5A10 PRO 45 HB2 -0.02 -0.12 0.07 -0.04 2.28 2.17 1yh5A10 PRO 45 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 1yh5A10 PRO 45 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1yh5A10 PRO 45 HG3 -0.01 0.11 0.10 -0.04 2.03 2.20 1yh5A10 PRO 45 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 1yh5A10 PRO 45 HD3 0.00 0.29 0.24 -0.04 3.65 4.14 1yh5A10 PRO 46 HA -0.03 0.14 0.35 -0.51 4.44 4.38 1yh5A10 PRO 46 HB2 -0.03 0.02 0.05 -0.04 2.28 2.28 1yh5A10 PRO 46 HB3 -0.04 0.06 0.08 -0.04 2.02 2.08 1yh5A10 PRO 46 HG2 -0.02 0.08 0.04 -0.04 2.03 2.08 1yh5A10 PRO 46 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 1yh5A10 PRO 46 HD2 -0.02 0.10 0.13 -0.04 3.68 3.85 1yh5A10 PRO 46 HD3 -0.02 0.13 0.21 -0.04 3.65 3.92 1yh5A10 VAL 47 H -0.03 0.08 -1.02 -0.55 8.24 6.73 1yh5A10 VAL 47 HA -0.02 0.10 0.35 -0.75 4.13 3.80 1yh5A10 VAL 47 HB -0.05 -0.28 0.23 -0.04 2.12 1.98 1yh5A10 VAL 47 HG13 -0.03 -0.00 0.05 -0.04 0.97 0.94 1yh5A10 VAL 47 HG23 -0.02 0.07 -0.00 -0.04 0.95 0.96 1yh5A10 ASP 48 H -0.02 0.23 0.29 -0.55 8.40 8.35 1yh5A10 ASP 48 HA -0.03 0.07 0.36 -0.75 4.63 4.28 1yh5A10 ASP 48 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 1yh5A10 ASP 48 HB3 -0.02 0.10 0.18 -0.04 2.70 2.92 1yh5A10 GLY 49 H -0.03 -0.14 -0.84 -0.55 8.43 6.87 1yh5A10 GLY 49 HA2 -0.03 0.21 0.66 -0.51 4.01 4.35 1yh5A10 GLY 49 HA3 -0.03 0.03 0.22 -0.51 4.01 3.72 1yh5A10 GLN 50 H -0.06 -0.03 0.02 -0.55 8.47 7.86 1yh5A10 GLN 50 HA -0.16 0.22 0.85 -0.75 4.36 4.51 1yh5A10 GLN 50 HB2 -0.08 -0.05 0.11 -0.04 2.15 2.09 1yh5A10 GLN 50 HB3 -0.17 0.04 0.03 -0.04 2.02 1.88 1yh5A10 GLN 50 HG2 -0.07 0.08 -0.05 -0.04 2.40 2.32 1yh5A10 GLN 50 HG3 -0.05 -0.11 -0.12 -0.04 2.39 2.07 1yh5A10 GLN 50 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1yh5A10 GLN 50 HE22 -0.01 0.04 0.01 -0.04 7.69 7.68 1yh5A10 ALA 51 H -0.07 0.35 0.18 -0.55 8.40 8.31 1yh5A10 ALA 51 HA -0.06 0.04 0.32 -0.75 4.34 3.88 1yh5A10 ALA 51 HB3 -0.04 -0.01 -0.20 -0.04 1.41 1.13 1yh5A10 ASN 52 H -0.05 0.27 -0.35 -0.55 8.53 7.85 1yh5A10 ASN 52 HA -0.02 0.03 0.25 -0.75 4.76 4.27 1yh5A10 ASN 52 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.80 1yh5A10 ASN 52 HB3 -0.03 0.04 0.05 -0.04 2.79 2.81 1yh5A10 ASN 52 HD21 -0.01 -0.06 -0.11 -0.04 7.03 6.81 1yh5A10 ASN 52 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.64 1yh5A10 SER 53 H -0.09 0.15 -0.70 -0.55 8.46 7.27 1yh5A10 SER 53 HA -0.00 0.03 0.35 -0.75 4.49 4.12 1yh5A10 SER 53 HB2 -0.11 0.11 0.12 -0.04 3.95 4.03 1yh5A10 SER 53 HB3 -0.28 -0.01 0.18 -0.04 3.93 3.78 1yh5A10 HIS 54 H -0.27 0.43 0.02 -0.55 8.41 8.05 1yh5A10 HIS 54 HA 0.07 -0.00 0.34 -0.75 4.63 4.28 1yh5A10 HIS 54 HB2 0.01 0.08 0.07 -0.04 3.26 3.38 1yh5A10 HIS 54 HB3 0.04 -0.03 0.06 -0.04 3.20 3.22 1yh5A10 HIS 54 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1yh5A10 HIS 54 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 1yh5A10 LEU 55 H 0.07 0.41 -0.72 -0.55 8.37 7.58 1yh5A10 LEU 55 HA 0.07 -0.03 0.31 -0.75 4.35 3.95 1yh5A10 LEU 55 HB2 0.01 0.15 -0.00 -0.04 1.64 1.76 1yh5A10 LEU 55 HB3 0.03 0.11 0.12 -0.04 1.64 1.86 1yh5A10 LEU 55 HG 0.03 -0.02 -0.21 -0.04 1.64 1.40 1yh5A10 LEU 55 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1yh5A10 LEU 55 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 1yh5A10 VAL 56 H 0.05 0.60 0.05 -0.55 8.24 8.39 1yh5A10 VAL 56 HA 0.06 0.01 0.34 -0.75 4.13 3.78 1yh5A10 VAL 56 HB 0.04 0.10 0.13 -0.04 2.12 2.35 1yh5A10 VAL 56 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 1yh5A10 VAL 56 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1yh5A10 LYS 57 H 0.10 0.70 -0.12 -0.55 8.42 8.55 1yh5A10 LYS 57 HA 0.07 0.02 0.36 -0.75 4.32 4.01 1yh5A10 LYS 57 HB2 0.13 0.07 -0.02 -0.04 1.87 2.01 1yh5A10 LYS 57 HB3 0.17 0.01 0.05 -0.04 1.79 1.97 1yh5A10 LYS 57 HG2 0.05 -0.00 -0.04 -0.04 1.46 1.42 1yh5A10 LYS 57 HG3 0.06 -0.01 0.00 -0.04 1.46 1.48 1yh5A10 LYS 57 HD2 0.15 -0.03 -0.06 -0.04 1.69 1.71 1yh5A10 LYS 57 HD3 0.06 0.01 -0.06 -0.04 1.68 1.64 1yh5A10 LYS 57 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 1yh5A10 LYS 57 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 1yh5A10 PHE 58 H 0.25 0.73 -0.15 -0.55 8.34 8.62 1yh5A10 PHE 58 HA 0.03 -0.01 0.40 -0.75 4.62 4.29 1yh5A10 PHE 58 HB2 0.04 0.15 0.19 -0.04 3.15 3.49 1yh5A10 PHE 58 HB3 0.05 0.02 0.19 -0.04 3.06 3.27 1yh5A10 PHE 58 HD2 0.03 0.02 -0.06 -0.04 7.28 7.22 1yh5A10 PHE 58 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 1yh5A10 PHE 58 HZ 0.01 0.05 -0.08 -0.04 7.32 7.26 1yh5A10 LEU 59 H 0.27 0.54 -0.04 -0.55 8.37 8.59 1yh5A10 LEU 59 HA 0.21 -0.01 0.36 -0.75 4.35 4.16 1yh5A10 LEU 59 HB2 0.10 0.07 0.03 -0.04 1.64 1.80 1yh5A10 LEU 59 HB3 0.09 -0.03 -0.06 -0.04 1.64 1.61 1yh5A10 LEU 59 HG 0.28 -0.04 0.04 -0.04 1.64 1.88 1yh5A10 LEU 59 HD13 0.05 0.00 -0.13 -0.04 0.93 0.82 1yh5A10 LEU 59 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.98 1yh5A10 GLY 60 H 0.08 0.65 -0.42 -0.55 8.43 8.19 1yh5A10 GLY 60 HA2 0.06 -0.17 0.11 -0.51 4.01 3.50 1yh5A10 GLY 60 HA3 0.04 0.08 0.28 -0.51 4.01 3.90 1yh5A10 LYS 61 H -0.03 0.64 -0.06 -0.55 8.42 8.41 1yh5A10 LYS 61 HA -0.04 0.05 0.52 -0.75 4.32 4.10 1yh5A10 LYS 61 HB2 -0.17 0.11 0.21 -0.04 1.87 1.99 1yh5A10 LYS 61 HB3 -0.12 -0.04 0.02 -0.04 1.79 1.60 1yh5A10 LYS 61 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.40 1yh5A10 LYS 61 HG3 -0.03 0.07 0.07 -0.04 1.46 1.54 1yh5A10 LYS 61 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1yh5A10 LYS 61 HD3 -0.07 -0.02 0.01 -0.04 1.68 1.56 1yh5A10 LYS 61 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1yh5A10 LYS 61 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1yh5A10 GLN 62 H -0.16 0.58 0.02 -0.55 8.47 8.36 1yh5A10 GLN 62 HA -0.18 0.00 0.40 -0.75 4.36 3.83 1yh5A10 GLN 62 HB2 -0.01 0.02 0.14 -0.04 2.15 2.26 1yh5A10 GLN 62 HB3 -0.11 -0.03 -0.02 -0.04 2.02 1.82 1yh5A10 GLN 62 HG2 -0.54 0.02 0.06 -0.04 2.40 1.90 1yh5A10 GLN 62 HG3 -0.34 -0.07 -0.04 -0.04 2.39 1.90 1yh5A10 GLN 62 HE21 -0.07 -0.01 0.00 -0.04 6.97 6.85 1yh5A10 GLN 62 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.59 1yh5A10 PHE 63 H 0.15 0.74 -0.19 -0.55 8.34 8.48 1yh5A10 PHE 63 HA -0.02 0.16 0.85 -0.75 4.62 4.86 1yh5A10 PHE 63 HB2 -0.01 0.18 0.05 -0.04 3.15 3.33 1yh5A10 PHE 63 HB3 -0.01 -0.07 0.06 -0.04 3.06 3.01 1yh5A10 PHE 63 HD2 -0.00 -0.01 -0.01 -0.04 7.28 7.22 1yh5A10 PHE 63 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.26 1yh5A10 PHE 63 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 1yh5A10 ARG 64 H 0.02 0.13 -0.54 -0.55 8.46 7.51 1yh5A10 ARG 64 HA 0.01 0.01 0.44 -0.75 4.34 4.05 1yh5A10 ARG 64 HB2 -0.02 0.06 -0.23 -0.04 1.90 1.68 1yh5A10 ARG 64 HB3 0.02 -0.13 0.26 -0.04 1.80 1.91 1yh5A10 ARG 64 HG2 -0.01 -0.09 0.03 -0.04 1.67 1.56 1yh5A10 ARG 64 HG3 0.00 -0.01 0.12 -0.04 1.67 1.75 1yh5A10 ARG 64 HD2 -0.03 0.24 0.10 -0.04 3.22 3.49 1yh5A10 ARG 64 HD3 -0.03 -0.09 0.01 -0.04 3.22 3.07 1yh5A10 VAL 65 H 0.08 0.31 -0.08 -0.55 8.24 8.00 1yh5A10 VAL 65 HA 0.03 0.22 0.81 -0.75 4.13 4.44 1yh5A10 VAL 65 HB 0.02 -0.20 0.10 -0.04 2.12 2.00 1yh5A10 VAL 65 HG13 0.07 0.11 -0.24 -0.04 0.97 0.87 1yh5A10 VAL 65 HG23 0.07 -0.02 -0.24 -0.04 0.95 0.72 1yh5A10 ALA 66 H 0.02 0.26 0.17 -0.55 8.40 8.30 1yh5A10 ALA 66 HA 0.02 0.14 0.36 -0.75 4.34 4.11 1yh5A10 ALA 66 HB3 0.02 0.05 -0.05 -0.04 1.41 1.38 1yh5A10 LYS 67 H 0.01 0.21 0.14 -0.55 8.42 8.24 1yh5A10 LYS 67 HA 0.00 0.19 0.45 -0.75 4.32 4.21 1yh5A10 LYS 67 HB2 0.00 0.08 0.10 -0.04 1.87 2.01 1yh5A10 LYS 67 HB3 0.01 -0.02 0.15 -0.04 1.79 1.89 1yh5A10 LYS 67 HG2 0.01 -0.12 0.09 -0.04 1.46 1.39 1yh5A10 LYS 67 HG3 0.00 0.10 -0.21 -0.04 1.46 1.31 1yh5A10 LYS 67 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1yh5A10 LYS 67 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1yh5A10 LYS 67 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1yh5A10 LYS 67 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1yh5A10 SER 68 H 0.01 -0.02 -0.50 -0.55 8.46 7.40 1yh5A10 SER 68 HA 0.00 0.06 0.36 -0.75 4.49 4.16 1yh5A10 SER 68 HB2 0.00 0.03 0.07 -0.04 3.95 4.02 1yh5A10 SER 68 HB3 0.01 -0.08 0.04 -0.04 3.93 3.85 1yh5A10 GLN 69 H 0.00 0.38 -0.25 -0.55 8.47 8.05 1yh5A10 GLN 69 HA -0.01 0.17 0.85 -0.75 4.36 4.62 1yh5A10 GLN 69 HB2 0.00 -0.20 0.08 -0.04 2.15 1.99 1yh5A10 GLN 69 HB3 -0.01 0.14 0.21 -0.04 2.02 2.32 1yh5A10 GLN 69 HG2 -0.00 0.01 -0.00 -0.04 2.40 2.37 1yh5A10 GLN 69 HG3 0.00 -0.26 -0.45 -0.04 2.39 1.64 1yh5A10 GLN 69 HE21 0.01 -0.23 0.04 -0.04 6.97 6.75 1yh5A10 GLN 69 HE22 0.01 0.15 0.19 -0.04 7.69 8.00 1yh5A10 VAL 70 H -0.01 0.40 0.22 -0.55 8.24 8.31 1yh5A10 VAL 70 HA -0.04 0.13 0.64 -0.75 4.13 4.11 1yh5A10 VAL 70 HB -0.00 -0.12 -0.29 -0.04 2.12 1.67 1yh5A10 VAL 70 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.65 1yh5A10 VAL 70 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 1yh5A10 VAL 71 H -0.03 0.23 0.17 -0.55 8.24 8.05 1yh5A10 VAL 71 HA -0.02 0.13 0.84 -0.75 4.13 4.33 1yh5A10 VAL 71 HB -0.02 -0.07 0.06 -0.04 2.12 2.04 1yh5A10 VAL 71 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.82 1yh5A10 VAL 71 HG23 -0.01 0.10 -0.35 -0.04 0.95 0.64 1yh5A10 ILE 72 H -0.01 0.17 0.08 -0.55 8.25 7.94 1yh5A10 ILE 72 HA -0.02 0.12 0.61 -0.75 4.18 4.14 1yh5A10 ILE 72 HB -0.01 0.00 0.12 -0.04 1.89 1.96 1yh5A10 ILE 72 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.42 1yh5A10 ILE 72 HG13 -0.01 -0.04 -0.04 -0.04 1.21 1.07 1yh5A10 ILE 72 HG23 -0.02 0.02 -0.23 -0.04 0.93 0.66 1yh5A10 ILE 72 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.78 1yh5A10 GLU 73 H -0.03 0.44 0.32 -0.55 8.60 8.79 1yh5A10 GLU 73 HA -0.02 0.14 0.64 -0.75 4.29 4.30 1yh5A10 GLU 73 HB2 -0.03 -0.06 0.04 -0.04 2.09 2.00 1yh5A10 GLU 73 HB3 -0.02 -0.00 -0.05 -0.04 1.99 1.88 1yh5A10 GLU 73 HG2 -0.03 0.09 -0.11 -0.04 2.34 2.26 1yh5A10 GLU 73 HG3 -0.03 -0.05 -0.15 -0.04 2.34 2.07 1yh5A10 LYS 74 H -0.02 0.21 0.26 -0.55 8.42 8.31 1yh5A10 LYS 74 HA -0.00 0.16 0.60 -0.75 4.32 4.32 1yh5A10 LYS 74 HB2 -0.00 0.01 -0.04 -0.04 1.87 1.80 1yh5A10 LYS 74 HB3 0.01 -0.06 0.17 -0.04 1.79 1.87 1yh5A10 LYS 74 HG2 -0.00 0.28 -0.24 -0.04 1.46 1.46 1yh5A10 LYS 74 HG3 -0.01 -0.16 -0.56 -0.04 1.46 0.69 1yh5A10 LYS 74 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.58 1yh5A10 LYS 74 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1yh5A10 LYS 74 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 1yh5A10 LYS 74 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.90 1yh5A10 GLY 75 H 0.02 0.09 0.22 -0.55 8.43 8.21 1yh5A10 GLY 75 HA2 0.04 0.17 0.47 -0.51 4.01 4.19 1yh5A10 GLY 75 HA3 -0.00 0.22 0.99 -0.51 4.01 4.70 1yh5A10 GLU 76 H 0.01 0.04 0.14 -0.55 8.60 8.24 1yh5A10 GLU 76 HA -0.01 0.10 0.32 -0.75 4.29 3.95 1yh5A10 GLU 76 HB2 0.00 0.03 -0.01 -0.04 2.09 2.08 1yh5A10 GLU 76 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 1yh5A10 GLU 76 HG2 0.01 -0.11 0.14 -0.04 2.34 2.34 1yh5A10 GLU 76 HG3 0.00 0.07 0.04 -0.04 2.34 2.41 1yh5A10 LEU 77 H 0.02 -0.03 -0.70 -0.55 8.37 7.11 1yh5A10 LEU 77 HA -0.00 0.11 0.57 -0.75 4.35 4.27 1yh5A10 LEU 77 HB2 0.03 0.03 0.03 -0.04 1.64 1.69 1yh5A10 LEU 77 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 1yh5A10 LEU 77 HG 0.01 0.02 0.01 -0.04 1.64 1.64 1yh5A10 LEU 77 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1yh5A10 LEU 77 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 1yh5A10 GLY 78 H -0.01 0.61 -0.35 -0.55 8.43 8.13 1yh5A10 GLY 78 HA2 -0.04 0.03 0.18 -0.51 4.01 3.68 1yh5A10 GLY 78 HA3 -0.05 0.04 0.48 -0.51 4.01 3.98 1yh5A10 ARG 79 H -0.11 0.07 0.05 -0.55 8.46 7.92 1yh5A10 ARG 79 HA -0.28 -0.17 0.48 -0.75 4.34 3.62 1yh5A10 ARG 79 HB2 -0.43 -0.09 0.16 -0.04 1.90 1.49 1yh5A10 ARG 79 HB3 -0.86 0.27 0.11 -0.04 1.80 1.29 1yh5A10 ARG 79 HG2 -0.12 0.07 -0.55 -0.04 1.67 1.04 1yh5A10 ARG 79 HG3 -0.19 0.02 -0.05 -0.04 1.67 1.41 1yh5A10 ARG 79 HD2 -0.22 0.21 0.03 -0.04 3.22 3.20 1yh5A10 ARG 79 HD3 -0.12 -0.13 0.05 -0.04 3.22 2.99 1yh5A10 HIS 80 H 0.04 0.15 0.31 -0.55 8.41 8.36 1yh5A10 HIS 80 HA 0.17 0.29 0.69 -0.75 4.63 5.03 1yh5A10 HIS 80 HB2 0.22 -0.04 0.19 -0.04 3.26 3.59 1yh5A10 HIS 80 HB3 0.07 -0.06 0.25 -0.04 3.20 3.41 1yh5A10 HIS 80 HD2 0.18 0.02 0.03 -0.04 6.97 7.15 1yh5A10 HIS 80 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.67 1yh5A10 LYS 81 H -0.12 0.49 0.36 -0.55 8.42 8.60 1yh5A10 LYS 81 HA -0.08 0.04 0.64 -0.75 4.32 4.17 1yh5A10 LYS 81 HB2 -0.04 0.12 0.15 -0.04 1.87 2.06 1yh5A10 LYS 81 HB3 -0.03 0.04 -0.24 -0.04 1.79 1.52 1yh5A10 LYS 81 HG2 -0.05 0.18 -0.22 -0.04 1.46 1.33 1yh5A10 LYS 81 HG3 -0.05 -0.03 -0.24 -0.04 1.46 1.09 1yh5A10 LYS 81 HD2 -0.03 -0.05 -0.17 -0.04 1.69 1.40 1yh5A10 LYS 81 HD3 -0.03 0.03 -0.16 -0.04 1.68 1.49 1yh5A10 LYS 81 HE2 -0.04 0.00 -0.35 -0.04 2.99 2.56 1yh5A10 LYS 81 HE3 -0.04 -0.09 -0.15 -0.04 2.99 2.68 1yh5A10 GLN 82 H -0.06 0.32 0.23 -0.55 8.47 8.42 1yh5A10 GLN 82 HA -0.08 0.43 1.05 -0.75 4.36 5.00 1yh5A10 GLN 82 HB2 -0.07 0.04 -0.10 -0.04 2.15 1.97 1yh5A10 GLN 82 HB3 -0.05 -0.13 0.06 -0.04 2.02 1.86 1yh5A10 GLN 82 HG2 -0.04 -0.04 -0.29 -0.04 2.40 1.98 1yh5A10 GLN 82 HG3 -0.05 0.04 -0.04 -0.04 2.39 2.30 1yh5A10 GLN 82 HE21 -0.03 -0.01 -0.15 -0.04 6.97 6.74 1yh5A10 GLN 82 HE22 -0.02 0.03 -0.11 -0.04 7.69 7.55 1yh5A10 ILE 83 H -0.06 0.45 0.31 -0.55 8.25 8.40 1yh5A10 ILE 83 HA -0.05 0.22 0.94 -0.75 4.18 4.55 1yh5A10 ILE 83 HB -0.09 0.01 0.01 -0.04 1.89 1.79 1yh5A10 ILE 83 HG12 -0.04 -0.02 -0.22 -0.04 1.49 1.17 1yh5A10 ILE 83 HG13 -0.04 0.16 -0.52 -0.04 1.21 0.77 1yh5A10 ILE 83 HG23 -0.06 0.02 -0.19 -0.04 0.93 0.67 1yh5A10 ILE 83 HD13 -0.05 0.05 -0.27 -0.04 0.88 0.57 1yh5A10 LYS 84 H -0.05 0.48 0.24 -0.55 8.42 8.53 1yh5A10 LYS 84 HA -0.06 0.13 0.67 -0.75 4.32 4.31 1yh5A10 LYS 84 HB2 -0.03 -0.04 -0.02 -0.04 1.87 1.74 1yh5A10 LYS 84 HB3 -0.03 0.04 0.15 -0.04 1.79 1.91 1yh5A10 LYS 84 HG2 -0.03 0.04 -0.39 -0.04 1.46 1.03 1yh5A10 LYS 84 HG3 -0.03 -0.03 -0.28 -0.04 1.46 1.08 1yh5A10 LYS 84 HD2 -0.02 -0.01 -0.13 -0.04 1.69 1.49 1yh5A10 LYS 84 HD3 -0.02 0.03 -0.10 -0.04 1.68 1.55 1yh5A10 LYS 84 HE2 -0.02 0.04 -0.21 -0.04 2.99 2.76 1yh5A10 LYS 84 HE3 -0.02 -0.03 -0.22 -0.04 2.99 2.68 1yh5A10 ILE 85 H -0.09 0.66 0.25 -0.55 8.25 8.51 1yh5A10 ILE 85 HA -0.09 0.15 0.60 -0.75 4.18 4.09 1yh5A10 ILE 85 HB -0.14 -0.04 0.23 -0.04 1.89 1.90 1yh5A10 ILE 85 HG12 -0.23 0.11 0.04 -0.04 1.49 1.37 1yh5A10 ILE 85 HG13 -0.57 -0.02 -0.03 -0.04 1.21 0.55 1yh5A10 ILE 85 HG23 -0.13 0.01 -0.16 -0.04 0.93 0.60 1yh5A10 ILE 85 HD13 -0.21 -0.02 -0.25 -0.04 0.88 0.35 1yh5A10 ILE 86 H -0.03 0.58 0.23 -0.55 8.25 8.49 1yh5A10 ILE 86 HA -0.02 0.02 0.72 -0.75 4.18 4.15 1yh5A10 ILE 86 HB -0.01 0.02 0.25 -0.04 1.89 2.11 1yh5A10 ILE 86 HG12 -0.02 -0.14 -0.12 -0.04 1.49 1.17 1yh5A10 ILE 86 HG13 -0.02 0.24 0.02 -0.04 1.21 1.41 1yh5A10 ILE 86 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1yh5A10 ILE 86 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 1yh5A10 ASN 87 H -0.00 0.50 0.36 -0.55 8.53 8.84 1yh5A10 ASN 87 HA 0.01 -0.02 0.38 -0.75 4.76 4.37 1yh5A10 ASN 87 HB2 0.00 0.03 -0.02 -0.04 2.88 2.85 1yh5A10 ASN 87 HB3 0.01 0.03 0.10 -0.04 2.79 2.89 1yh5A10 ASN 87 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 1yh5A10 ASN 87 HD22 -0.00 -0.08 0.05 -0.04 7.74 7.66 1yh5A10 PRO 88 HA 0.06 0.10 0.26 -0.51 4.44 4.36 1yh5A10 PRO 88 HB2 0.08 -0.04 0.06 -0.04 2.28 2.34 1yh5A10 PRO 88 HB3 0.17 0.03 0.07 -0.04 2.02 2.25 1yh5A10 PRO 88 HG2 0.06 0.02 -0.04 -0.04 2.03 2.03 1yh5A10 PRO 88 HG3 0.07 -0.00 -0.05 -0.04 2.03 2.00 1yh5A10 PRO 88 HD2 0.03 0.13 0.06 -0.04 3.68 3.85 1yh5A10 PRO 88 HD3 0.02 0.08 0.04 -0.04 3.65 3.74 1yh5A10 GLN 89 H 0.06 0.12 0.08 -0.55 8.47 8.19 1yh5A10 GLN 89 HA 0.02 0.10 0.65 -0.75 4.36 4.37 1yh5A10 GLN 89 HB2 0.03 0.15 0.13 -0.04 2.15 2.41 1yh5A10 GLN 89 HB3 0.01 -0.10 0.04 -0.04 2.02 1.92 1yh5A10 GLN 89 HG2 0.02 0.07 0.18 -0.04 2.40 2.63 1yh5A10 GLN 89 HG3 0.03 0.06 -0.29 -0.04 2.39 2.14 1yh5A10 GLN 89 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 1yh5A10 GLN 89 HE22 0.01 -0.09 0.01 -0.04 7.69 7.58 1yh5A10 GLN 90 H 0.02 0.36 0.19 -0.55 8.47 8.49 1yh5A10 GLN 90 HA -0.01 0.14 0.73 -0.75 4.36 4.46 1yh5A10 GLN 90 HB2 -0.02 0.04 -0.03 -0.04 2.15 2.10 1yh5A10 GLN 90 HB3 -0.03 -0.08 0.07 -0.04 2.02 1.94 1yh5A10 GLN 90 HG2 -0.01 0.06 -0.02 -0.04 2.40 2.39 1yh5A10 GLN 90 HG3 -0.00 -0.05 -0.62 -0.04 2.39 1.67 1yh5A10 GLN 90 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.90 1yh5A10 GLN 90 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.59 1yh5A10 ILE 91 H -0.05 0.10 0.03 -0.55 8.25 7.78 1yh5A10 ILE 91 HA -0.08 -0.05 0.38 -0.75 4.18 3.67 1yh5A10 ILE 91 HB -0.18 0.45 0.48 -0.04 1.89 2.60 1yh5A10 ILE 91 HG12 -0.11 -0.11 0.06 -0.04 1.49 1.29 1yh5A10 ILE 91 HG13 -0.08 -0.13 -0.14 -0.04 1.21 0.81 1yh5A10 ILE 91 HG23 -0.29 -0.04 0.00 -0.04 0.93 0.56 1yh5A10 ILE 91 HD13 -0.13 -0.00 0.03 -0.04 0.88 0.73 1yh5A10 PRO 92 HA -0.09 0.09 0.47 -0.51 4.44 4.40 1yh5A10 PRO 92 HB2 0.04 -0.19 0.04 -0.04 2.28 2.14 1yh5A10 PRO 92 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1yh5A10 PRO 92 HG2 0.14 0.01 0.03 -0.04 2.03 2.17 1yh5A10 PRO 92 HG3 -0.36 0.07 0.07 -0.04 2.03 1.77 1yh5A10 PRO 92 HD2 -0.04 -0.02 -0.49 -0.04 3.68 3.09 1yh5A10 PRO 92 HD3 -0.22 0.39 0.30 -0.04 3.65 4.07 1yh5A10 PRO 93 HA -0.01 0.17 0.45 -0.51 4.44 4.54 1yh5A10 PRO 93 HB2 -0.01 -0.07 0.17 -0.04 2.28 2.33 1yh5A10 PRO 93 HB3 -0.02 0.08 0.09 -0.04 2.02 2.14 1yh5A10 PRO 93 HG2 -0.02 0.01 0.16 -0.04 2.03 2.13 1yh5A10 PRO 93 HG3 -0.03 0.17 0.15 -0.04 2.03 2.28 1yh5A10 PRO 93 HD2 -0.03 -0.04 0.24 -0.04 3.68 3.81 1yh5A10 PRO 93 HD3 -0.06 0.43 0.46 -0.04 3.65 4.44 1yh5A10 GLU 94 H -0.01 0.20 0.11 -0.55 8.60 8.36 1yh5A10 GLU 94 HA -0.00 0.05 0.35 -0.75 4.29 3.93 1yh5A10 GLU 94 HB2 -0.01 0.06 -0.04 -0.04 2.09 2.06 1yh5A10 GLU 94 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 1yh5A10 GLU 94 HG2 -0.01 0.02 0.12 -0.04 2.34 2.44 1yh5A10 GLU 94 HG3 -0.00 -0.16 0.05 -0.04 2.34 2.18 1yh5A10 VAL 95 H 0.01 0.01 -0.47 -0.55 8.24 7.24 1yh5A10 VAL 95 HA 0.02 0.09 0.37 -0.75 4.13 3.86 1yh5A10 VAL 95 HB 0.08 0.05 -0.08 -0.04 2.12 2.13 1yh5A10 VAL 95 HG13 0.07 0.02 -0.08 -0.04 0.97 0.94 1yh5A10 VAL 95 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.88 1yh5A10 ALA 96 H 0.03 0.11 -0.37 -0.55 8.40 7.62 1yh5A10 ALA 96 HA 0.04 0.02 0.25 -0.75 4.34 3.89 1yh5A10 ALA 96 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1yh5A10 ALA 97 H 0.01 0.53 -0.19 -0.55 8.40 8.20 1yh5A10 ALA 97 HA 0.01 0.03 0.33 -0.75 4.34 3.95 1yh5A10 ALA 97 HB3 0.00 -0.02 0.06 -0.04 1.41 1.40 1yh5A10 LEU 98 H 0.00 0.37 -0.16 -0.55 8.37 8.03 1yh5A10 LEU 98 HA -0.00 0.00 0.33 -0.75 4.35 3.93 1yh5A10 LEU 98 HB2 0.01 0.27 -0.23 -0.04 1.64 1.65 1yh5A10 LEU 98 HB3 0.00 0.17 0.09 -0.04 1.64 1.86 1yh5A10 LEU 98 HG -0.00 -0.12 0.18 -0.04 1.64 1.66 1yh5A10 LEU 98 HD13 0.00 -0.01 0.03 -0.04 0.93 0.90 1yh5A10 LEU 98 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 1yh5A10 ILE 99 H 0.00 0.06 -1.35 -0.55 8.25 6.41 1yh5A10 ILE 99 HA 0.00 0.15 0.46 -0.75 4.18 4.04 1yh5A10 ILE 99 HB 0.01 -0.05 -0.02 -0.04 1.89 1.79 1yh5A10 ILE 99 HG12 0.00 0.31 0.06 -0.04 1.49 1.82 1yh5A10 ILE 99 HG13 0.01 -0.03 0.04 -0.04 1.21 1.19 1yh5A10 ILE 99 HG23 0.01 -0.02 0.04 -0.04 0.93 0.92 1yh5A10 ILE 99 HD13 0.01 -0.01 0.04 -0.04 0.88 0.87 1yh5A10 ASN 100 H -0.01 0.08 -0.68 -0.55 8.53 7.37 1yh5A10 ASN 100 HA -0.01 0.03 0.33 -0.75 4.76 4.36 1yh5A10 ASN 100 HB2 -0.03 0.07 -0.05 -0.04 2.88 2.83 1yh5A10 ASN 100 HB3 -0.05 0.02 0.09 -0.04 2.79 2.80 1yh5A10 ASN 100 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 1yh5A10 ASN 100 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.67 1yh5A10 LEU 101 H -0.01 0.15 -1.12 -0.55 8.37 6.84 1yh5A10 LEU 101 HA -0.02 0.07 0.37 -0.75 4.35 4.02 1yh5A10 LEU 101 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.68 1yh5A10 LEU 101 HB3 -0.01 0.05 0.08 -0.04 1.64 1.71 1yh5A10 LEU 101 HG -0.00 0.00 -0.06 -0.04 1.64 1.54 1yh5A10 LEU 101 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1yh5A10 LEU 101 HD23 -0.01 0.06 0.05 -0.04 0.89 0.96 1yh5A10 GLU 102 H 0.01 0.09 -0.61 -0.55 8.60 7.54 1yh5A10 GLU 102 HA -0.01 0.11 0.49 -0.75 4.29 4.13 1yh5A10 GLU 102 HB2 0.04 -0.00 0.14 -0.04 2.09 2.23 1yh5A10 GLU 102 HB3 0.05 -0.05 0.03 -0.04 1.99 1.98 1yh5A10 GLU 102 HG2 0.01 0.03 -0.02 -0.04 2.34 2.31 1yh5A10 GLU 102 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1yh5A10 HIS 103 H 0.10 -0.01 -0.00 -0.55 8.41 7.95 1yh5A10 HIS 103 HA -0.03 -0.12 0.39 -0.75 4.63 4.11 1yh5A10 HIS 103 HB2 -0.07 0.04 -0.42 -0.04 3.26 2.77 1yh5A10 HIS 103 HB3 -0.12 0.15 0.29 -0.04 3.20 3.48 1yh5A10 HIS 103 HD2 -0.12 0.01 -0.01 -0.04 6.97 6.79 1yh5A10 HIS 103 HE1 0.04 -0.05 0.02 -0.04 7.75 7.71 1yh5A10 HIS 104 H 0.04 0.02 0.11 -0.55 8.41 8.04 1yh5A10 HIS 104 HA -0.02 0.00 0.33 -0.75 4.63 4.18 1yh5A10 HIS 104 HB2 -0.62 -0.03 0.05 -0.04 3.26 2.63 1yh5A10 HIS 104 HB3 -0.16 -0.01 0.13 -0.04 3.20 3.12 1yh5A10 HIS 104 HD2 -0.42 -0.07 -0.17 -0.04 6.97 6.27 1yh5A10 HIS 104 HE1 -0.11 0.01 0.02 -0.04 7.75 7.62 1yh5A10 HIS 105 H -0.02 0.07 0.04 -0.55 8.41 7.96 1yh5A10 HIS 105 HA -0.18 0.19 0.75 -0.75 4.63 4.63 1yh5A10 HIS 105 HB2 -0.07 -0.02 0.11 -0.04 3.26 3.25 1yh5A10 HIS 105 HB3 -0.12 0.21 -0.11 -0.04 3.20 3.15 1yh5A10 HIS 105 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.90 1yh5A10 HIS 105 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1yh5A10 HIS 106 H -0.23 0.09 -0.05 -0.55 8.41 7.67 1yh5A10 HIS 106 HA -0.37 0.02 0.48 -0.75 4.63 4.01 1yh5A10 HIS 106 HB2 0.01 0.05 0.05 -0.04 3.26 3.33 1yh5A10 HIS 106 HB3 -0.04 0.01 0.09 -0.04 3.20 3.21 1yh5A10 HIS 106 HD2 -0.05 0.03 0.01 -0.04 6.97 6.91 1yh5A10 HIS 106 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1yh5A10 HIS 107 H -0.38 0.03 0.16 -0.55 8.41 7.68 1yh5A10 HIS 107 HA -0.00 0.09 0.35 -0.75 4.63 4.31 1yh5A10 HIS 107 HB2 0.02 -0.02 0.03 -0.04 3.26 3.25 1yh5A10 HIS 107 HB3 0.00 -0.00 0.10 -0.04 3.20 3.26 1yh5A10 HIS 107 HD2 -0.03 0.03 0.04 -0.04 6.97 6.96 1yh5A10 HIS 107 HE1 -0.05 0.00 0.04 -0.04 7.75 7.70 1yh5A10 HIS 108 H 0.14 0.13 0.07 -0.55 8.41 8.20 1yh5A10 HIS 108 HA 0.06 0.23 0.48 -0.75 4.63 4.65 1yh5A10 HIS 108 HB2 0.05 -0.02 0.10 -0.04 3.26 3.35 1yh5A10 HIS 108 HB3 0.04 0.01 0.07 -0.04 3.20 3.27 1yh5A10 HIS 108 HD2 0.04 0.21 -0.41 -0.04 6.97 6.77 1yh5A10 HIS 108 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71