============================================================================= 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 -12.198 -0.250 -8.007 -99.200 -91.000 HIS 34 0.900 -4.595 3.716 -13.665 -99.200 -91.000 HIS 54 0.900 -1.777 -13.874 -3.856 -99.200 -91.000 PHE 58 1.000 0.709 -9.675 -5.567 -99.200 -91.000 PHE 63 1.000 5.163 -1.405 -1.740 -99.200 -91.000 HIS 80 0.900 -15.277 1.062 -3.852 -99.200 -91.000 HIS 103 0.900 21.211 11.740 7.009 -99.200 -91.000 HIS 104 0.900 19.368 11.620 13.540 -99.200 -91.000 HIS 105 0.900 21.664 21.431 14.695 -99.200 -91.000 HIS 106 0.900 25.518 15.287 14.414 -99.200 -91.000 HIS 107 0.900 22.349 21.130 9.829 -99.200 -91.000 HIS 108 0.900 27.425 23.173 14.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yh5A5 MET 1 HA -0.00 -0.01 0.11 -0.75 4.52 3.86 1yh5A5 MET 1 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.12 1yh5A5 MET 1 HB3 -0.00 0.00 0.04 -0.04 2.03 2.03 1yh5A5 MET 1 HG2 -0.00 0.01 -0.00 -0.04 2.63 2.59 1yh5A5 MET 1 HG3 -0.00 -0.05 -0.06 -0.04 2.56 2.41 1yh5A5 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1yh5A5 ASP 2 H -0.00 0.25 0.06 -0.55 8.40 8.16 1yh5A5 ASP 2 HA -0.00 -0.00 0.40 -0.75 4.63 4.28 1yh5A5 ASP 2 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.79 1yh5A5 ASP 2 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.66 1yh5A5 GLY 3 H -0.00 0.16 0.21 -0.55 8.43 8.25 1yh5A5 GLY 3 HA2 -0.00 0.03 0.43 -0.51 4.01 3.96 1yh5A5 GLY 3 HA3 -0.00 0.03 0.41 -0.51 4.01 3.94 1yh5A5 VAL 4 H -0.00 0.55 0.35 -0.55 8.24 8.59 1yh5A5 VAL 4 HA -0.00 0.11 0.61 -0.75 4.13 4.10 1yh5A5 VAL 4 HB -0.00 -0.07 -0.03 -0.04 2.12 1.97 1yh5A5 VAL 4 HG13 -0.01 0.10 0.03 -0.04 0.97 1.05 1yh5A5 VAL 4 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 1yh5A5 MET 5 H -0.00 -0.06 -0.06 -0.55 8.47 7.81 1yh5A5 MET 5 HA 0.00 -0.03 0.27 -0.75 4.52 4.01 1yh5A5 MET 5 HB2 0.00 0.28 -0.16 -0.04 2.15 2.24 1yh5A5 MET 5 HB3 0.00 -0.13 0.16 -0.04 2.03 2.02 1yh5A5 MET 5 HG2 0.00 -0.07 -0.10 -0.04 2.63 2.42 1yh5A5 MET 5 HG3 0.00 0.11 -0.39 -0.04 2.56 2.24 1yh5A5 MET 5 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 1yh5A5 SER 6 H 0.00 0.09 0.14 -0.55 8.46 8.15 1yh5A5 SER 6 HA 0.00 0.07 0.60 -0.75 4.49 4.42 1yh5A5 SER 6 HB2 0.01 0.21 0.12 -0.04 3.95 4.25 1yh5A5 SER 6 HB3 0.01 -0.06 0.12 -0.04 3.93 3.96 1yh5A5 ALA 7 H 0.00 0.11 0.17 -0.55 8.40 8.14 1yh5A5 ALA 7 HA 0.01 0.10 0.34 -0.75 4.34 4.04 1yh5A5 ALA 7 HB3 0.01 -0.03 0.15 -0.04 1.41 1.50 1yh5A5 VAL 8 H 0.01 -0.11 -0.63 -0.55 8.24 6.97 1yh5A5 VAL 8 HA 0.02 0.35 0.80 -0.75 4.13 4.54 1yh5A5 VAL 8 HB 0.02 -0.05 0.10 -0.04 2.12 2.15 1yh5A5 VAL 8 HG13 0.04 0.01 -0.10 -0.04 0.97 0.87 1yh5A5 VAL 8 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 1yh5A5 THR 9 H 0.02 0.54 0.28 -0.55 8.28 8.57 1yh5A5 THR 9 HA 0.01 0.11 0.98 -0.75 4.39 4.74 1yh5A5 THR 9 HB 0.01 -0.12 0.10 -0.04 4.32 4.27 1yh5A5 THR 9 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1yh5A5 VAL 10 H 0.01 0.11 0.18 -0.55 8.24 7.99 1yh5A5 VAL 10 HA 0.02 0.14 0.70 -0.75 4.13 4.23 1yh5A5 VAL 10 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 1yh5A5 VAL 10 HG13 0.01 0.03 0.11 -0.04 0.97 1.09 1yh5A5 VAL 10 HG23 0.01 -0.00 0.02 -0.04 0.95 0.95 1yh5A5 ASN 11 H 0.02 0.44 0.35 -0.55 8.53 8.79 1yh5A5 ASN 11 HA 0.01 0.14 0.66 -0.75 4.76 4.82 1yh5A5 ASN 11 HB2 0.02 0.03 -0.27 -0.04 2.88 2.61 1yh5A5 ASN 11 HB3 0.01 -0.17 0.06 -0.04 2.79 2.65 1yh5A5 ASN 11 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.92 1yh5A5 ASN 11 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 1yh5A5 ASP 12 H 0.01 0.13 0.10 -0.55 8.40 8.09 1yh5A5 ASP 12 HA 0.01 0.08 0.42 -0.75 4.63 4.39 1yh5A5 ASP 12 HB2 0.01 -0.06 0.16 -0.04 2.71 2.78 1yh5A5 ASP 12 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1yh5A5 ASP 13 H 0.01 0.05 -0.14 -0.55 8.40 7.78 1yh5A5 ASP 13 HA 0.02 0.26 0.82 -0.75 4.63 4.97 1yh5A5 ASP 13 HB2 0.01 -0.03 0.19 -0.04 2.71 2.84 1yh5A5 ASP 13 HB3 0.02 0.02 0.20 -0.04 2.70 2.90 1yh5A5 GLY 14 H 0.02 0.35 -0.15 -0.55 8.43 8.10 1yh5A5 GLY 14 HA2 0.03 0.13 0.39 -0.51 4.01 4.06 1yh5A5 GLY 14 HA3 0.03 0.08 0.39 -0.51 4.01 4.01 1yh5A5 LEU 15 H 0.04 0.45 0.21 -0.55 8.37 8.52 1yh5A5 LEU 15 HA 0.02 0.16 0.82 -0.75 4.35 4.60 1yh5A5 LEU 15 HB2 0.04 0.09 -0.07 -0.04 1.64 1.66 1yh5A5 LEU 15 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.56 1yh5A5 LEU 15 HG 0.07 -0.01 0.15 -0.04 1.64 1.81 1yh5A5 LEU 15 HD13 0.10 -0.00 -0.11 -0.04 0.93 0.88 1yh5A5 LEU 15 HD23 0.06 -0.03 -0.20 -0.04 0.89 0.68 1yh5A5 VAL 16 H 0.02 0.65 0.31 -0.55 8.24 8.67 1yh5A5 VAL 16 HA 0.01 0.14 0.82 -0.75 4.13 4.34 1yh5A5 VAL 16 HB 0.01 0.02 0.15 -0.04 2.12 2.26 1yh5A5 VAL 16 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 1yh5A5 VAL 16 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 1yh5A5 LEU 17 H 0.00 0.37 0.38 -0.55 8.37 8.57 1yh5A5 LEU 17 HA 0.01 0.24 0.80 -0.75 4.35 4.64 1yh5A5 LEU 17 HB2 -0.01 0.01 -0.20 -0.04 1.64 1.40 1yh5A5 LEU 17 HB3 -0.03 -0.00 -0.00 -0.04 1.64 1.56 1yh5A5 LEU 17 HG 0.02 0.04 0.03 -0.04 1.64 1.69 1yh5A5 LEU 17 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1yh5A5 LEU 17 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 1yh5A5 ARG 18 H 0.02 0.15 0.18 -0.55 8.46 8.26 1yh5A5 ARG 18 HA 0.02 0.11 0.79 -0.75 4.34 4.52 1yh5A5 ARG 18 HB2 0.02 0.01 0.21 -0.04 1.90 2.10 1yh5A5 ARG 18 HB3 0.04 0.08 0.21 -0.04 1.80 2.09 1yh5A5 ARG 18 HG2 0.07 -0.00 0.25 -0.04 1.67 1.94 1yh5A5 ARG 18 HG3 0.04 -0.06 0.06 -0.04 1.67 1.67 1yh5A5 ARG 18 HD2 0.05 0.02 0.03 -0.04 3.22 3.28 1yh5A5 ARG 18 HD3 0.03 -0.07 0.02 -0.04 3.22 3.17 1yh5A5 LEU 19 H 0.06 0.31 0.45 -0.55 8.37 8.65 1yh5A5 LEU 19 HA 0.07 0.06 0.81 -0.75 4.35 4.54 1yh5A5 LEU 19 HB2 0.02 0.08 0.02 -0.04 1.64 1.71 1yh5A5 LEU 19 HB3 0.03 -0.10 0.07 -0.04 1.64 1.60 1yh5A5 LEU 19 HG 0.01 0.09 0.07 -0.04 1.64 1.77 1yh5A5 LEU 19 HD13 -0.01 -0.01 -0.34 -0.04 0.93 0.53 1yh5A5 LEU 19 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.71 1yh5A5 TYR 20 H 0.13 0.38 0.05 -0.55 8.29 8.30 1yh5A5 TYR 20 HA 0.06 0.17 0.44 -0.75 4.56 4.48 1yh5A5 TYR 20 HB2 0.06 0.02 -0.40 -0.04 3.06 2.70 1yh5A5 TYR 20 HB3 0.05 -0.08 -0.05 -0.04 2.98 2.86 1yh5A5 TYR 20 HD2 0.09 -0.02 -0.18 -0.04 7.15 7.00 1yh5A5 TYR 20 HE2 0.12 -0.01 -0.05 -0.04 6.85 6.87 1yh5A5 ILE 21 H -0.15 0.30 0.21 -0.55 8.25 8.06 1yh5A5 ILE 21 HA 0.01 0.31 0.63 -0.75 4.18 4.37 1yh5A5 ILE 21 HB -0.12 -0.22 0.16 -0.04 1.89 1.68 1yh5A5 ILE 21 HG12 -0.04 -0.02 -0.02 -0.04 1.49 1.36 1yh5A5 ILE 21 HG13 -0.03 0.11 0.04 -0.04 1.21 1.29 1yh5A5 ILE 21 HG23 -0.05 0.02 -0.06 -0.04 0.93 0.79 1yh5A5 ILE 21 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 1yh5A5 GLN 22 H -0.00 0.39 0.14 -0.55 8.47 8.45 1yh5A5 GLN 22 HA 0.00 0.17 0.72 -0.75 4.36 4.50 1yh5A5 GLN 22 HB2 0.05 -0.12 -0.03 -0.04 2.15 2.01 1yh5A5 GLN 22 HB3 0.05 0.06 -0.05 -0.04 2.02 2.04 1yh5A5 GLN 22 HG2 0.19 0.06 -0.04 -0.04 2.40 2.57 1yh5A5 GLN 22 HG3 0.27 0.04 -0.67 -0.04 2.39 1.99 1yh5A5 GLN 22 HE21 0.16 0.03 -0.06 -0.04 6.97 7.06 1yh5A5 GLN 22 HE22 0.06 -0.03 -0.07 -0.04 7.69 7.61 1yh5A5 PRO 23 HA -0.03 0.21 0.54 -0.51 4.44 4.65 1yh5A5 PRO 23 HB2 -0.02 -0.02 -0.11 -0.04 2.28 2.08 1yh5A5 PRO 23 HB3 -0.03 0.23 -0.02 -0.04 2.02 2.16 1yh5A5 PRO 23 HG2 -0.04 0.02 0.01 -0.04 2.03 1.98 1yh5A5 PRO 23 HG3 -0.05 -0.01 -0.04 -0.04 2.03 1.89 1yh5A5 PRO 23 HD2 -0.03 0.14 0.12 -0.04 3.68 3.86 1yh5A5 PRO 23 HD3 -0.06 0.09 -0.09 -0.04 3.65 3.55 1yh5A5 LYS 24 H -0.02 0.29 0.09 -0.55 8.42 8.22 1yh5A5 LYS 24 HA -0.02 -0.03 0.35 -0.75 4.32 3.87 1yh5A5 LYS 24 HB2 -0.01 0.12 -0.13 -0.04 1.87 1.81 1yh5A5 LYS 24 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 1yh5A5 LYS 24 HG2 -0.02 0.09 -0.00 -0.04 1.46 1.49 1yh5A5 LYS 24 HG3 -0.02 -0.08 -0.25 -0.04 1.46 1.07 1yh5A5 LYS 24 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1yh5A5 LYS 24 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1yh5A5 LYS 24 HE2 -0.02 -0.08 -0.05 -0.04 2.99 2.79 1yh5A5 LYS 24 HE3 -0.01 0.06 -0.13 -0.04 2.99 2.87 1yh5A5 ALA 25 H -0.02 0.30 -0.28 -0.55 8.40 7.86 1yh5A5 ALA 25 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1yh5A5 ALA 25 HB3 0.01 0.07 -0.22 -0.04 1.41 1.23 1yh5A5 SER 26 H -0.01 0.17 0.04 -0.55 8.46 8.12 1yh5A5 SER 26 HA -0.01 0.01 0.25 -0.75 4.49 3.99 1yh5A5 SER 26 HB2 -0.00 -0.10 -0.33 -0.04 3.95 3.48 1yh5A5 SER 26 HB3 -0.01 0.27 -0.07 -0.04 3.93 4.08 1yh5A5 ARG 27 H -0.02 -0.13 -1.15 -0.55 8.46 6.61 1yh5A5 ARG 27 HA -0.03 -0.12 0.21 -0.75 4.34 3.64 1yh5A5 ARG 27 HB2 -0.01 0.05 -0.22 -0.04 1.90 1.67 1yh5A5 ARG 27 HB3 -0.02 0.01 0.04 -0.04 1.80 1.79 1yh5A5 ARG 27 HG2 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1yh5A5 ARG 27 HG3 -0.01 0.03 -0.08 -0.04 1.67 1.57 1yh5A5 ARG 27 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.11 1yh5A5 ARG 27 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.16 1yh5A5 ASP 28 H -0.02 0.03 0.31 -0.55 8.40 8.17 1yh5A5 ASP 28 HA -0.04 -0.11 0.52 -0.75 4.63 4.24 1yh5A5 ASP 28 HB2 0.02 0.18 0.07 -0.04 2.71 2.94 1yh5A5 ASP 28 HB3 0.03 -0.08 0.16 -0.04 2.70 2.78 1yh5A5 SER 29 H -0.14 -0.06 0.20 -0.55 8.46 7.91 1yh5A5 SER 29 HA -0.15 0.33 0.46 -0.75 4.49 4.37 1yh5A5 SER 29 HB2 -1.14 -0.04 0.12 -0.04 3.95 2.85 1yh5A5 SER 29 HB3 -0.54 -0.06 0.07 -0.04 3.93 3.36 1yh5A5 ILE 30 H -0.02 0.02 0.15 -0.55 8.25 7.85 1yh5A5 ILE 30 HA 0.06 0.04 0.45 -0.75 4.18 3.97 1yh5A5 ILE 30 HB 0.13 0.25 0.09 -0.04 1.89 2.31 1yh5A5 ILE 30 HG12 0.19 0.02 0.02 -0.04 1.49 1.67 1yh5A5 ILE 30 HG13 0.38 -0.11 -0.23 -0.04 1.21 1.21 1yh5A5 ILE 30 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 1yh5A5 ILE 30 HD13 0.20 0.01 -0.05 -0.04 0.88 0.99 1yh5A5 VAL 31 H 0.01 0.07 0.03 -0.55 8.24 7.80 1yh5A5 VAL 31 HA -0.01 0.31 0.88 -0.75 4.13 4.55 1yh5A5 VAL 31 HB -0.01 -0.10 -0.03 -0.04 2.12 1.93 1yh5A5 VAL 31 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.85 1yh5A5 VAL 31 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.69 1yh5A5 GLY 32 H -0.04 0.01 0.04 -0.55 8.43 7.90 1yh5A5 GLY 32 HA2 -0.20 0.20 0.58 -0.51 4.01 4.09 1yh5A5 GLY 32 HA3 -0.34 0.06 0.36 -0.51 4.01 3.58 1yh5A5 LEU 33 H -0.03 0.20 -0.02 -0.55 8.37 7.98 1yh5A5 LEU 33 HA 0.07 -0.06 0.56 -0.75 4.35 4.17 1yh5A5 LEU 33 HB2 0.06 0.06 0.16 -0.04 1.64 1.87 1yh5A5 LEU 33 HB3 0.05 0.00 0.14 -0.04 1.64 1.80 1yh5A5 LEU 33 HG 0.02 -0.00 0.05 -0.04 1.64 1.67 1yh5A5 LEU 33 HD13 0.06 0.01 0.05 -0.04 0.93 1.01 1yh5A5 LEU 33 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1yh5A5 HIS 34 H 0.35 0.74 0.56 -0.55 8.41 9.51 1yh5A5 HIS 34 HA 0.01 0.16 0.75 -0.75 4.63 4.80 1yh5A5 HIS 34 HB2 0.00 -0.09 0.11 -0.04 3.26 3.24 1yh5A5 HIS 34 HB3 0.01 -0.01 -0.27 -0.04 3.20 2.89 1yh5A5 HIS 34 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.86 1yh5A5 HIS 34 HE1 -0.05 -0.04 0.02 -0.04 7.75 7.64 1yh5A5 GLY 35 H -0.04 0.09 0.14 -0.55 8.43 8.07 1yh5A5 GLY 35 HA2 -0.15 0.03 0.35 -0.51 4.01 3.74 1yh5A5 GLY 35 HA3 -0.26 0.10 0.55 -0.51 4.01 3.89 1yh5A5 ASP 36 H -0.07 0.15 0.15 -0.55 8.40 8.08 1yh5A5 ASP 36 HA -0.01 0.09 0.62 -0.75 4.63 4.57 1yh5A5 ASP 36 HB2 -0.01 0.03 0.21 -0.04 2.71 2.90 1yh5A5 ASP 36 HB3 -0.02 -0.00 0.12 -0.04 2.70 2.76 1yh5A5 GLU 37 H 0.00 0.28 -0.59 -0.55 8.60 7.74 1yh5A5 GLU 37 HA 0.05 0.09 0.39 -0.75 4.29 4.07 1yh5A5 GLU 37 HB2 0.14 0.04 -0.30 -0.04 2.09 1.93 1yh5A5 GLU 37 HB3 0.06 0.02 -0.37 -0.04 1.99 1.66 1yh5A5 GLU 37 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.23 1yh5A5 GLU 37 HG3 0.08 0.01 -0.44 -0.04 2.34 1.95 1yh5A5 VAL 38 H 0.06 0.38 -0.03 -0.55 8.24 8.10 1yh5A5 VAL 38 HA 0.09 0.07 0.71 -0.75 4.13 4.24 1yh5A5 VAL 38 HB 0.03 0.01 0.13 -0.04 2.12 2.26 1yh5A5 VAL 38 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 1yh5A5 VAL 38 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 1yh5A5 LYS 39 H 0.09 0.20 0.05 -0.55 8.42 8.20 1yh5A5 LYS 39 HA 0.14 0.28 0.52 -0.75 4.32 4.50 1yh5A5 LYS 39 HB2 0.01 -0.32 0.07 -0.04 1.87 1.58 1yh5A5 LYS 39 HB3 0.04 -0.00 -0.01 -0.04 1.79 1.77 1yh5A5 LYS 39 HG2 0.05 0.06 -0.03 -0.04 1.46 1.51 1yh5A5 LYS 39 HG3 0.11 0.20 0.08 -0.04 1.46 1.80 1yh5A5 LYS 39 HD2 0.09 0.04 0.01 -0.04 1.69 1.78 1yh5A5 LYS 39 HD3 -0.06 -0.10 0.00 -0.04 1.68 1.49 1yh5A5 LYS 39 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.87 1yh5A5 LYS 39 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.91 1yh5A5 VAL 40 H 0.09 0.56 0.10 -0.55 8.24 8.45 1yh5A5 VAL 40 HA -0.00 -0.09 0.71 -0.75 4.13 3.99 1yh5A5 VAL 40 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 1yh5A5 VAL 40 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.77 1yh5A5 VAL 40 HG23 0.04 0.04 -0.28 -0.04 0.95 0.71 1yh5A5 ALA 41 H -0.01 0.11 0.01 -0.55 8.40 7.95 1yh5A5 ALA 41 HA -0.01 -0.05 0.82 -0.75 4.34 4.35 1yh5A5 ALA 41 HB3 -0.00 0.05 -0.14 -0.04 1.41 1.28 1yh5A5 ILE 42 H -0.03 0.47 0.18 -0.55 8.25 8.31 1yh5A5 ILE 42 HA -0.07 0.47 0.81 -0.75 4.18 4.63 1yh5A5 ILE 42 HB -0.04 0.04 0.03 -0.04 1.89 1.88 1yh5A5 ILE 42 HG12 -0.12 0.16 -0.51 -0.04 1.49 0.98 1yh5A5 ILE 42 HG13 -0.06 -0.03 -0.44 -0.04 1.21 0.64 1yh5A5 ILE 42 HG23 -0.06 -0.04 0.08 -0.04 0.93 0.87 1yh5A5 ILE 42 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1yh5A5 THR 43 H -0.07 0.34 0.19 -0.55 8.28 8.21 1yh5A5 THR 43 HA -0.03 -0.04 0.58 -0.75 4.39 4.14 1yh5A5 THR 43 HB -0.03 -0.04 0.11 -0.04 4.32 4.32 1yh5A5 THR 43 HG23 -0.07 0.05 0.04 -0.04 1.22 1.20 1yh5A5 ALA 44 H -0.05 0.01 -0.46 -0.55 8.40 7.35 1yh5A5 ALA 44 HA -0.03 0.17 0.75 -0.75 4.34 4.47 1yh5A5 ALA 44 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.30 1yh5A5 PRO 45 HA -0.02 0.13 0.32 -0.51 4.44 4.36 1yh5A5 PRO 45 HB2 -0.02 -0.22 0.09 -0.04 2.28 2.09 1yh5A5 PRO 45 HB3 -0.02 0.10 0.17 -0.04 2.02 2.23 1yh5A5 PRO 45 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 1yh5A5 PRO 45 HG3 -0.02 0.10 0.12 -0.04 2.03 2.19 1yh5A5 PRO 45 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 1yh5A5 PRO 45 HD3 -0.02 0.26 0.25 -0.04 3.65 4.10 1yh5A5 PRO 46 HA -0.04 0.15 0.43 -0.51 4.44 4.47 1yh5A5 PRO 46 HB2 -0.04 0.02 -0.01 -0.04 2.28 2.22 1yh5A5 PRO 46 HB3 -0.05 0.07 0.09 -0.04 2.02 2.09 1yh5A5 PRO 46 HG2 -0.03 0.06 0.05 -0.04 2.03 2.07 1yh5A5 PRO 46 HG3 -0.04 0.10 0.07 -0.04 2.03 2.11 1yh5A5 PRO 46 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1yh5A5 PRO 46 HD3 -0.02 0.15 0.23 -0.04 3.65 3.96 1yh5A5 VAL 47 H -0.02 0.06 -0.48 -0.55 8.24 7.26 1yh5A5 VAL 47 HA -0.02 0.10 0.42 -0.75 4.13 3.88 1yh5A5 VAL 47 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1yh5A5 VAL 47 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.86 1yh5A5 VAL 47 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 1yh5A5 ASP 48 H -0.01 0.26 0.25 -0.55 8.40 8.36 1yh5A5 ASP 48 HA -0.01 -0.04 0.38 -0.75 4.63 4.20 1yh5A5 ASP 48 HB2 -0.01 0.01 0.03 -0.04 2.71 2.71 1yh5A5 ASP 48 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 1yh5A5 GLY 49 H -0.00 0.05 -0.36 -0.55 8.43 7.57 1yh5A5 GLY 49 HA2 0.00 0.11 0.32 -0.51 4.01 3.93 1yh5A5 GLY 49 HA3 0.00 0.04 0.23 -0.51 4.01 3.77 1yh5A5 GLN 50 H 0.00 0.14 -0.24 -0.55 8.47 7.82 1yh5A5 GLN 50 HA 0.02 0.19 0.86 -0.75 4.36 4.66 1yh5A5 GLN 50 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.14 1yh5A5 GLN 50 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 1yh5A5 GLN 50 HG2 -0.00 0.05 -0.03 -0.04 2.40 2.38 1yh5A5 GLN 50 HG3 -0.00 -0.08 -0.24 -0.04 2.39 2.03 1yh5A5 GLN 50 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1yh5A5 GLN 50 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 1yh5A5 ALA 51 H -0.00 0.67 0.07 -0.55 8.40 8.60 1yh5A5 ALA 51 HA 0.01 0.06 0.33 -0.75 4.34 3.98 1yh5A5 ALA 51 HB3 -0.02 -0.02 -0.23 -0.04 1.41 1.10 1yh5A5 ASN 52 H 0.00 0.14 -0.06 -0.55 8.53 8.06 1yh5A5 ASN 52 HA 0.00 0.04 0.36 -0.75 4.76 4.41 1yh5A5 ASN 52 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.89 1yh5A5 ASN 52 HB3 0.00 0.25 0.11 -0.04 2.79 3.12 1yh5A5 ASN 52 HD21 0.00 0.04 -0.13 -0.04 7.03 6.91 1yh5A5 ASN 52 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1yh5A5 SER 53 H 0.03 0.16 -0.76 -0.55 8.46 7.34 1yh5A5 SER 53 HA 0.03 0.02 0.34 -0.75 4.49 4.13 1yh5A5 SER 53 HB2 0.03 0.07 0.14 -0.04 3.95 4.15 1yh5A5 SER 53 HB3 0.04 0.00 0.05 -0.04 3.93 3.98 1yh5A5 HIS 54 H 0.13 0.53 -0.00 -0.55 8.41 8.52 1yh5A5 HIS 54 HA 0.06 -0.02 0.36 -0.75 4.63 4.28 1yh5A5 HIS 54 HB2 0.00 0.03 0.14 -0.04 3.26 3.39 1yh5A5 HIS 54 HB3 -0.02 0.09 0.07 -0.04 3.20 3.30 1yh5A5 HIS 54 HD2 -0.22 0.03 -0.06 -0.04 6.97 6.67 1yh5A5 HIS 54 HE1 0.24 0.03 0.01 -0.04 7.75 7.99 1yh5A5 LEU 55 H 0.05 0.43 -0.46 -0.55 8.37 7.85 1yh5A5 LEU 55 HA -0.03 -0.03 0.28 -0.75 4.35 3.82 1yh5A5 LEU 55 HB2 -0.00 0.14 0.06 -0.04 1.64 1.80 1yh5A5 LEU 55 HB3 0.00 0.16 0.13 -0.04 1.64 1.88 1yh5A5 LEU 55 HG -0.00 0.00 -0.30 -0.04 1.64 1.29 1yh5A5 LEU 55 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1yh5A5 LEU 55 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.72 1yh5A5 VAL 56 H 0.01 0.57 -0.11 -0.55 8.24 8.16 1yh5A5 VAL 56 HA -0.00 0.01 0.33 -0.75 4.13 3.72 1yh5A5 VAL 56 HB 0.01 0.09 0.18 -0.04 2.12 2.36 1yh5A5 VAL 56 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1yh5A5 VAL 56 HG23 0.00 0.05 0.02 -0.04 0.95 0.98 1yh5A5 LYS 57 H 0.01 0.47 -0.01 -0.55 8.42 8.34 1yh5A5 LYS 57 HA 0.00 0.02 0.39 -0.75 4.32 3.98 1yh5A5 LYS 57 HB2 0.06 0.04 0.13 -0.04 1.87 2.05 1yh5A5 LYS 57 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 1yh5A5 LYS 57 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 1yh5A5 LYS 57 HG3 0.04 0.05 0.07 -0.04 1.46 1.58 1yh5A5 LYS 57 HD2 0.08 -0.01 -0.08 -0.04 1.69 1.64 1yh5A5 LYS 57 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.70 1yh5A5 LYS 57 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1yh5A5 LYS 57 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 1yh5A5 PHE 58 H -0.12 1.02 -0.09 -0.55 8.34 8.60 1yh5A5 PHE 58 HA -0.21 -0.03 0.42 -0.75 4.62 4.05 1yh5A5 PHE 58 HB2 -1.39 -0.04 0.06 -0.04 3.15 1.74 1yh5A5 PHE 58 HB3 -0.35 0.09 0.15 -0.04 3.06 2.90 1yh5A5 PHE 58 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.17 1yh5A5 PHE 58 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.34 1yh5A5 PHE 58 HZ 0.04 0.06 -0.10 -0.04 7.32 7.28 1yh5A5 LEU 59 H 0.08 0.66 0.03 -0.55 8.37 8.59 1yh5A5 LEU 59 HA -0.16 -0.05 0.36 -0.75 4.35 3.74 1yh5A5 LEU 59 HB2 -0.02 0.17 0.09 -0.04 1.64 1.84 1yh5A5 LEU 59 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.44 1yh5A5 LEU 59 HG 0.17 -0.05 0.03 -0.04 1.64 1.75 1yh5A5 LEU 59 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.79 1yh5A5 LEU 59 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 1yh5A5 GLY 60 H -0.06 0.28 -0.93 -0.55 8.43 7.17 1yh5A5 GLY 60 HA2 0.00 -0.13 0.22 -0.51 4.01 3.60 1yh5A5 GLY 60 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 1yh5A5 LYS 61 H -0.10 0.56 0.13 -0.55 8.42 8.45 1yh5A5 LYS 61 HA -0.04 0.07 0.50 -0.75 4.32 4.09 1yh5A5 LYS 61 HB2 -0.05 -0.00 0.17 -0.04 1.87 1.94 1yh5A5 LYS 61 HB3 -0.16 0.01 0.16 -0.04 1.79 1.76 1yh5A5 LYS 61 HG2 -0.06 0.02 -0.11 -0.04 1.46 1.27 1yh5A5 LYS 61 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.45 1yh5A5 LYS 61 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1yh5A5 LYS 61 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 1yh5A5 LYS 61 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1yh5A5 LYS 61 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1yh5A5 GLN 62 H -0.25 0.49 -0.03 -0.55 8.47 8.13 1yh5A5 GLN 62 HA -0.09 0.02 0.39 -0.75 4.36 3.93 1yh5A5 GLN 62 HB2 -0.12 -0.00 0.11 -0.04 2.15 2.09 1yh5A5 GLN 62 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 1yh5A5 GLN 62 HG2 -0.75 0.13 0.08 -0.04 2.40 1.82 1yh5A5 GLN 62 HG3 -0.97 -0.07 -0.08 -0.04 2.39 1.23 1yh5A5 GLN 62 HE21 -0.41 -0.01 -0.01 -0.04 6.97 6.51 1yh5A5 GLN 62 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.54 1yh5A5 PHE 63 H 0.15 0.56 -0.14 -0.55 8.34 8.36 1yh5A5 PHE 63 HA -0.04 -0.06 0.73 -0.75 4.62 4.49 1yh5A5 PHE 63 HB2 -0.04 0.20 0.11 -0.04 3.15 3.37 1yh5A5 PHE 63 HB3 -0.03 0.04 0.03 -0.04 3.06 3.06 1yh5A5 PHE 63 HD2 -0.03 -0.01 -0.18 -0.04 7.28 7.02 1yh5A5 PHE 63 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1yh5A5 PHE 63 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.23 1yh5A5 ARG 64 H 0.03 0.06 -0.68 -0.55 8.46 7.31 1yh5A5 ARG 64 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 1yh5A5 ARG 64 HB2 -0.03 0.25 -0.04 -0.04 1.90 2.05 1yh5A5 ARG 64 HB3 -0.02 -0.12 0.16 -0.04 1.80 1.78 1yh5A5 ARG 64 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.60 1yh5A5 ARG 64 HG3 -0.05 -0.08 -0.41 -0.04 1.67 1.09 1yh5A5 ARG 64 HD2 -0.05 -0.12 -0.06 -0.04 3.22 2.95 1yh5A5 ARG 64 HD3 -0.07 0.20 -0.07 -0.04 3.22 3.24 1yh5A5 VAL 65 H 0.04 0.42 0.15 -0.55 8.24 8.30 1yh5A5 VAL 65 HA 0.03 0.22 0.78 -0.75 4.13 4.41 1yh5A5 VAL 65 HB 0.04 -0.18 0.11 -0.04 2.12 2.05 1yh5A5 VAL 65 HG13 0.10 0.11 -0.20 -0.04 0.97 0.93 1yh5A5 VAL 65 HG23 0.06 -0.03 -0.24 -0.04 0.95 0.70 1yh5A5 ALA 66 H 0.02 0.29 0.16 -0.55 8.40 8.32 1yh5A5 ALA 66 HA 0.01 0.14 0.35 -0.75 4.34 4.09 1yh5A5 ALA 66 HB3 0.01 0.02 -0.00 -0.04 1.41 1.39 1yh5A5 LYS 67 H 0.01 0.20 0.14 -0.55 8.42 8.22 1yh5A5 LYS 67 HA 0.01 0.23 0.48 -0.75 4.32 4.29 1yh5A5 LYS 67 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 1yh5A5 LYS 67 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1yh5A5 LYS 67 HG2 0.01 0.10 0.10 -0.04 1.46 1.63 1yh5A5 LYS 67 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1yh5A5 LYS 67 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1yh5A5 LYS 67 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 1yh5A5 LYS 67 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.95 1yh5A5 LYS 67 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1yh5A5 SER 68 H 0.01 0.04 -0.33 -0.55 8.46 7.63 1yh5A5 SER 68 HA 0.01 0.06 0.33 -0.75 4.49 4.14 1yh5A5 SER 68 HB2 0.01 0.05 -0.07 -0.04 3.95 3.89 1yh5A5 SER 68 HB3 0.01 0.03 0.10 -0.04 3.93 4.02 1yh5A5 GLN 69 H 0.01 0.25 -0.76 -0.55 8.47 7.42 1yh5A5 GLN 69 HA 0.01 0.08 0.76 -0.75 4.36 4.47 1yh5A5 GLN 69 HB2 0.02 -0.24 0.11 -0.04 2.15 2.00 1yh5A5 GLN 69 HB3 0.03 0.36 0.16 -0.04 2.02 2.53 1yh5A5 GLN 69 HG2 0.02 0.04 -0.11 -0.04 2.40 2.30 1yh5A5 GLN 69 HG3 0.01 -0.27 -0.58 -0.04 2.39 1.52 1yh5A5 GLN 69 HE21 0.01 -0.14 -0.04 -0.04 6.97 6.76 1yh5A5 GLN 69 HE22 0.01 0.05 0.02 -0.04 7.69 7.73 1yh5A5 VAL 70 H 0.01 0.61 0.30 -0.55 8.24 8.61 1yh5A5 VAL 70 HA 0.00 0.18 0.72 -0.75 4.13 4.27 1yh5A5 VAL 70 HB 0.00 -0.13 -0.21 -0.04 2.12 1.74 1yh5A5 VAL 70 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.67 1yh5A5 VAL 70 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76 1yh5A5 VAL 71 H 0.00 0.30 0.20 -0.55 8.24 8.19 1yh5A5 VAL 71 HA 0.00 0.11 0.85 -0.75 4.13 4.34 1yh5A5 VAL 71 HB 0.00 -0.08 0.09 -0.04 2.12 2.10 1yh5A5 VAL 71 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 1yh5A5 VAL 71 HG23 0.01 0.11 -0.35 -0.04 0.95 0.67 1yh5A5 ILE 72 H -0.00 0.15 0.10 -0.55 8.25 7.95 1yh5A5 ILE 72 HA -0.00 0.17 0.72 -0.75 4.18 4.32 1yh5A5 ILE 72 HB -0.00 -0.02 0.12 -0.04 1.89 1.94 1yh5A5 ILE 72 HG12 -0.01 0.08 -0.04 -0.04 1.49 1.48 1yh5A5 ILE 72 HG13 -0.01 -0.05 -0.08 -0.04 1.21 1.04 1yh5A5 ILE 72 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.69 1yh5A5 ILE 72 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1yh5A5 GLU 73 H 0.00 0.54 0.35 -0.55 8.60 8.94 1yh5A5 GLU 73 HA 0.00 0.14 0.67 -0.75 4.29 4.36 1yh5A5 GLU 73 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 1yh5A5 GLU 73 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.89 1yh5A5 GLU 73 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.23 1yh5A5 GLU 73 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 1yh5A5 LYS 74 H 0.00 0.27 0.27 -0.55 8.42 8.41 1yh5A5 LYS 74 HA 0.00 0.11 0.53 -0.75 4.32 4.20 1yh5A5 LYS 74 HB2 0.01 -0.09 0.14 -0.04 1.87 1.89 1yh5A5 LYS 74 HB3 0.01 0.18 -0.03 -0.04 1.79 1.91 1yh5A5 LYS 74 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.24 1yh5A5 LYS 74 HG3 0.02 -0.13 -0.09 -0.04 1.46 1.22 1yh5A5 LYS 74 HD2 0.02 0.02 -0.11 -0.04 1.69 1.58 1yh5A5 LYS 74 HD3 0.03 0.01 -0.11 -0.04 1.68 1.57 1yh5A5 LYS 74 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1yh5A5 LYS 74 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 1yh5A5 GLY 75 H 0.00 0.06 0.24 -0.55 8.43 8.18 1yh5A5 GLY 75 HA2 -0.01 0.27 0.46 -0.51 4.01 4.22 1yh5A5 GLY 75 HA3 -0.02 0.20 1.04 -0.51 4.01 4.73 1yh5A5 GLU 76 H -0.01 -0.00 0.16 -0.55 8.60 8.20 1yh5A5 GLU 76 HA -0.02 0.10 0.34 -0.75 4.29 3.95 1yh5A5 GLU 76 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.13 1yh5A5 GLU 76 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 1yh5A5 GLU 76 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1yh5A5 GLU 76 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.26 1yh5A5 LEU 77 H -0.04 -0.03 -0.59 -0.55 8.37 7.16 1yh5A5 LEU 77 HA -0.05 0.12 0.61 -0.75 4.35 4.27 1yh5A5 LEU 77 HB2 -0.09 0.09 0.01 -0.04 1.64 1.61 1yh5A5 LEU 77 HB3 -0.06 0.01 0.12 -0.04 1.64 1.66 1yh5A5 LEU 77 HG -0.02 -0.16 -0.00 -0.04 1.64 1.42 1yh5A5 LEU 77 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1yh5A5 LEU 77 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 1yh5A5 GLY 78 H -0.09 0.64 -0.31 -0.55 8.43 8.13 1yh5A5 GLY 78 HA2 -0.11 0.04 0.23 -0.51 4.01 3.66 1yh5A5 GLY 78 HA3 -0.15 0.09 0.55 -0.51 4.01 3.99 1yh5A5 ARG 79 H -0.21 0.09 0.06 -0.55 8.46 7.85 1yh5A5 ARG 79 HA -0.41 -0.03 0.48 -0.75 4.34 3.63 1yh5A5 ARG 79 HB2 -0.86 0.05 -0.06 -0.04 1.90 0.99 1yh5A5 ARG 79 HB3 -1.22 0.01 0.10 -0.04 1.80 0.64 1yh5A5 ARG 79 HG2 -0.43 0.24 0.09 -0.04 1.67 1.52 1yh5A5 ARG 79 HG3 -0.30 -0.12 -0.00 -0.04 1.67 1.21 1yh5A5 ARG 79 HD2 -0.16 -0.01 -0.01 -0.04 3.22 3.00 1yh5A5 ARG 79 HD3 -0.34 0.04 -0.10 -0.04 3.22 2.77 1yh5A5 HIS 80 H -0.89 0.19 0.35 -0.55 8.41 7.52 1yh5A5 HIS 80 HA -0.04 0.18 0.55 -0.75 4.63 4.57 1yh5A5 HIS 80 HB2 -0.04 -0.08 0.19 -0.04 3.26 3.30 1yh5A5 HIS 80 HB3 0.00 0.00 0.10 -0.04 3.20 3.26 1yh5A5 HIS 80 HD2 -0.02 -0.05 0.05 -0.04 6.97 6.91 1yh5A5 HIS 80 HE1 0.10 0.00 0.01 -0.04 7.75 7.82 1yh5A5 LYS 81 H 0.06 0.42 0.33 -0.55 8.42 8.68 1yh5A5 LYS 81 HA 0.01 0.14 0.76 -0.75 4.32 4.47 1yh5A5 LYS 81 HB2 -0.04 0.00 -0.35 -0.04 1.87 1.44 1yh5A5 LYS 81 HB3 -0.01 -0.07 -0.06 -0.04 1.79 1.61 1yh5A5 LYS 81 HG2 -0.01 0.02 -0.22 -0.04 1.46 1.21 1yh5A5 LYS 81 HG3 -0.01 0.21 0.20 -0.04 1.46 1.81 1yh5A5 LYS 81 HD2 -0.02 -0.04 -0.14 -0.04 1.69 1.45 1yh5A5 LYS 81 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.47 1yh5A5 LYS 81 HE2 -0.03 -0.00 -0.13 -0.04 2.99 2.80 1yh5A5 LYS 81 HE3 -0.04 -0.01 -0.12 -0.04 2.99 2.78 1yh5A5 GLN 82 H 0.01 0.37 0.25 -0.55 8.47 8.55 1yh5A5 GLN 82 HA 0.01 0.36 1.07 -0.75 4.36 5.05 1yh5A5 GLN 82 HB2 0.02 0.01 -0.06 -0.04 2.15 2.08 1yh5A5 GLN 82 HB3 0.01 -0.14 0.09 -0.04 2.02 1.94 1yh5A5 GLN 82 HG2 0.01 -0.03 -0.17 -0.04 2.40 2.17 1yh5A5 GLN 82 HG3 0.01 0.10 -0.05 -0.04 2.39 2.41 1yh5A5 GLN 82 HE21 0.01 0.03 -0.06 -0.04 6.97 6.90 1yh5A5 GLN 82 HE22 0.01 0.01 -0.07 -0.04 7.69 7.59 1yh5A5 ILE 83 H -0.00 0.58 0.34 -0.55 8.25 8.62 1yh5A5 ILE 83 HA -0.00 0.19 0.95 -0.75 4.18 4.56 1yh5A5 ILE 83 HB -0.03 0.04 -0.03 -0.04 1.89 1.84 1yh5A5 ILE 83 HG12 -0.01 0.06 -0.27 -0.04 1.49 1.22 1yh5A5 ILE 83 HG13 -0.01 -0.05 -0.65 -0.04 1.21 0.46 1yh5A5 ILE 83 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 1yh5A5 ILE 83 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 1yh5A5 LYS 84 H 0.00 0.52 0.29 -0.55 8.42 8.67 1yh5A5 LYS 84 HA 0.01 0.10 0.77 -0.75 4.32 4.45 1yh5A5 LYS 84 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1yh5A5 LYS 84 HB3 0.01 0.04 0.14 -0.04 1.79 1.93 1yh5A5 LYS 84 HG2 0.01 0.02 -0.29 -0.04 1.46 1.17 1yh5A5 LYS 84 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.27 1yh5A5 LYS 84 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.58 1yh5A5 LYS 84 HD3 0.01 0.03 -0.10 -0.04 1.68 1.58 1yh5A5 LYS 84 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.85 1yh5A5 LYS 84 HE3 0.01 -0.03 -0.21 -0.04 2.99 2.73 1yh5A5 ILE 85 H 0.02 0.53 0.19 -0.55 8.25 8.44 1yh5A5 ILE 85 HA 0.03 0.18 0.68 -0.75 4.18 4.31 1yh5A5 ILE 85 HB 0.07 0.00 0.28 -0.04 1.89 2.20 1yh5A5 ILE 85 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 1yh5A5 ILE 85 HG13 -0.03 -0.03 -0.03 -0.04 1.21 1.08 1yh5A5 ILE 85 HG23 0.16 0.00 -0.14 -0.04 0.93 0.91 1yh5A5 ILE 85 HD13 -0.04 -0.00 -0.18 -0.04 0.88 0.62 1yh5A5 ILE 86 H 0.03 0.58 0.19 -0.55 8.25 8.50 1yh5A5 ILE 86 HA 0.03 0.10 0.73 -0.75 4.18 4.27 1yh5A5 ILE 86 HB 0.02 0.12 0.22 -0.04 1.89 2.21 1yh5A5 ILE 86 HG12 0.02 -0.07 -0.07 -0.04 1.49 1.33 1yh5A5 ILE 86 HG13 0.02 -0.05 -0.16 -0.04 1.21 0.97 1yh5A5 ILE 86 HG23 0.02 -0.01 0.00 -0.04 0.93 0.90 1yh5A5 ILE 86 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 1yh5A5 ASN 87 H 0.02 0.46 0.29 -0.55 8.53 8.76 1yh5A5 ASN 87 HA 0.02 -0.04 0.37 -0.75 4.76 4.35 1yh5A5 ASN 87 HB2 0.02 0.09 -0.15 -0.04 2.88 2.80 1yh5A5 ASN 87 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 1yh5A5 ASN 87 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 1yh5A5 ASN 87 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 1yh5A5 PRO 88 HA 0.08 0.15 0.30 -0.51 4.44 4.46 1yh5A5 PRO 88 HB2 -0.02 -0.14 0.15 -0.04 2.28 2.22 1yh5A5 PRO 88 HB3 0.07 0.04 0.03 -0.04 2.02 2.12 1yh5A5 PRO 88 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 1yh5A5 PRO 88 HG3 0.04 0.05 -0.01 -0.04 2.03 2.07 1yh5A5 PRO 88 HD2 0.01 0.08 0.11 -0.04 3.68 3.84 1yh5A5 PRO 88 HD3 0.03 0.11 0.04 -0.04 3.65 3.79 1yh5A5 GLN 89 H -0.02 0.06 0.07 -0.55 8.47 8.03 1yh5A5 GLN 89 HA -0.04 -0.04 0.30 -0.75 4.36 3.82 1yh5A5 GLN 89 HB2 -0.02 -0.09 0.12 -0.04 2.15 2.13 1yh5A5 GLN 89 HB3 -0.01 -0.12 -0.30 -0.04 2.02 1.56 1yh5A5 GLN 89 HG2 -0.00 0.03 -0.08 -0.04 2.40 2.31 1yh5A5 GLN 89 HG3 -0.02 0.27 0.02 -0.04 2.39 2.62 1yh5A5 GLN 89 HE21 -0.03 0.05 0.21 -0.04 6.97 7.16 1yh5A5 GLN 89 HE22 -0.02 -0.11 0.06 -0.04 7.69 7.58 1yh5A5 GLN 90 H -0.12 -0.24 -0.68 -0.55 8.47 6.88 1yh5A5 GLN 90 HA -0.16 0.29 0.15 -0.75 4.36 3.89 1yh5A5 GLN 90 HB2 -1.00 -0.27 0.20 -0.04 2.15 1.04 1yh5A5 GLN 90 HB3 -0.46 0.22 0.16 -0.04 2.02 1.90 1yh5A5 GLN 90 HG2 -0.89 -0.05 -0.04 -0.04 2.40 1.38 1yh5A5 GLN 90 HG3 -0.21 -0.09 -0.07 -0.04 2.39 1.97 1yh5A5 GLN 90 HE21 -0.12 -0.20 -0.12 -0.04 6.97 6.48 1yh5A5 GLN 90 HE22 -0.12 0.05 -0.35 -0.04 7.69 7.22 1yh5A5 ILE 91 H -0.41 0.14 0.13 -0.55 8.25 7.56 1yh5A5 ILE 91 HA -0.12 0.15 0.61 -0.75 4.18 4.06 1yh5A5 ILE 91 HB -0.16 0.04 0.21 -0.04 1.89 1.94 1yh5A5 ILE 91 HG12 -0.06 -0.04 0.06 -0.04 1.49 1.41 1yh5A5 ILE 91 HG13 -0.07 -0.04 0.03 -0.04 1.21 1.08 1yh5A5 ILE 91 HG23 -0.07 -0.04 -0.11 -0.04 0.93 0.67 1yh5A5 ILE 91 HD13 -0.09 0.09 -0.09 -0.04 0.88 0.74 1yh5A5 PRO 92 HA -0.07 0.05 0.35 -0.51 4.44 4.25 1yh5A5 PRO 92 HB2 -0.09 -0.10 0.10 -0.04 2.28 2.14 1yh5A5 PRO 92 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 1yh5A5 PRO 92 HG2 -0.63 0.03 0.04 -0.04 2.03 1.43 1yh5A5 PRO 92 HG3 -0.12 0.07 0.06 -0.04 2.03 2.00 1yh5A5 PRO 92 HD2 -0.56 -0.08 0.23 -0.04 3.68 3.23 1yh5A5 PRO 92 HD3 -0.17 0.15 0.16 -0.04 3.65 3.75 1yh5A5 PRO 93 HA -0.05 0.14 0.41 -0.51 4.44 4.43 1yh5A5 PRO 93 HB2 -0.02 -0.00 -0.02 -0.04 2.28 2.20 1yh5A5 PRO 93 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 1yh5A5 PRO 93 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.04 1yh5A5 PRO 93 HG3 -0.04 0.15 0.11 -0.04 2.03 2.22 1yh5A5 PRO 93 HD2 -0.03 -0.05 0.21 -0.04 3.68 3.77 1yh5A5 PRO 93 HD3 -0.06 0.23 0.08 -0.04 3.65 3.85 1yh5A5 GLU 94 H -0.02 0.16 -0.04 -0.55 8.60 8.15 1yh5A5 GLU 94 HA -0.01 0.10 0.29 -0.75 4.29 3.91 1yh5A5 GLU 94 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 1yh5A5 GLU 94 HB3 -0.00 -0.05 -0.01 -0.04 1.99 1.89 1yh5A5 GLU 94 HG2 0.00 0.04 -0.24 -0.04 2.34 2.11 1yh5A5 GLU 94 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 1yh5A5 VAL 95 H -0.02 0.02 -0.62 -0.55 8.24 7.07 1yh5A5 VAL 95 HA 0.01 0.09 0.39 -0.75 4.13 3.87 1yh5A5 VAL 95 HB -0.02 0.08 0.05 -0.04 2.12 2.19 1yh5A5 VAL 95 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 1yh5A5 VAL 95 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 1yh5A5 ALA 96 H -0.05 0.40 -0.01 -0.55 8.40 8.19 1yh5A5 ALA 96 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 1yh5A5 ALA 96 HB3 -0.06 0.00 0.02 -0.04 1.41 1.33 1yh5A5 ALA 97 H -0.02 0.70 -0.63 -0.55 8.40 7.91 1yh5A5 ALA 97 HA -0.02 0.02 0.40 -0.75 4.34 3.98 1yh5A5 ALA 97 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 1yh5A5 LEU 98 H -0.02 0.45 -1.03 -0.55 8.37 7.23 1yh5A5 LEU 98 HA -0.01 0.05 0.50 -0.75 4.35 4.13 1yh5A5 LEU 98 HB2 -0.00 0.23 0.12 -0.04 1.64 1.94 1yh5A5 LEU 98 HB3 -0.01 -0.04 0.22 -0.04 1.64 1.78 1yh5A5 LEU 98 HG -0.01 -0.07 0.01 -0.04 1.64 1.53 1yh5A5 LEU 98 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1yh5A5 LEU 98 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.89 1yh5A5 ILE 99 H -0.02 0.80 -0.07 -0.55 8.25 8.41 1yh5A5 ILE 99 HA -0.07 0.03 0.63 -0.75 4.18 4.02 1yh5A5 ILE 99 HB -0.07 0.16 -0.30 -0.04 1.89 1.64 1yh5A5 ILE 99 HG12 -0.18 -0.24 -0.02 -0.04 1.49 1.01 1yh5A5 ILE 99 HG13 -0.22 -0.00 0.11 -0.04 1.21 1.06 1yh5A5 ILE 99 HG23 -0.03 0.05 0.01 -0.04 0.93 0.93 1yh5A5 ILE 99 HD13 -0.23 0.02 0.02 -0.04 0.88 0.65 1yh5A5 ASN 100 H -0.04 0.19 0.03 -0.55 8.53 8.16 1yh5A5 ASN 100 HA -0.01 0.14 0.45 -0.75 4.76 4.59 1yh5A5 ASN 100 HB2 -0.01 0.00 0.09 -0.04 2.88 2.92 1yh5A5 ASN 100 HB3 -0.01 -0.01 -0.01 -0.04 2.79 2.71 1yh5A5 ASN 100 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.96 1yh5A5 ASN 100 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 1yh5A5 LEU 101 H -0.07 -0.13 -1.10 -0.55 8.37 6.52 1yh5A5 LEU 101 HA -0.05 -0.05 0.24 -0.75 4.35 3.73 1yh5A5 LEU 101 HB2 0.04 0.02 -0.33 -0.04 1.64 1.32 1yh5A5 LEU 101 HB3 0.05 0.10 0.44 -0.04 1.64 2.19 1yh5A5 LEU 101 HG 0.24 -0.03 -0.10 -0.04 1.64 1.71 1yh5A5 LEU 101 HD13 0.15 -0.00 -0.03 -0.04 0.93 1.01 1yh5A5 LEU 101 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.90 1yh5A5 GLU 102 H -0.26 -0.06 0.06 -0.55 8.60 7.79 1yh5A5 GLU 102 HA 0.06 0.24 0.87 -0.75 4.29 4.71 1yh5A5 GLU 102 HB2 -0.03 -0.05 -0.13 -0.04 2.09 1.85 1yh5A5 GLU 102 HB3 -0.07 -0.07 0.08 -0.04 1.99 1.89 1yh5A5 GLU 102 HG2 0.08 0.02 0.05 -0.04 2.34 2.45 1yh5A5 GLU 102 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.25 1yh5A5 HIS 103 H -0.38 -0.09 0.12 -0.55 8.41 7.52 1yh5A5 HIS 103 HA -0.27 -0.01 0.35 -0.75 4.63 3.94 1yh5A5 HIS 103 HB2 -0.08 0.26 -0.17 -0.04 3.26 3.23 1yh5A5 HIS 103 HB3 -0.22 -0.06 0.12 -0.04 3.20 3.00 1yh5A5 HIS 103 HD2 -0.03 0.07 -0.39 -0.04 6.97 6.57 1yh5A5 HIS 103 HE1 -0.05 0.04 -0.00 -0.04 7.75 7.69 1yh5A5 HIS 104 H -0.65 0.05 0.11 -0.55 8.41 7.38 1yh5A5 HIS 104 HA 0.05 0.04 0.41 -0.75 4.63 4.38 1yh5A5 HIS 104 HB2 0.08 0.07 -0.04 -0.04 3.26 3.34 1yh5A5 HIS 104 HB3 0.02 -0.02 0.11 -0.04 3.20 3.27 1yh5A5 HIS 104 HD2 0.04 0.03 -0.02 -0.04 6.97 6.97 1yh5A5 HIS 104 HE1 0.07 0.03 0.03 -0.04 7.75 7.83 1yh5A5 HIS 105 H 0.14 0.07 0.14 -0.55 8.41 8.21 1yh5A5 HIS 105 HA -0.25 0.01 0.40 -0.75 4.63 4.03 1yh5A5 HIS 105 HB2 -0.03 0.02 0.18 -0.04 3.26 3.39 1yh5A5 HIS 105 HB3 -0.17 0.00 0.17 -0.04 3.20 3.16 1yh5A5 HIS 105 HD2 -0.17 -0.01 -0.27 -0.04 6.97 6.48 1yh5A5 HIS 105 HE1 0.17 0.03 -0.00 -0.04 7.75 7.91 1yh5A5 HIS 106 H -0.90 0.11 0.24 -0.55 8.41 7.31 1yh5A5 HIS 106 HA -0.03 0.05 0.49 -0.75 4.63 4.39 1yh5A5 HIS 106 HB2 -0.11 0.25 -0.14 -0.04 3.26 3.23 1yh5A5 HIS 106 HB3 -0.07 -0.06 0.19 -0.04 3.20 3.22 1yh5A5 HIS 106 HD2 0.07 -0.06 -0.15 -0.04 6.97 6.79 1yh5A5 HIS 106 HE1 0.01 -0.04 0.03 -0.04 7.75 7.70 1yh5A5 HIS 107 H -0.71 0.08 0.13 -0.55 8.41 7.37 1yh5A5 HIS 107 HA 0.02 0.17 0.44 -0.75 4.63 4.50 1yh5A5 HIS 107 HB2 -0.03 0.00 0.05 -0.04 3.26 3.24 1yh5A5 HIS 107 HB3 -0.04 0.06 0.17 -0.04 3.20 3.34 1yh5A5 HIS 107 HD2 -0.69 0.01 0.05 -0.04 6.97 6.29 1yh5A5 HIS 107 HE1 -0.04 0.16 0.01 -0.04 7.75 7.83 1yh5A5 HIS 108 H 0.27 -0.05 -1.23 -0.55 8.41 6.86 1yh5A5 HIS 108 HA 0.07 0.20 0.53 -0.75 4.63 4.67 1yh5A5 HIS 108 HB2 0.12 0.00 -0.04 -0.04 3.26 3.30 1yh5A5 HIS 108 HB3 0.08 0.03 0.01 -0.04 3.20 3.27 1yh5A5 HIS 108 HD2 0.06 0.01 -0.03 -0.04 6.97 6.97 1yh5A5 HIS 108 HE1 0.24 -0.00 -0.09 -0.04 7.75 7.85