============================================================================= 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 -11.734 2.806 -4.054 -99.200 -91.000 HIS 34 0.900 -2.415 8.014 -10.715 -99.200 -91.000 HIS 54 0.900 -2.853 -12.855 0.737 -99.200 -91.000 PHE 58 1.000 1.247 -5.075 -2.201 -99.200 -91.000 PHE 63 1.000 7.368 1.597 2.097 -99.200 -91.000 HIS 80 0.900 -12.924 6.211 2.135 -99.200 -91.000 HIS 103 0.900 9.251 -4.433 -11.273 -99.200 -91.000 HIS 104 0.900 14.909 -6.282 -19.291 -99.200 -91.000 HIS 105 0.900 17.515 -11.270 -14.422 -99.200 -91.000 HIS 106 0.900 14.100 -13.715 -17.700 -99.200 -91.000 HIS 107 0.900 16.086 -16.342 -11.189 -99.200 -91.000 HIS 108 0.900 16.782 -9.681 -6.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yh5A9 MET 1 HA 0.01 -0.07 0.14 -0.75 4.52 3.84 1yh5A9 MET 1 HB2 0.02 0.09 -0.11 -0.04 2.15 2.11 1yh5A9 MET 1 HB3 0.01 -0.09 0.08 -0.04 2.03 1.99 1yh5A9 MET 1 HG2 0.01 -0.02 0.03 -0.04 2.63 2.61 1yh5A9 MET 1 HG3 0.02 0.02 -0.01 -0.04 2.56 2.56 1yh5A9 MET 1 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.08 1yh5A9 ASP 2 H 0.01 0.05 0.06 -0.55 8.40 7.98 1yh5A9 ASP 2 HA 0.01 0.01 0.41 -0.75 4.63 4.30 1yh5A9 ASP 2 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 1yh5A9 ASP 2 HB3 0.01 0.01 0.02 -0.04 2.70 2.69 1yh5A9 GLY 3 H 0.01 0.10 0.18 -0.55 8.43 8.17 1yh5A9 GLY 3 HA2 0.01 0.15 0.43 -0.51 4.01 4.09 1yh5A9 GLY 3 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 1yh5A9 VAL 4 H 0.01 0.57 -0.02 -0.55 8.24 8.25 1yh5A9 VAL 4 HA 0.01 -0.13 0.34 -0.75 4.13 3.59 1yh5A9 VAL 4 HB 0.01 -0.05 -0.01 -0.04 2.12 2.03 1yh5A9 VAL 4 HG13 0.01 0.01 0.02 -0.04 0.97 0.96 1yh5A9 VAL 4 HG23 0.01 0.04 0.07 -0.04 0.95 1.03 1yh5A9 MET 5 H 0.01 -0.05 0.22 -0.55 8.47 8.10 1yh5A9 MET 5 HA 0.01 -0.08 0.38 -0.75 4.52 4.07 1yh5A9 MET 5 HB2 0.01 -0.11 -0.07 -0.04 2.15 1.94 1yh5A9 MET 5 HB3 0.01 0.38 0.12 -0.04 2.03 2.50 1yh5A9 MET 5 HG2 0.01 -0.08 0.22 -0.04 2.63 2.74 1yh5A9 MET 5 HG3 0.01 -0.04 0.11 -0.04 2.56 2.60 1yh5A9 MET 5 HE3 0.01 -0.02 0.04 -0.04 2.10 2.09 1yh5A9 SER 6 H 0.01 -0.01 0.21 -0.55 8.46 8.12 1yh5A9 SER 6 HA 0.02 0.16 0.62 -0.75 4.49 4.53 1yh5A9 SER 6 HB2 0.02 -0.06 0.25 -0.04 3.95 4.12 1yh5A9 SER 6 HB3 0.02 -0.03 0.18 -0.04 3.93 4.05 1yh5A9 ALA 7 H 0.03 0.05 0.26 -0.55 8.40 8.20 1yh5A9 ALA 7 HA 0.03 0.14 0.39 -0.75 4.34 4.14 1yh5A9 ALA 7 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.37 1yh5A9 VAL 8 H 0.02 -0.10 -0.31 -0.55 8.24 7.30 1yh5A9 VAL 8 HA 0.00 0.26 0.75 -0.75 4.13 4.39 1yh5A9 VAL 8 HB 0.02 -0.07 0.01 -0.04 2.12 2.03 1yh5A9 VAL 8 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1yh5A9 VAL 8 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 1yh5A9 THR 9 H -0.00 0.46 0.21 -0.55 8.28 8.40 1yh5A9 THR 9 HA 0.01 0.07 0.81 -0.75 4.39 4.53 1yh5A9 THR 9 HB -0.00 -0.14 0.12 -0.04 4.32 4.25 1yh5A9 THR 9 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 1yh5A9 VAL 10 H 0.00 0.12 0.13 -0.55 8.24 7.94 1yh5A9 VAL 10 HA -0.00 0.13 0.72 -0.75 4.13 4.23 1yh5A9 VAL 10 HB 0.01 -0.03 0.07 -0.04 2.12 2.12 1yh5A9 VAL 10 HG13 0.01 0.02 -0.01 -0.04 0.97 0.94 1yh5A9 VAL 10 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 1yh5A9 ASN 11 H -0.00 0.68 0.49 -0.55 8.53 9.16 1yh5A9 ASN 11 HA 0.00 0.10 0.75 -0.75 4.76 4.86 1yh5A9 ASN 11 HB2 -0.01 -0.10 -0.09 -0.04 2.88 2.64 1yh5A9 ASN 11 HB3 -0.00 -0.10 0.10 -0.04 2.79 2.75 1yh5A9 ASN 11 HD21 -0.00 -0.00 -0.18 -0.04 7.03 6.80 1yh5A9 ASN 11 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.66 1yh5A9 ASP 12 H 0.00 0.17 0.17 -0.55 8.40 8.19 1yh5A9 ASP 12 HA 0.00 0.11 0.42 -0.75 4.63 4.40 1yh5A9 ASP 12 HB2 0.00 0.02 0.01 -0.04 2.71 2.69 1yh5A9 ASP 12 HB3 0.00 0.04 0.12 -0.04 2.70 2.82 1yh5A9 ASP 13 H -0.00 -0.02 -0.30 -0.55 8.40 7.53 1yh5A9 ASP 13 HA -0.00 0.18 0.74 -0.75 4.63 4.80 1yh5A9 ASP 13 HB2 -0.00 -0.04 -0.02 -0.04 2.71 2.60 1yh5A9 ASP 13 HB3 -0.00 0.04 0.02 -0.04 2.70 2.71 1yh5A9 GLY 14 H -0.01 0.08 -0.26 -0.55 8.43 7.70 1yh5A9 GLY 14 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 1yh5A9 GLY 14 HA3 -0.02 0.20 0.55 -0.51 4.01 4.23 1yh5A9 LEU 15 H -0.04 0.39 0.15 -0.55 8.37 8.33 1yh5A9 LEU 15 HA -0.02 0.23 0.93 -0.75 4.35 4.74 1yh5A9 LEU 15 HB2 -0.03 0.05 -0.05 -0.04 1.64 1.56 1yh5A9 LEU 15 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 1yh5A9 LEU 15 HG -0.09 -0.10 0.19 -0.04 1.64 1.60 1yh5A9 LEU 15 HD13 -0.10 0.00 -0.09 -0.04 0.93 0.70 1yh5A9 LEU 15 HD23 -0.04 -0.04 -0.11 -0.04 0.89 0.66 1yh5A9 VAL 16 H -0.02 0.45 0.30 -0.55 8.24 8.42 1yh5A9 VAL 16 HA -0.03 0.27 0.96 -0.75 4.13 4.58 1yh5A9 VAL 16 HB -0.01 0.01 0.13 -0.04 2.12 2.21 1yh5A9 VAL 16 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.88 1yh5A9 VAL 16 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.82 1yh5A9 LEU 17 H -0.02 0.51 0.44 -0.55 8.37 8.74 1yh5A9 LEU 17 HA -0.00 0.25 0.83 -0.75 4.35 4.68 1yh5A9 LEU 17 HB2 -0.02 -0.07 -0.02 -0.04 1.64 1.49 1yh5A9 LEU 17 HB3 -0.00 0.00 -0.06 -0.04 1.64 1.54 1yh5A9 LEU 17 HG -0.04 0.22 -0.38 -0.04 1.64 1.40 1yh5A9 LEU 17 HD13 -0.09 0.02 -0.22 -0.04 0.93 0.61 1yh5A9 LEU 17 HD23 -0.07 -0.02 -0.11 -0.04 0.89 0.66 1yh5A9 ARG 18 H 0.03 0.22 0.13 -0.55 8.46 8.28 1yh5A9 ARG 18 HA 0.03 0.12 0.82 -0.75 4.34 4.56 1yh5A9 ARG 18 HB2 0.05 -0.03 0.25 -0.04 1.90 2.13 1yh5A9 ARG 18 HB3 0.09 -0.01 0.11 -0.04 1.80 1.95 1yh5A9 ARG 18 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 1yh5A9 ARG 18 HG3 0.06 0.09 0.08 -0.04 1.67 1.86 1yh5A9 ARG 18 HD2 0.14 -0.00 0.03 -0.04 3.22 3.35 1yh5A9 ARG 18 HD3 0.05 -0.01 0.01 -0.04 3.22 3.24 1yh5A9 LEU 19 H 0.03 0.53 0.49 -0.55 8.37 8.87 1yh5A9 LEU 19 HA 0.08 0.19 0.88 -0.75 4.35 4.76 1yh5A9 LEU 19 HB2 0.01 0.14 -0.05 -0.04 1.64 1.69 1yh5A9 LEU 19 HB3 0.03 -0.13 -0.03 -0.04 1.64 1.47 1yh5A9 LEU 19 HG 0.02 -0.06 -0.17 -0.04 1.64 1.40 1yh5A9 LEU 19 HD13 0.06 0.00 -0.15 -0.04 0.93 0.80 1yh5A9 LEU 19 HD23 0.01 -0.01 -0.36 -0.04 0.89 0.48 1yh5A9 TYR 20 H 0.13 0.19 0.05 -0.55 8.29 8.10 1yh5A9 TYR 20 HA 0.05 0.26 0.43 -0.75 4.56 4.54 1yh5A9 TYR 20 HB2 0.07 0.06 -0.41 -0.04 3.06 2.74 1yh5A9 TYR 20 HB3 0.04 -0.10 -0.08 -0.04 2.98 2.80 1yh5A9 TYR 20 HD2 0.08 -0.01 -0.10 -0.04 7.15 7.07 1yh5A9 TYR 20 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.80 1yh5A9 ILE 21 H -0.16 0.29 0.19 -0.55 8.25 8.02 1yh5A9 ILE 21 HA -0.02 0.16 0.59 -0.75 4.18 4.15 1yh5A9 ILE 21 HB -0.11 -0.15 0.14 -0.04 1.89 1.73 1yh5A9 ILE 21 HG12 -0.04 -0.01 -0.11 -0.04 1.49 1.29 1yh5A9 ILE 21 HG13 -0.04 -0.02 -0.10 -0.04 1.21 1.00 1yh5A9 ILE 21 HG23 -0.06 -0.03 -0.19 -0.04 0.93 0.62 1yh5A9 ILE 21 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.72 1yh5A9 GLN 22 H -0.02 0.41 0.39 -0.55 8.47 8.71 1yh5A9 GLN 22 HA -0.00 0.17 0.88 -0.75 4.36 4.65 1yh5A9 GLN 22 HB2 0.11 0.03 -0.08 -0.04 2.15 2.17 1yh5A9 GLN 22 HB3 0.04 -0.12 0.17 -0.04 2.02 2.07 1yh5A9 GLN 22 HG2 0.06 -0.07 0.00 -0.04 2.40 2.35 1yh5A9 GLN 22 HG3 0.04 0.11 0.02 -0.04 2.39 2.51 1yh5A9 GLN 22 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.96 1yh5A9 GLN 22 HE22 0.14 0.01 -0.01 -0.04 7.69 7.78 1yh5A9 PRO 23 HA -0.01 0.06 0.17 -0.51 4.44 4.15 1yh5A9 PRO 23 HB2 -0.00 0.08 -0.01 -0.04 2.28 2.30 1yh5A9 PRO 23 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 1yh5A9 PRO 23 HG2 -0.01 0.08 0.05 -0.04 2.03 2.11 1yh5A9 PRO 23 HG3 -0.03 0.01 0.05 -0.04 2.03 2.03 1yh5A9 PRO 23 HD2 -0.00 0.15 0.19 -0.04 3.68 3.98 1yh5A9 PRO 23 HD3 -0.05 0.16 0.03 -0.04 3.65 3.76 1yh5A9 LYS 24 H -0.00 0.29 0.10 -0.55 8.42 8.25 1yh5A9 LYS 24 HA 0.00 0.06 0.41 -0.75 4.32 4.03 1yh5A9 LYS 24 HB2 0.01 0.19 0.15 -0.04 1.87 2.18 1yh5A9 LYS 24 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 1yh5A9 LYS 24 HG2 0.00 0.01 -0.04 -0.04 1.46 1.40 1yh5A9 LYS 24 HG3 0.00 -0.17 -0.51 -0.04 1.46 0.74 1yh5A9 LYS 24 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1yh5A9 LYS 24 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.55 1yh5A9 LYS 24 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 1yh5A9 LYS 24 HE3 0.01 0.10 -0.20 -0.04 2.99 2.87 1yh5A9 ALA 25 H 0.00 0.67 -1.10 -0.55 8.40 7.42 1yh5A9 ALA 25 HA 0.00 -0.00 0.33 -0.75 4.34 3.91 1yh5A9 ALA 25 HB3 -0.02 0.08 -0.12 -0.04 1.41 1.32 1yh5A9 SER 26 H 0.01 0.10 0.04 -0.55 8.46 8.07 1yh5A9 SER 26 HA 0.01 0.11 0.37 -0.75 4.49 4.22 1yh5A9 SER 26 HB2 0.01 0.00 -0.01 -0.04 3.95 3.92 1yh5A9 SER 26 HB3 0.01 0.01 0.09 -0.04 3.93 4.01 1yh5A9 ARG 27 H 0.00 0.01 -0.53 -0.55 8.46 7.39 1yh5A9 ARG 27 HA 0.01 0.10 0.33 -0.75 4.34 4.02 1yh5A9 ARG 27 HB2 0.02 -0.17 0.17 -0.04 1.90 1.87 1yh5A9 ARG 27 HB3 0.02 0.16 -0.04 -0.04 1.80 1.90 1yh5A9 ARG 27 HG2 0.02 -0.13 -0.32 -0.04 1.67 1.20 1yh5A9 ARG 27 HG3 0.01 0.20 -0.25 -0.04 1.67 1.59 1yh5A9 ARG 27 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.08 1yh5A9 ARG 27 HD3 0.03 0.11 -0.09 -0.04 3.22 3.23 1yh5A9 ASP 28 H 0.02 0.10 0.08 -0.55 8.40 8.04 1yh5A9 ASP 28 HA -0.03 0.04 0.41 -0.75 4.63 4.29 1yh5A9 ASP 28 HB2 0.05 0.11 0.06 -0.04 2.71 2.89 1yh5A9 ASP 28 HB3 0.05 -0.08 0.17 -0.04 2.70 2.80 1yh5A9 SER 29 H -0.14 0.01 0.19 -0.55 8.46 7.97 1yh5A9 SER 29 HA -0.13 -0.25 0.56 -0.75 4.49 3.92 1yh5A9 SER 29 HB2 -0.98 0.03 0.11 -0.04 3.95 3.07 1yh5A9 SER 29 HB3 -0.47 -0.04 0.11 -0.04 3.93 3.49 1yh5A9 ILE 30 H -0.00 -0.01 0.19 -0.55 8.25 7.88 1yh5A9 ILE 30 HA 0.07 0.09 0.40 -0.75 4.18 3.98 1yh5A9 ILE 30 HB 0.19 0.17 -0.06 -0.04 1.89 2.15 1yh5A9 ILE 30 HG12 0.18 0.05 0.04 -0.04 1.49 1.71 1yh5A9 ILE 30 HG13 0.38 -0.12 -0.12 -0.04 1.21 1.31 1yh5A9 ILE 30 HG23 0.07 -0.00 -0.05 -0.04 0.93 0.91 1yh5A9 ILE 30 HD13 0.23 0.01 -0.06 -0.04 0.88 1.02 1yh5A9 VAL 31 H 0.03 0.01 -0.05 -0.55 8.24 7.69 1yh5A9 VAL 31 HA 0.03 0.29 0.71 -0.75 4.13 4.40 1yh5A9 VAL 31 HB 0.04 -0.10 -0.02 -0.04 2.12 2.00 1yh5A9 VAL 31 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 1yh5A9 VAL 31 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 1yh5A9 GLY 32 H 0.01 -0.06 -0.04 -0.55 8.43 7.80 1yh5A9 GLY 32 HA2 -0.10 0.20 0.50 -0.51 4.01 4.11 1yh5A9 GLY 32 HA3 0.04 0.04 0.33 -0.51 4.01 3.91 1yh5A9 LEU 33 H -0.12 0.17 -0.02 -0.55 8.37 7.85 1yh5A9 LEU 33 HA -0.06 -0.04 0.55 -0.75 4.35 4.05 1yh5A9 LEU 33 HB2 -0.02 0.04 0.04 -0.04 1.64 1.67 1yh5A9 LEU 33 HB3 -0.01 -0.02 0.11 -0.04 1.64 1.67 1yh5A9 LEU 33 HG -0.09 0.01 -0.17 -0.04 1.64 1.35 1yh5A9 LEU 33 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 1yh5A9 LEU 33 HD23 -0.11 0.00 0.02 -0.04 0.89 0.76 1yh5A9 HIS 34 H 0.02 0.21 0.13 -0.55 8.41 8.22 1yh5A9 HIS 34 HA 0.02 0.22 0.76 -0.75 4.63 4.87 1yh5A9 HIS 34 HB2 0.00 0.00 0.08 -0.04 3.26 3.31 1yh5A9 HIS 34 HB3 0.00 -0.11 0.15 -0.04 3.20 3.20 1yh5A9 HIS 34 HD2 0.01 -0.05 0.04 -0.04 6.97 6.93 1yh5A9 HIS 34 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 1yh5A9 GLY 35 H 0.14 0.22 0.14 -0.55 8.43 8.38 1yh5A9 GLY 35 HA2 0.05 0.00 0.45 -0.51 4.01 4.00 1yh5A9 GLY 35 HA3 0.05 0.06 0.38 -0.51 4.01 3.99 1yh5A9 ASP 36 H 0.10 -0.10 -0.67 -0.55 8.40 7.18 1yh5A9 ASP 36 HA 0.02 0.19 0.66 -0.75 4.63 4.75 1yh5A9 ASP 36 HB2 0.02 -0.10 0.15 -0.04 2.71 2.74 1yh5A9 ASP 36 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 1yh5A9 GLU 37 H 0.06 0.09 0.06 -0.55 8.60 8.26 1yh5A9 GLU 37 HA 0.06 0.19 0.68 -0.75 4.29 4.46 1yh5A9 GLU 37 HB2 -0.00 0.09 -0.21 -0.04 2.09 1.93 1yh5A9 GLU 37 HB3 -0.05 -0.07 -0.03 -0.04 1.99 1.79 1yh5A9 GLU 37 HG2 0.03 -0.05 -0.48 -0.04 2.34 1.80 1yh5A9 GLU 37 HG3 0.12 0.08 -0.22 -0.04 2.34 2.28 1yh5A9 VAL 38 H 0.08 0.49 0.13 -0.55 8.24 8.39 1yh5A9 VAL 38 HA 0.05 -0.07 0.79 -0.75 4.13 4.15 1yh5A9 VAL 38 HB 0.07 0.09 0.23 -0.04 2.12 2.46 1yh5A9 VAL 38 HG13 0.05 -0.03 0.00 -0.04 0.97 0.95 1yh5A9 VAL 38 HG23 0.04 0.00 0.04 -0.04 0.95 0.99 1yh5A9 LYS 39 H 0.07 0.11 0.14 -0.55 8.42 8.18 1yh5A9 LYS 39 HA 0.19 0.36 0.59 -0.75 4.32 4.70 1yh5A9 LYS 39 HB2 0.07 -0.22 0.05 -0.04 1.87 1.73 1yh5A9 LYS 39 HB3 0.10 0.03 0.04 -0.04 1.79 1.91 1yh5A9 LYS 39 HG2 0.07 0.08 -0.05 -0.04 1.46 1.51 1yh5A9 LYS 39 HG3 0.06 0.09 0.03 -0.04 1.46 1.60 1yh5A9 LYS 39 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.68 1yh5A9 LYS 39 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1yh5A9 LYS 39 HE2 0.07 0.08 0.01 -0.04 2.99 3.11 1yh5A9 LYS 39 HE3 0.06 -0.15 -0.03 -0.04 2.99 2.83 1yh5A9 VAL 40 H 0.10 0.60 0.29 -0.55 8.24 8.68 1yh5A9 VAL 40 HA -0.01 -0.18 0.73 -0.75 4.13 3.92 1yh5A9 VAL 40 HB 0.01 -0.04 -0.16 -0.04 2.12 1.89 1yh5A9 VAL 40 HG13 -0.12 -0.03 -0.10 -0.04 0.97 0.67 1yh5A9 VAL 40 HG23 0.06 0.04 -0.27 -0.04 0.95 0.73 1yh5A9 ALA 41 H -0.10 0.13 0.17 -0.55 8.40 8.06 1yh5A9 ALA 41 HA -0.04 0.09 0.84 -0.75 4.34 4.47 1yh5A9 ALA 41 HB3 -0.01 0.11 -0.02 -0.04 1.41 1.44 1yh5A9 ILE 42 H -0.05 0.17 0.06 -0.55 8.25 7.88 1yh5A9 ILE 42 HA -0.09 0.25 0.66 -0.75 4.18 4.25 1yh5A9 ILE 42 HB -0.01 -0.03 0.16 -0.04 1.89 1.97 1yh5A9 ILE 42 HG12 -0.16 -0.04 -0.42 -0.04 1.49 0.83 1yh5A9 ILE 42 HG13 -0.05 0.05 -0.11 -0.04 1.21 1.05 1yh5A9 ILE 42 HG23 -0.21 0.02 0.01 -0.04 0.93 0.70 1yh5A9 ILE 42 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 1yh5A9 THR 43 H -0.02 0.10 -0.07 -0.55 8.28 7.74 1yh5A9 THR 43 HA -0.01 -0.04 0.04 -0.75 4.39 3.64 1yh5A9 THR 43 HB 0.00 -0.00 0.03 -0.04 4.32 4.31 1yh5A9 THR 43 HG23 -0.01 0.04 -0.32 -0.04 1.22 0.88 1yh5A9 ALA 44 H 0.02 0.47 -1.13 -0.55 8.40 7.20 1yh5A9 ALA 44 HA 0.01 0.11 0.56 -0.75 4.34 4.26 1yh5A9 ALA 44 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 1yh5A9 PRO 45 HA -0.02 0.06 0.28 -0.51 4.44 4.26 1yh5A9 PRO 45 HB2 -0.02 -0.01 -0.00 -0.04 2.28 2.21 1yh5A9 PRO 45 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 1yh5A9 PRO 45 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 1yh5A9 PRO 45 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 1yh5A9 PRO 45 HD2 -0.00 0.03 0.24 -0.04 3.68 3.90 1yh5A9 PRO 45 HD3 -0.00 0.37 0.36 -0.04 3.65 4.34 1yh5A9 PRO 46 HA -0.04 0.11 0.34 -0.51 4.44 4.35 1yh5A9 PRO 46 HB2 -0.04 0.10 0.17 -0.04 2.28 2.47 1yh5A9 PRO 46 HB3 -0.06 -0.10 0.15 -0.04 2.02 1.98 1yh5A9 PRO 46 HG2 -0.04 0.16 0.04 -0.04 2.03 2.15 1yh5A9 PRO 46 HG3 -0.07 -0.00 0.07 -0.04 2.03 1.99 1yh5A9 PRO 46 HD2 -0.03 0.15 0.07 -0.04 3.68 3.82 1yh5A9 PRO 46 HD3 -0.03 0.11 0.18 -0.04 3.65 3.86 1yh5A9 VAL 47 H -0.03 0.66 -0.68 -0.55 8.24 7.65 1yh5A9 VAL 47 HA -0.02 0.20 0.67 -0.75 4.13 4.22 1yh5A9 VAL 47 HB -0.03 -0.17 0.18 -0.04 2.12 2.06 1yh5A9 VAL 47 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.90 1yh5A9 VAL 47 HG23 -0.02 0.06 -0.12 -0.04 0.95 0.83 1yh5A9 ASP 48 H -0.02 0.36 0.16 -0.55 8.40 8.36 1yh5A9 ASP 48 HA -0.03 -0.01 0.26 -0.75 4.63 4.10 1yh5A9 ASP 48 HB2 -0.02 0.06 0.04 -0.04 2.71 2.75 1yh5A9 ASP 48 HB3 -0.02 0.07 0.11 -0.04 2.70 2.81 1yh5A9 GLY 49 H -0.03 -0.09 -0.94 -0.55 8.43 6.82 1yh5A9 GLY 49 HA2 -0.03 0.13 0.39 -0.51 4.01 3.99 1yh5A9 GLY 49 HA3 -0.03 -0.00 0.27 -0.51 4.01 3.74 1yh5A9 GLN 50 H -0.06 0.07 0.10 -0.55 8.47 8.03 1yh5A9 GLN 50 HA -0.17 0.19 0.76 -0.75 4.36 4.39 1yh5A9 GLN 50 HB2 -0.07 0.00 0.08 -0.04 2.15 2.12 1yh5A9 GLN 50 HB3 -0.19 0.04 0.08 -0.04 2.02 1.90 1yh5A9 GLN 50 HG2 -0.09 0.06 -0.02 -0.04 2.40 2.32 1yh5A9 GLN 50 HG3 -0.06 -0.12 -0.07 -0.04 2.39 2.10 1yh5A9 GLN 50 HE21 -0.03 -0.07 0.05 -0.04 6.97 6.88 1yh5A9 GLN 50 HE22 -0.01 0.04 0.02 -0.04 7.69 7.70 1yh5A9 ALA 51 H -0.05 0.38 0.09 -0.55 8.40 8.27 1yh5A9 ALA 51 HA -0.02 0.08 0.36 -0.75 4.34 4.01 1yh5A9 ALA 51 HB3 -0.03 -0.05 -0.06 -0.04 1.41 1.24 1yh5A9 ASN 52 H -0.03 0.21 -0.31 -0.55 8.53 7.85 1yh5A9 ASN 52 HA -0.00 0.02 0.24 -0.75 4.76 4.26 1yh5A9 ASN 52 HB2 -0.02 -0.09 0.05 -0.04 2.88 2.77 1yh5A9 ASN 52 HB3 -0.02 0.32 0.02 -0.04 2.79 3.06 1yh5A9 ASN 52 HD21 -0.01 0.08 -0.12 -0.04 7.03 6.93 1yh5A9 ASN 52 HD22 -0.00 0.00 -0.04 -0.04 7.74 7.66 1yh5A9 SER 53 H -0.07 0.09 -0.88 -0.55 8.46 7.05 1yh5A9 SER 53 HA -0.02 0.04 0.37 -0.75 4.49 4.12 1yh5A9 SER 53 HB2 -0.12 0.20 0.18 -0.04 3.95 4.17 1yh5A9 SER 53 HB3 -0.32 0.07 0.23 -0.04 3.93 3.87 1yh5A9 HIS 54 H -0.23 0.53 0.07 -0.55 8.41 8.23 1yh5A9 HIS 54 HA 0.05 -0.01 0.35 -0.75 4.63 4.27 1yh5A9 HIS 54 HB2 -0.01 0.11 0.13 -0.04 3.26 3.45 1yh5A9 HIS 54 HB3 0.01 -0.04 0.02 -0.04 3.20 3.15 1yh5A9 HIS 54 HD2 -0.01 0.00 0.04 -0.04 6.97 6.96 1yh5A9 HIS 54 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 1yh5A9 LEU 55 H 0.08 0.55 -0.51 -0.55 8.37 7.95 1yh5A9 LEU 55 HA 0.11 -0.05 0.27 -0.75 4.35 3.92 1yh5A9 LEU 55 HB2 0.03 0.11 -0.06 -0.04 1.64 1.67 1yh5A9 LEU 55 HB3 0.04 0.17 0.09 -0.04 1.64 1.90 1yh5A9 LEU 55 HG 0.06 -0.00 -0.25 -0.04 1.64 1.41 1yh5A9 LEU 55 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 1yh5A9 LEU 55 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1yh5A9 VAL 56 H 0.07 0.60 -0.06 -0.55 8.24 8.29 1yh5A9 VAL 56 HA 0.06 0.01 0.39 -0.75 4.13 3.85 1yh5A9 VAL 56 HB 0.04 0.04 0.18 -0.04 2.12 2.34 1yh5A9 VAL 56 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.92 1yh5A9 VAL 56 HG23 0.02 0.08 0.08 -0.04 0.95 1.09 1yh5A9 LYS 57 H 0.10 0.52 -0.03 -0.55 8.42 8.46 1yh5A9 LYS 57 HA 0.07 -0.02 0.37 -0.75 4.32 3.99 1yh5A9 LYS 57 HB2 0.18 0.05 0.10 -0.04 1.87 2.16 1yh5A9 LYS 57 HB3 0.12 -0.01 -0.03 -0.04 1.79 1.83 1yh5A9 LYS 57 HG2 0.10 -0.02 -0.01 -0.04 1.46 1.49 1yh5A9 LYS 57 HG3 0.07 -0.03 0.05 -0.04 1.46 1.51 1yh5A9 LYS 57 HD2 0.05 -0.07 -0.01 -0.04 1.69 1.63 1yh5A9 LYS 57 HD3 0.08 0.32 0.07 -0.04 1.68 2.10 1yh5A9 LYS 57 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1yh5A9 LYS 57 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 1yh5A9 PHE 58 H 0.25 0.86 -0.26 -0.55 8.34 8.64 1yh5A9 PHE 58 HA 0.03 -0.03 0.38 -0.75 4.62 4.25 1yh5A9 PHE 58 HB2 0.04 0.04 0.08 -0.04 3.15 3.27 1yh5A9 PHE 58 HB3 0.04 0.10 0.22 -0.04 3.06 3.39 1yh5A9 PHE 58 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 1yh5A9 PHE 58 HE2 0.03 0.00 -0.05 -0.04 7.38 7.33 1yh5A9 PHE 58 HZ 0.04 0.07 -0.14 -0.04 7.32 7.26 1yh5A9 LEU 59 H 0.23 0.48 0.06 -0.55 8.37 8.58 1yh5A9 LEU 59 HA -0.14 0.00 0.34 -0.75 4.35 3.79 1yh5A9 LEU 59 HB2 0.08 0.11 0.07 -0.04 1.64 1.87 1yh5A9 LEU 59 HB3 -0.00 0.00 -0.09 -0.04 1.64 1.51 1yh5A9 LEU 59 HG 0.19 -0.05 -0.02 -0.04 1.64 1.71 1yh5A9 LEU 59 HD13 0.08 0.00 -0.08 -0.04 0.93 0.88 1yh5A9 LEU 59 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 1yh5A9 GLY 60 H 0.05 0.55 -0.52 -0.55 8.43 7.97 1yh5A9 GLY 60 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 1yh5A9 GLY 60 HA3 0.03 0.04 0.29 -0.51 4.01 3.87 1yh5A9 LYS 61 H -0.01 0.65 0.05 -0.55 8.42 8.56 1yh5A9 LYS 61 HA -0.01 0.01 0.52 -0.75 4.32 4.08 1yh5A9 LYS 61 HB2 -0.05 0.15 0.19 -0.04 1.87 2.12 1yh5A9 LYS 61 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 1yh5A9 LYS 61 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.43 1yh5A9 LYS 61 HG3 0.01 0.06 0.12 -0.04 1.46 1.61 1yh5A9 LYS 61 HD2 0.00 0.03 0.03 -0.04 1.69 1.72 1yh5A9 LYS 61 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1yh5A9 LYS 61 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1yh5A9 LYS 61 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1yh5A9 GLN 62 H -0.12 0.50 -0.13 -0.55 8.47 8.18 1yh5A9 GLN 62 HA -0.14 -0.02 0.34 -0.75 4.36 3.78 1yh5A9 GLN 62 HB2 -0.39 0.10 0.07 -0.04 2.15 1.89 1yh5A9 GLN 62 HB3 0.03 0.05 -0.00 -0.04 2.02 2.06 1yh5A9 GLN 62 HG2 -0.06 -0.04 -0.03 -0.04 2.40 2.22 1yh5A9 GLN 62 HG3 -0.14 -0.00 0.11 -0.04 2.39 2.32 1yh5A9 GLN 62 HE21 -0.16 -0.02 -0.05 -0.04 6.97 6.70 1yh5A9 GLN 62 HE22 -0.08 -0.00 -0.03 -0.04 7.69 7.54 1yh5A9 PHE 63 H 0.10 0.25 -0.81 -0.55 8.34 7.33 1yh5A9 PHE 63 HA -0.04 0.11 0.78 -0.75 4.62 4.72 1yh5A9 PHE 63 HB2 -0.04 0.20 -0.04 -0.04 3.15 3.22 1yh5A9 PHE 63 HB3 -0.02 -0.07 0.02 -0.04 3.06 2.94 1yh5A9 PHE 63 HD2 -0.04 -0.05 -0.14 -0.04 7.28 7.01 1yh5A9 PHE 63 HE2 -0.02 -0.05 -0.02 -0.04 7.38 7.25 1yh5A9 PHE 63 HZ -0.01 -0.06 -0.03 -0.04 7.32 7.18 1yh5A9 ARG 64 H 0.03 0.06 -0.07 -0.55 8.46 7.92 1yh5A9 ARG 64 HA 0.02 -0.06 0.41 -0.75 4.34 3.95 1yh5A9 ARG 64 HB2 -0.02 0.03 -0.01 -0.04 1.90 1.86 1yh5A9 ARG 64 HB3 0.00 0.01 0.09 -0.04 1.80 1.86 1yh5A9 ARG 64 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 1yh5A9 ARG 64 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 1yh5A9 ARG 64 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1yh5A9 ARG 64 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 1yh5A9 VAL 65 H 0.05 0.37 0.08 -0.55 8.24 8.19 1yh5A9 VAL 65 HA 0.03 0.13 0.77 -0.75 4.13 4.31 1yh5A9 VAL 65 HB 0.03 0.03 -0.06 -0.04 2.12 2.08 1yh5A9 VAL 65 HG13 0.07 0.12 -0.21 -0.04 0.97 0.91 1yh5A9 VAL 65 HG23 0.06 -0.04 -0.21 -0.04 0.95 0.72 1yh5A9 ALA 66 H 0.02 0.21 0.11 -0.55 8.40 8.20 1yh5A9 ALA 66 HA 0.01 0.06 0.44 -0.75 4.34 4.10 1yh5A9 ALA 66 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1yh5A9 LYS 67 H 0.01 0.16 0.19 -0.55 8.42 8.23 1yh5A9 LYS 67 HA 0.01 0.12 0.42 -0.75 4.32 4.12 1yh5A9 LYS 67 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 1yh5A9 LYS 67 HB3 0.02 0.03 0.14 -0.04 1.79 1.93 1yh5A9 LYS 67 HG2 0.01 -0.04 0.14 -0.04 1.46 1.53 1yh5A9 LYS 67 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 1yh5A9 LYS 67 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1yh5A9 LYS 67 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1yh5A9 LYS 67 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1yh5A9 LYS 67 HE3 0.00 0.04 -0.11 -0.04 2.99 2.88 1yh5A9 SER 68 H 0.01 0.00 -0.36 -0.55 8.46 7.57 1yh5A9 SER 68 HA 0.00 0.09 0.33 -0.75 4.49 4.16 1yh5A9 SER 68 HB2 0.00 -0.05 -0.00 -0.04 3.95 3.86 1yh5A9 SER 68 HB3 0.00 0.06 0.07 -0.04 3.93 4.01 1yh5A9 GLN 69 H 0.00 0.33 -0.88 -0.55 8.47 7.38 1yh5A9 GLN 69 HA -0.00 0.13 0.80 -0.75 4.36 4.53 1yh5A9 GLN 69 HB2 0.00 0.08 -0.01 -0.04 2.15 2.18 1yh5A9 GLN 69 HB3 -0.01 0.09 0.13 -0.04 2.02 2.20 1yh5A9 GLN 69 HG2 0.01 -0.22 -0.10 -0.04 2.40 2.04 1yh5A9 GLN 69 HG3 0.01 0.04 0.07 -0.04 2.39 2.47 1yh5A9 GLN 69 HE21 0.01 0.59 0.12 -0.04 6.97 7.65 1yh5A9 GLN 69 HE22 0.00 -0.20 -0.16 -0.04 7.69 7.30 1yh5A9 VAL 70 H -0.00 0.23 -0.02 -0.55 8.24 7.89 1yh5A9 VAL 70 HA -0.02 0.11 0.68 -0.75 4.13 4.15 1yh5A9 VAL 70 HB 0.01 0.03 0.20 -0.04 2.12 2.31 1yh5A9 VAL 70 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 1yh5A9 VAL 70 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.79 1yh5A9 VAL 71 H -0.02 0.27 0.25 -0.55 8.24 8.18 1yh5A9 VAL 71 HA -0.01 0.14 0.89 -0.75 4.13 4.40 1yh5A9 VAL 71 HB -0.02 -0.05 -0.01 -0.04 2.12 2.00 1yh5A9 VAL 71 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1yh5A9 VAL 71 HG23 -0.01 0.11 -0.30 -0.04 0.95 0.70 1yh5A9 ILE 72 H -0.01 0.16 0.11 -0.55 8.25 7.95 1yh5A9 ILE 72 HA -0.02 0.23 0.69 -0.75 4.18 4.32 1yh5A9 ILE 72 HB -0.02 -0.01 0.18 -0.04 1.89 2.00 1yh5A9 ILE 72 HG12 -0.02 0.07 -0.06 -0.04 1.49 1.44 1yh5A9 ILE 72 HG13 -0.01 -0.00 -0.07 -0.04 1.21 1.08 1yh5A9 ILE 72 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.76 1yh5A9 ILE 72 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 1yh5A9 GLU 73 H -0.03 0.94 0.23 -0.55 8.60 9.20 1yh5A9 GLU 73 HA -0.02 0.10 0.54 -0.75 4.29 4.16 1yh5A9 GLU 73 HB2 -0.03 -0.06 -0.32 -0.04 2.09 1.63 1yh5A9 GLU 73 HB3 -0.03 -0.00 0.15 -0.04 1.99 2.07 1yh5A9 GLU 73 HG2 -0.02 -0.00 -0.12 -0.04 2.34 2.16 1yh5A9 GLU 73 HG3 -0.02 -0.00 -0.07 -0.04 2.34 2.21 1yh5A9 LYS 74 H -0.04 0.20 -0.87 -0.55 8.42 7.15 1yh5A9 LYS 74 HA -0.04 -0.04 0.31 -0.75 4.32 3.80 1yh5A9 LYS 74 HB2 -0.07 0.22 0.41 -0.04 1.87 2.39 1yh5A9 LYS 74 HB3 -0.04 -0.15 0.19 -0.04 1.79 1.75 1yh5A9 LYS 74 HG2 -0.02 -0.12 -0.61 -0.04 1.46 0.66 1yh5A9 LYS 74 HG3 -0.02 0.12 -0.13 -0.04 1.46 1.39 1yh5A9 LYS 74 HD2 -0.01 -0.10 0.04 -0.04 1.69 1.57 1yh5A9 LYS 74 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1yh5A9 LYS 74 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1yh5A9 LYS 74 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1yh5A9 GLY 75 H -0.05 -0.07 0.24 -0.55 8.43 8.00 1yh5A9 GLY 75 HA2 -0.09 0.30 0.43 -0.51 4.01 4.15 1yh5A9 GLY 75 HA3 -0.10 0.18 0.93 -0.51 4.01 4.51 1yh5A9 GLU 76 H -0.02 -0.05 0.21 -0.55 8.60 8.19 1yh5A9 GLU 76 HA -0.02 0.07 0.37 -0.75 4.29 3.95 1yh5A9 GLU 76 HB2 -0.01 -0.04 0.18 -0.04 2.09 2.18 1yh5A9 GLU 76 HB3 -0.01 0.07 0.00 -0.04 1.99 2.02 1yh5A9 GLU 76 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 1yh5A9 GLU 76 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1yh5A9 LEU 77 H -0.01 -0.02 -0.82 -0.55 8.37 6.98 1yh5A9 LEU 77 HA -0.01 0.10 0.62 -0.75 4.35 4.31 1yh5A9 LEU 77 HB2 0.04 0.13 0.05 -0.04 1.64 1.82 1yh5A9 LEU 77 HB3 0.02 -0.01 0.15 -0.04 1.64 1.75 1yh5A9 LEU 77 HG 0.02 -0.12 0.00 -0.04 1.64 1.50 1yh5A9 LEU 77 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1yh5A9 LEU 77 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.67 1yh5A9 GLY 78 H -0.03 0.40 -0.43 -0.55 8.43 7.83 1yh5A9 GLY 78 HA2 -0.06 -0.01 0.24 -0.51 4.01 3.67 1yh5A9 GLY 78 HA3 -0.06 0.00 0.38 -0.51 4.01 3.82 1yh5A9 ARG 79 H -0.13 0.02 0.06 -0.55 8.46 7.85 1yh5A9 ARG 79 HA -0.34 -0.17 0.48 -0.75 4.34 3.56 1yh5A9 ARG 79 HB2 -0.39 -0.02 0.05 -0.04 1.90 1.51 1yh5A9 ARG 79 HB3 -1.34 0.08 0.10 -0.04 1.80 0.60 1yh5A9 ARG 79 HG2 -0.23 -0.03 0.00 -0.04 1.67 1.37 1yh5A9 ARG 79 HG3 -0.16 -0.02 -0.12 -0.04 1.67 1.33 1yh5A9 ARG 79 HD2 -0.16 -0.01 0.02 -0.04 3.22 3.03 1yh5A9 ARG 79 HD3 -0.20 0.13 0.11 -0.04 3.22 3.22 1yh5A9 HIS 80 H -0.13 0.19 0.33 -0.55 8.41 8.26 1yh5A9 HIS 80 HA 0.10 0.15 0.55 -0.75 4.63 4.67 1yh5A9 HIS 80 HB2 0.13 -0.04 0.17 -0.04 3.26 3.48 1yh5A9 HIS 80 HB3 0.01 -0.02 0.23 -0.04 3.20 3.38 1yh5A9 HIS 80 HD2 0.14 0.07 0.02 -0.04 6.97 7.16 1yh5A9 HIS 80 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 1yh5A9 LYS 81 H -0.06 0.58 0.41 -0.55 8.42 8.80 1yh5A9 LYS 81 HA -0.23 0.12 0.71 -0.75 4.32 4.17 1yh5A9 LYS 81 HB2 -0.08 0.09 0.11 -0.04 1.87 1.95 1yh5A9 LYS 81 HB3 -0.09 -0.05 -0.42 -0.04 1.79 1.19 1yh5A9 LYS 81 HG2 -0.04 0.06 -0.15 -0.04 1.46 1.29 1yh5A9 LYS 81 HG3 -0.04 0.01 -0.45 -0.04 1.46 0.94 1yh5A9 LYS 81 HD2 -0.05 -0.09 -0.21 -0.04 1.69 1.30 1yh5A9 LYS 81 HD3 -0.02 -0.06 -0.19 -0.04 1.68 1.37 1yh5A9 LYS 81 HE2 -0.02 -0.07 -0.17 -0.04 2.99 2.68 1yh5A9 LYS 81 HE3 -0.03 0.10 -0.16 -0.04 2.99 2.85 1yh5A9 GLN 82 H -0.10 0.59 0.11 -0.55 8.47 8.52 1yh5A9 GLN 82 HA -0.04 0.23 1.19 -0.75 4.36 4.99 1yh5A9 GLN 82 HB2 -0.06 0.20 0.04 -0.04 2.15 2.29 1yh5A9 GLN 82 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.05 1yh5A9 GLN 82 HG2 -0.01 0.04 -0.00 -0.04 2.40 2.39 1yh5A9 GLN 82 HG3 -0.08 0.01 -0.31 -0.04 2.39 1.98 1yh5A9 GLN 82 HE21 -0.26 -0.05 -0.20 -0.04 6.97 6.42 1yh5A9 GLN 82 HE22 -0.03 -0.03 -0.06 -0.04 7.69 7.53 1yh5A9 ILE 83 H -0.02 0.52 0.42 -0.55 8.25 8.62 1yh5A9 ILE 83 HA -0.02 0.32 1.02 -0.75 4.18 4.74 1yh5A9 ILE 83 HB -0.03 0.00 -0.05 -0.04 1.89 1.78 1yh5A9 ILE 83 HG12 -0.01 0.09 -0.38 -0.04 1.49 1.14 1yh5A9 ILE 83 HG13 -0.01 -0.02 -0.42 -0.04 1.21 0.72 1yh5A9 ILE 83 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1yh5A9 ILE 83 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 1yh5A9 LYS 84 H -0.03 0.29 0.26 -0.55 8.42 8.39 1yh5A9 LYS 84 HA -0.04 0.36 0.93 -0.75 4.32 4.81 1yh5A9 LYS 84 HB2 -0.02 -0.02 -0.24 -0.04 1.87 1.54 1yh5A9 LYS 84 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 1yh5A9 LYS 84 HG2 -0.03 0.04 -0.38 -0.04 1.46 1.06 1yh5A9 LYS 84 HG3 -0.02 -0.05 -0.37 -0.04 1.46 0.98 1yh5A9 LYS 84 HD2 -0.02 0.05 -0.26 -0.04 1.69 1.42 1yh5A9 LYS 84 HD3 -0.01 -0.08 -0.36 -0.04 1.68 1.19 1yh5A9 LYS 84 HE2 -0.01 0.01 -0.16 -0.04 2.99 2.79 1yh5A9 LYS 84 HE3 -0.01 -0.00 -0.14 -0.04 2.99 2.79 1yh5A9 ILE 85 H -0.08 0.49 0.20 -0.55 8.25 8.31 1yh5A9 ILE 85 HA -0.06 0.23 0.68 -0.75 4.18 4.27 1yh5A9 ILE 85 HB -0.16 -0.03 0.17 -0.04 1.89 1.82 1yh5A9 ILE 85 HG12 -0.38 0.02 -0.09 -0.04 1.49 1.00 1yh5A9 ILE 85 HG13 -0.13 0.04 -0.14 -0.04 1.21 0.94 1yh5A9 ILE 85 HG23 -0.09 0.03 -0.23 -0.04 0.93 0.60 1yh5A9 ILE 85 HD13 -0.14 -0.01 -0.19 -0.04 0.88 0.49 1yh5A9 ILE 86 H -0.02 0.53 0.29 -0.55 8.25 8.50 1yh5A9 ILE 86 HA -0.01 0.17 0.80 -0.75 4.18 4.39 1yh5A9 ILE 86 HB -0.01 0.01 0.24 -0.04 1.89 2.09 1yh5A9 ILE 86 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 1yh5A9 ILE 86 HG13 -0.02 0.01 -0.13 -0.04 1.21 1.03 1yh5A9 ILE 86 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.90 1yh5A9 ILE 86 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1yh5A9 ASN 87 H -0.00 0.40 0.25 -0.55 8.53 8.63 1yh5A9 ASN 87 HA 0.01 -0.02 0.38 -0.75 4.76 4.37 1yh5A9 ASN 87 HB2 0.01 -0.02 -0.11 -0.04 2.88 2.71 1yh5A9 ASN 87 HB3 0.01 0.05 0.12 -0.04 2.79 2.93 1yh5A9 ASN 87 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 1yh5A9 ASN 87 HD22 0.00 -0.04 0.05 -0.04 7.74 7.71 1yh5A9 PRO 88 HA 0.06 0.13 0.29 -0.51 4.44 4.41 1yh5A9 PRO 88 HB2 0.10 -0.03 0.06 -0.04 2.28 2.36 1yh5A9 PRO 88 HB3 0.13 0.05 0.08 -0.04 2.02 2.24 1yh5A9 PRO 88 HG2 0.05 0.00 -0.03 -0.04 2.03 2.01 1yh5A9 PRO 88 HG3 0.03 0.03 -0.02 -0.04 2.03 2.02 1yh5A9 PRO 88 HD2 0.02 0.07 0.06 -0.04 3.68 3.80 1yh5A9 PRO 88 HD3 0.01 0.09 0.05 -0.04 3.65 3.76 1yh5A9 GLN 89 H 0.10 0.12 0.14 -0.55 8.47 8.29 1yh5A9 GLN 89 HA 0.03 0.08 0.65 -0.75 4.36 4.36 1yh5A9 GLN 89 HB2 0.04 0.22 0.17 -0.04 2.15 2.54 1yh5A9 GLN 89 HB3 0.02 -0.11 0.06 -0.04 2.02 1.95 1yh5A9 GLN 89 HG2 0.02 0.08 0.22 -0.04 2.40 2.69 1yh5A9 GLN 89 HG3 0.03 0.04 -0.24 -0.04 2.39 2.18 1yh5A9 GLN 89 HE21 0.01 -0.03 0.05 -0.04 6.97 6.95 1yh5A9 GLN 89 HE22 0.01 -0.10 0.02 -0.04 7.69 7.59 1yh5A9 GLN 90 H 0.04 0.32 0.25 -0.55 8.47 8.54 1yh5A9 GLN 90 HA -0.01 0.17 0.90 -0.75 4.36 4.67 1yh5A9 GLN 90 HB2 -0.06 0.09 -0.02 -0.04 2.15 2.12 1yh5A9 GLN 90 HB3 -0.05 -0.11 0.08 -0.04 2.02 1.90 1yh5A9 GLN 90 HG2 -0.01 0.03 -0.10 -0.04 2.40 2.28 1yh5A9 GLN 90 HG3 -0.00 -0.04 -0.37 -0.04 2.39 1.93 1yh5A9 GLN 90 HE21 -0.05 -0.02 -0.05 -0.04 6.97 6.81 1yh5A9 GLN 90 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.56 1yh5A9 ILE 91 H -0.05 0.11 -0.00 -0.55 8.25 7.76 1yh5A9 ILE 91 HA -0.21 0.18 0.58 -0.75 4.18 3.97 1yh5A9 ILE 91 HB 0.02 0.13 -0.18 -0.04 1.89 1.83 1yh5A9 ILE 91 HG12 -0.02 -0.08 -0.11 -0.04 1.49 1.24 1yh5A9 ILE 91 HG13 -0.06 0.06 -0.01 -0.04 1.21 1.16 1yh5A9 ILE 91 HG23 -0.00 -0.02 0.03 -0.04 0.93 0.89 1yh5A9 ILE 91 HD13 0.07 -0.00 -0.03 -0.04 0.88 0.88 1yh5A9 PRO 92 HA -0.05 0.15 0.57 -0.51 4.44 4.60 1yh5A9 PRO 92 HB2 -0.07 -0.13 0.07 -0.04 2.28 2.11 1yh5A9 PRO 92 HB3 -0.05 0.07 0.12 -0.04 2.02 2.12 1yh5A9 PRO 92 HG2 -0.14 0.10 0.08 -0.04 2.03 2.03 1yh5A9 PRO 92 HG3 -0.10 0.06 0.05 -0.04 2.03 2.00 1yh5A9 PRO 92 HD2 -0.27 0.15 0.18 -0.04 3.68 3.69 1yh5A9 PRO 92 HD3 -0.21 0.16 -0.01 -0.04 3.65 3.55 1yh5A9 PRO 93 HA -0.02 0.09 0.38 -0.51 4.44 4.37 1yh5A9 PRO 93 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1yh5A9 PRO 93 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1yh5A9 PRO 93 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1yh5A9 PRO 93 HG3 -0.01 0.10 0.12 -0.04 2.03 2.19 1yh5A9 PRO 93 HD2 -0.03 0.07 0.26 -0.04 3.68 3.95 1yh5A9 PRO 93 HD3 -0.03 0.32 0.33 -0.04 3.65 4.23 1yh5A9 GLU 94 H -0.03 0.08 -0.56 -0.55 8.60 7.54 1yh5A9 GLU 94 HA -0.00 -0.01 0.29 -0.75 4.29 3.81 1yh5A9 GLU 94 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.07 1yh5A9 GLU 94 HB3 -0.02 0.08 -0.03 -0.04 1.99 1.98 1yh5A9 GLU 94 HG2 0.02 0.05 -0.04 -0.04 2.34 2.33 1yh5A9 GLU 94 HG3 0.05 0.01 -0.05 -0.04 2.34 2.31 1yh5A9 VAL 95 H -0.04 0.35 -0.36 -0.55 8.24 7.64 1yh5A9 VAL 95 HA 0.01 0.08 0.42 -0.75 4.13 3.88 1yh5A9 VAL 95 HB -0.05 -0.01 0.14 -0.04 2.12 2.15 1yh5A9 VAL 95 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 1yh5A9 VAL 95 HG23 -0.10 0.02 0.04 -0.04 0.95 0.86 1yh5A9 ALA 96 H -0.01 0.10 -0.03 -0.55 8.40 7.92 1yh5A9 ALA 96 HA 0.01 0.05 0.31 -0.75 4.34 3.95 1yh5A9 ALA 96 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1yh5A9 ALA 97 H -0.01 0.36 -0.00 -0.55 8.40 8.20 1yh5A9 ALA 97 HA -0.01 -0.00 0.33 -0.75 4.34 3.90 1yh5A9 ALA 97 HB3 -0.01 -0.04 0.03 -0.04 1.41 1.35 1yh5A9 LEU 98 H -0.01 0.35 -0.33 -0.55 8.37 7.84 1yh5A9 LEU 98 HA -0.03 -0.00 0.35 -0.75 4.35 3.91 1yh5A9 LEU 98 HB2 -0.02 0.38 -0.03 -0.04 1.64 1.93 1yh5A9 LEU 98 HB3 -0.02 0.10 0.04 -0.04 1.64 1.71 1yh5A9 LEU 98 HG -0.08 -0.26 0.21 -0.04 1.64 1.47 1yh5A9 LEU 98 HD13 -0.05 0.01 0.08 -0.04 0.93 0.94 1yh5A9 LEU 98 HD23 -0.04 -0.00 0.06 -0.04 0.89 0.87 1yh5A9 ILE 99 H -0.02 0.01 -0.67 -0.55 8.25 7.02 1yh5A9 ILE 99 HA -0.03 0.18 0.51 -0.75 4.18 4.08 1yh5A9 ILE 99 HB -0.02 -0.06 -0.03 -0.04 1.89 1.74 1yh5A9 ILE 99 HG12 -0.02 0.07 0.02 -0.04 1.49 1.52 1yh5A9 ILE 99 HG13 -0.01 0.02 -0.09 -0.04 1.21 1.09 1yh5A9 ILE 99 HG23 -0.02 0.00 0.03 -0.04 0.93 0.90 1yh5A9 ILE 99 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 1yh5A9 ASN 100 H -0.02 0.05 -0.41 -0.55 8.53 7.60 1yh5A9 ASN 100 HA -0.01 0.14 0.33 -0.75 4.76 4.46 1yh5A9 ASN 100 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 1yh5A9 ASN 100 HB3 0.02 -0.10 0.02 -0.04 2.79 2.69 1yh5A9 ASN 100 HD21 0.03 0.01 0.00 -0.04 7.03 7.04 1yh5A9 ASN 100 HD22 0.05 -0.05 0.01 -0.04 7.74 7.71 1yh5A9 LEU 101 H -0.06 0.21 -1.22 -0.55 8.37 6.76 1yh5A9 LEU 101 HA -0.07 0.03 0.28 -0.75 4.35 3.83 1yh5A9 LEU 101 HB2 -0.08 0.03 -0.24 -0.04 1.64 1.30 1yh5A9 LEU 101 HB3 -0.06 0.01 0.16 -0.04 1.64 1.70 1yh5A9 LEU 101 HG -0.07 -0.05 0.01 -0.04 1.64 1.50 1yh5A9 LEU 101 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 1yh5A9 LEU 101 HD23 -0.05 -0.02 0.05 -0.04 0.89 0.84 1yh5A9 GLU 102 H -0.17 0.09 -0.18 -0.55 8.60 7.79 1yh5A9 GLU 102 HA -0.55 -0.05 0.27 -0.75 4.29 3.20 1yh5A9 GLU 102 HB2 -0.09 0.23 0.15 -0.04 2.09 2.34 1yh5A9 GLU 102 HB3 -0.14 -0.05 0.17 -0.04 1.99 1.93 1yh5A9 GLU 102 HG2 -0.11 0.00 0.00 -0.04 2.34 2.19 1yh5A9 GLU 102 HG3 -0.08 -0.10 -0.38 -0.04 2.34 1.74 1yh5A9 HIS 103 H -0.26 -0.19 -0.45 -0.55 8.41 6.96 1yh5A9 HIS 103 HA 0.02 -0.18 0.30 -0.75 4.63 4.02 1yh5A9 HIS 103 HB2 0.03 0.22 0.20 -0.04 3.26 3.66 1yh5A9 HIS 103 HB3 0.01 -0.11 0.11 -0.04 3.20 3.17 1yh5A9 HIS 103 HD2 0.03 0.09 -0.11 -0.04 6.97 6.93 1yh5A9 HIS 103 HE1 0.01 0.00 -0.07 -0.04 7.75 7.64 1yh5A9 HIS 104 H 0.16 -0.02 0.13 -0.55 8.41 8.13 1yh5A9 HIS 104 HA -0.00 0.21 0.66 -0.75 4.63 4.75 1yh5A9 HIS 104 HB2 -0.01 0.18 -0.21 -0.04 3.26 3.18 1yh5A9 HIS 104 HB3 -0.01 -0.18 0.05 -0.04 3.20 3.02 1yh5A9 HIS 104 HD2 -0.04 -0.05 -0.06 -0.04 6.97 6.78 1yh5A9 HIS 104 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.64 1yh5A9 HIS 105 H 0.05 -0.02 0.15 -0.55 8.41 8.05 1yh5A9 HIS 105 HA -0.50 0.02 0.41 -0.75 4.63 3.82 1yh5A9 HIS 105 HB2 -0.19 -0.03 0.10 -0.04 3.26 3.11 1yh5A9 HIS 105 HB3 -0.17 0.04 -0.04 -0.04 3.20 2.98 1yh5A9 HIS 105 HD2 -0.19 -0.02 -0.10 -0.04 6.97 6.61 1yh5A9 HIS 105 HE1 0.04 -0.00 0.03 -0.04 7.75 7.77 1yh5A9 HIS 106 H -0.81 0.03 0.10 -0.55 8.41 7.19 1yh5A9 HIS 106 HA -0.11 0.15 0.38 -0.75 4.63 4.30 1yh5A9 HIS 106 HB2 -0.23 -0.01 0.23 -0.04 3.26 3.22 1yh5A9 HIS 106 HB3 -0.04 0.01 0.19 -0.04 3.20 3.32 1yh5A9 HIS 106 HD2 -0.01 0.04 0.02 -0.04 6.97 6.97 1yh5A9 HIS 106 HE1 0.03 -0.01 0.03 -0.04 7.75 7.75 1yh5A9 HIS 107 H 0.18 0.06 0.11 -0.55 8.41 8.22 1yh5A9 HIS 107 HA -0.03 0.09 0.47 -0.75 4.63 4.40 1yh5A9 HIS 107 HB2 -0.02 0.05 0.04 -0.04 3.26 3.29 1yh5A9 HIS 107 HB3 -0.03 0.00 0.12 -0.04 3.20 3.24 1yh5A9 HIS 107 HD2 -0.07 -0.04 0.11 -0.04 6.97 6.93 1yh5A9 HIS 107 HE1 0.04 0.01 -0.03 -0.04 7.75 7.73 1yh5A9 HIS 108 H 0.07 0.16 0.08 -0.55 8.41 8.18 1yh5A9 HIS 108 HA -0.11 0.14 0.28 -0.75 4.63 4.20 1yh5A9 HIS 108 HB2 -0.06 0.07 0.04 -0.04 3.26 3.27 1yh5A9 HIS 108 HB3 -0.04 -0.01 0.09 -0.04 3.20 3.20 1yh5A9 HIS 108 HD2 -0.04 0.01 0.00 -0.04 6.97 6.90 1yh5A9 HIS 108 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69