============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 3 0.900 -20.027 -21.578 -17.874 -99.200 -91.000 HIS 4 0.900 -17.289 -15.322 -15.659 -99.200 -91.000 HIS 5 0.900 -12.782 -21.599 -12.002 -99.200 -91.000 HIS 6 0.900 -13.308 -13.623 -9.691 -99.200 -91.000 HIS 7 0.900 -5.852 -16.698 -9.504 -99.200 -91.000 HIS 8 0.900 -7.315 -12.577 -2.941 -99.200 -91.000 HIS 10 0.900 1.694 -11.939 -9.514 -99.200 -91.000 PHE 19 1.000 7.633 14.335 -3.522 -99.200 -91.000 PHE 56 1.000 -3.447 4.799 4.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kd0A4 MET 1 HA -0.00 -0.12 0.18 -0.75 4.52 3.82 2kd0A4 MET 1 HB2 0.02 0.01 0.02 -0.04 2.15 2.15 2kd0A4 MET 1 HB3 0.01 -0.05 -0.03 -0.04 2.03 1.92 2kd0A4 MET 1 HG2 0.01 -0.02 0.03 -0.04 2.63 2.60 2kd0A4 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 2kd0A4 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2kd0A4 GLY 2 H 0.00 0.01 -0.00 -0.55 8.43 7.90 2kd0A4 GLY 2 HA2 -0.04 -0.09 0.37 -0.51 4.01 3.75 2kd0A4 GLY 2 HA3 0.11 0.23 0.74 -0.51 4.01 4.59 2kd0A4 HIS 3 H -0.17 0.08 0.08 -0.55 8.41 7.86 2kd0A4 HIS 3 HA 0.00 0.05 0.37 -0.75 4.63 4.30 2kd0A4 HIS 3 HB2 0.06 0.02 0.08 -0.04 3.26 3.38 2kd0A4 HIS 3 HB3 0.04 -0.01 0.12 -0.04 3.20 3.30 2kd0A4 HIS 3 HD2 0.04 -0.01 0.08 -0.04 6.97 7.03 2kd0A4 HIS 3 HE1 0.03 0.01 0.05 -0.04 7.75 7.79 2kd0A4 HIS 4 H -0.16 0.38 0.22 -0.55 8.41 8.30 2kd0A4 HIS 4 HA -0.01 -0.02 0.37 -0.75 4.63 4.22 2kd0A4 HIS 4 HB2 -0.04 -0.00 0.03 -0.04 3.26 3.21 2kd0A4 HIS 4 HB3 -0.03 0.09 0.03 -0.04 3.20 3.25 2kd0A4 HIS 4 HD2 0.03 -0.05 -0.02 -0.04 6.97 6.88 2kd0A4 HIS 4 HE1 -0.04 0.10 0.09 -0.04 7.75 7.86 2kd0A4 HIS 5 H -0.21 0.08 0.09 -0.55 8.41 7.83 2kd0A4 HIS 5 HA -0.08 0.12 0.63 -0.75 4.63 4.54 2kd0A4 HIS 5 HB2 -0.05 0.07 0.06 -0.04 3.26 3.31 2kd0A4 HIS 5 HB3 -0.03 -0.02 0.08 -0.04 3.20 3.19 2kd0A4 HIS 5 HD2 0.06 0.02 -0.17 -0.04 6.97 6.84 2kd0A4 HIS 5 HE1 0.04 0.00 0.00 -0.04 7.75 7.75 2kd0A4 HIS 6 H -0.32 0.17 0.23 -0.55 8.41 7.94 2kd0A4 HIS 6 HA 0.07 0.17 0.80 -0.75 4.63 4.91 2kd0A4 HIS 6 HB2 -0.08 -0.02 0.14 -0.04 3.26 3.26 2kd0A4 HIS 6 HB3 -0.01 0.07 -0.08 -0.04 3.20 3.15 2kd0A4 HIS 6 HD2 0.00 0.21 0.01 -0.04 6.97 7.15 2kd0A4 HIS 6 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.60 2kd0A4 HIS 7 H -0.12 0.22 0.18 -0.55 8.41 8.14 2kd0A4 HIS 7 HA -0.00 0.15 0.75 -0.75 4.63 4.77 2kd0A4 HIS 7 HB2 0.09 -0.11 0.18 -0.04 3.26 3.38 2kd0A4 HIS 7 HB3 0.07 0.06 -0.16 -0.04 3.20 3.12 2kd0A4 HIS 7 HD2 0.10 -0.00 -0.10 -0.04 6.97 6.92 2kd0A4 HIS 7 HE1 0.09 -0.06 0.01 -0.04 7.75 7.75 2kd0A4 HIS 8 H 0.32 0.08 0.15 -0.55 8.41 8.41 2kd0A4 HIS 8 HA 0.06 0.09 0.53 -0.75 4.63 4.56 2kd0A4 HIS 8 HB2 0.13 -0.01 0.10 -0.04 3.26 3.44 2kd0A4 HIS 8 HB3 0.09 0.05 0.12 -0.04 3.20 3.41 2kd0A4 HIS 8 HD2 0.07 -0.01 0.06 -0.04 6.97 7.04 2kd0A4 HIS 8 HE1 0.03 0.02 0.01 -0.04 7.75 7.77 2kd0A4 SER 9 H 0.17 0.18 0.22 -0.55 8.46 8.49 2kd0A4 SER 9 HA 0.12 0.21 0.84 -0.75 4.49 4.91 2kd0A4 SER 9 HB2 -0.07 0.15 -0.12 -0.04 3.95 3.88 2kd0A4 SER 9 HB3 -0.02 0.01 0.03 -0.04 3.93 3.91 2kd0A4 HIS 10 H -0.29 0.17 0.11 -0.55 8.41 7.85 2kd0A4 HIS 10 HA 0.03 0.21 0.87 -0.75 4.63 4.98 2kd0A4 HIS 10 HB2 0.02 -0.01 0.20 -0.04 3.26 3.43 2kd0A4 HIS 10 HB3 0.04 0.04 -0.05 -0.04 3.20 3.18 2kd0A4 HIS 10 HD2 0.07 0.01 -0.05 -0.04 6.97 6.97 2kd0A4 HIS 10 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2kd0A4 SER 11 H -0.08 0.02 -0.08 -0.55 8.46 7.77 2kd0A4 SER 11 HA -0.08 0.09 0.46 -0.75 4.49 4.21 2kd0A4 SER 11 HB2 -0.05 0.04 0.02 -0.04 3.95 3.92 2kd0A4 SER 11 HB3 -0.05 -0.01 0.16 -0.04 3.93 3.99 2kd0A4 THR 12 H -0.02 0.08 0.14 -0.55 8.28 7.93 2kd0A4 THR 12 HA 0.00 0.13 0.65 -0.75 4.39 4.42 2kd0A4 THR 12 HB -0.00 0.09 -0.14 -0.04 4.32 4.22 2kd0A4 THR 12 HG23 0.00 -0.02 -0.14 -0.04 1.22 1.02 2kd0A4 ILE 13 H -0.01 0.63 0.32 -0.55 8.25 8.65 2kd0A4 ILE 13 HA -0.01 0.12 0.75 -0.75 4.18 4.28 2kd0A4 ILE 13 HB -0.02 -0.08 -0.28 -0.04 1.89 1.47 2kd0A4 ILE 13 HG12 -0.01 0.14 0.00 -0.04 1.49 1.57 2kd0A4 ILE 13 HG13 -0.02 -0.10 -0.09 -0.04 1.21 0.96 2kd0A4 ILE 13 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.86 2kd0A4 ILE 13 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 2kd0A4 LYS 14 H -0.01 0.11 0.13 -0.55 8.42 8.10 2kd0A4 LYS 14 HA -0.01 0.36 0.84 -0.75 4.32 4.77 2kd0A4 LYS 14 HB2 -0.00 -0.09 0.23 -0.04 1.87 1.97 2kd0A4 LYS 14 HB3 -0.00 0.08 0.11 -0.04 1.79 1.95 2kd0A4 LYS 14 HG2 -0.00 0.06 -0.04 -0.04 1.46 1.43 2kd0A4 LYS 14 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 2kd0A4 LYS 14 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2kd0A4 LYS 14 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.64 2kd0A4 LYS 14 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 2kd0A4 LYS 14 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2kd0A4 LEU 15 H -0.01 0.32 0.02 -0.55 8.37 8.16 2kd0A4 LEU 15 HA -0.01 0.13 0.74 -0.75 4.35 4.46 2kd0A4 LEU 15 HB2 -0.05 0.04 0.00 -0.04 1.64 1.59 2kd0A4 LEU 15 HB3 -0.04 -0.02 -0.13 -0.04 1.64 1.40 2kd0A4 LEU 15 HG -0.02 -0.02 -0.33 -0.04 1.64 1.23 2kd0A4 LEU 15 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.70 2kd0A4 LEU 15 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.77 2kd0A4 THR 16 H -0.00 0.65 0.25 -0.55 8.28 8.63 2kd0A4 THR 16 HA 0.00 0.18 0.97 -0.75 4.39 4.79 2kd0A4 THR 16 HB 0.02 -0.01 0.05 -0.04 4.32 4.33 2kd0A4 THR 16 HG23 0.01 -0.01 -0.44 -0.04 1.22 0.74 2kd0A4 VAL 17 H -0.01 0.63 0.22 -0.55 8.24 8.53 2kd0A4 VAL 17 HA -0.06 0.16 0.87 -0.75 4.13 4.35 2kd0A4 VAL 17 HB -0.08 0.04 0.08 -0.04 2.12 2.12 2kd0A4 VAL 17 HG13 -0.29 -0.00 -0.20 -0.04 0.97 0.44 2kd0A4 VAL 17 HG23 -0.05 -0.02 -0.13 -0.04 0.95 0.71 2kd0A4 LYS 18 H -0.09 0.66 0.37 -0.55 8.42 8.80 2kd0A4 LYS 18 HA -0.01 0.12 0.88 -0.75 4.32 4.56 2kd0A4 LYS 18 HB2 -0.03 -0.11 0.25 -0.04 1.87 1.93 2kd0A4 LYS 18 HB3 0.00 0.11 -0.09 -0.04 1.79 1.77 2kd0A4 LYS 18 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.25 2kd0A4 LYS 18 HG3 -0.00 0.07 -0.13 -0.04 1.46 1.36 2kd0A4 LYS 18 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.51 2kd0A4 LYS 18 HD3 0.00 -0.04 -0.11 -0.04 1.68 1.49 2kd0A4 LYS 18 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 2kd0A4 LYS 18 HE3 0.01 0.07 -0.13 -0.04 2.99 2.89 2kd0A4 PHE 19 H 0.12 0.39 0.14 -0.55 8.34 8.44 2kd0A4 PHE 19 HA 0.01 0.18 0.93 -0.75 4.62 4.99 2kd0A4 PHE 19 HB2 0.01 0.00 0.13 -0.04 3.15 3.24 2kd0A4 PHE 19 HB3 0.01 -0.03 0.09 -0.04 3.06 3.08 2kd0A4 PHE 19 HD2 0.01 -0.00 -0.05 -0.04 7.28 7.20 2kd0A4 PHE 19 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.21 2kd0A4 PHE 19 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.16 2kd0A4 GLY 20 H 0.09 0.33 0.07 -0.55 8.43 8.37 2kd0A4 GLY 20 HA2 0.06 0.04 0.38 -0.51 4.01 3.98 2kd0A4 GLY 20 HA3 0.08 -0.02 0.50 -0.51 4.01 4.06 2kd0A4 GLY 21 H 0.06 0.16 0.32 -0.55 8.43 8.43 2kd0A4 GLY 21 HA2 0.03 0.17 0.75 -0.51 4.01 4.46 2kd0A4 GLY 21 HA3 0.03 -0.02 0.33 -0.51 4.01 3.84 2kd0A4 LYS 22 H 0.08 0.50 -0.03 -0.55 8.42 8.42 2kd0A4 LYS 22 HA 0.04 0.14 0.75 -0.75 4.32 4.50 2kd0A4 LYS 22 HB2 0.13 0.06 0.16 -0.04 1.87 2.18 2kd0A4 LYS 22 HB3 0.08 0.02 -0.02 -0.04 1.79 1.82 2kd0A4 LYS 22 HG2 0.04 -0.08 -0.02 -0.04 1.46 1.36 2kd0A4 LYS 22 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 2kd0A4 LYS 22 HD2 0.03 0.06 -0.03 -0.04 1.69 1.70 2kd0A4 LYS 22 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2kd0A4 LYS 22 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2kd0A4 LYS 22 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 2kd0A4 SER 23 H 0.04 0.20 0.09 -0.55 8.46 8.24 2kd0A4 SER 23 HA 0.03 0.12 0.82 -0.75 4.49 4.71 2kd0A4 SER 23 HB2 0.02 -0.01 0.10 -0.04 3.95 4.03 2kd0A4 SER 23 HB3 0.02 0.02 -0.13 -0.04 3.93 3.80 2kd0A4 ILE 24 H 0.04 0.66 0.11 -0.55 8.25 8.52 2kd0A4 ILE 24 HA 0.05 0.19 0.76 -0.75 4.18 4.43 2kd0A4 ILE 24 HB 0.10 0.03 0.17 -0.04 1.89 2.15 2kd0A4 ILE 24 HG12 0.18 -0.07 -0.13 -0.04 1.49 1.43 2kd0A4 ILE 24 HG13 0.25 -0.01 -0.06 -0.04 1.21 1.36 2kd0A4 ILE 24 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.82 2kd0A4 ILE 24 HD13 0.07 0.02 -0.20 -0.04 0.88 0.74 2kd0A4 PRO 25 HA 0.01 0.14 0.79 -0.51 4.44 4.87 2kd0A4 PRO 25 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2kd0A4 PRO 25 HB3 0.01 0.00 0.03 -0.04 2.02 2.03 2kd0A4 PRO 25 HG2 0.02 0.00 0.15 -0.04 2.03 2.15 2kd0A4 PRO 25 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2kd0A4 PRO 25 HD2 0.03 0.05 0.28 -0.04 3.68 4.00 2kd0A4 PRO 25 HD3 0.02 0.29 0.17 -0.04 3.65 4.09 2kd0A4 LEU 26 H 0.01 0.69 0.36 -0.55 8.37 8.88 2kd0A4 LEU 26 HA 0.01 0.19 0.85 -0.75 4.35 4.65 2kd0A4 LEU 26 HB2 0.00 -0.05 -0.05 -0.04 1.64 1.51 2kd0A4 LEU 26 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 2kd0A4 LEU 26 HG 0.03 0.07 -0.38 -0.04 1.64 1.31 2kd0A4 LEU 26 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.81 2kd0A4 LEU 26 HD23 0.04 0.06 -0.11 -0.04 0.89 0.83 2kd0A4 SER 27 H 0.01 0.19 0.07 -0.55 8.46 8.18 2kd0A4 SER 27 HA -0.00 0.35 0.92 -0.75 4.49 5.00 2kd0A4 SER 27 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 2kd0A4 SER 27 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 2kd0A4 VAL 28 H -0.01 0.40 0.17 -0.55 8.24 8.26 2kd0A4 VAL 28 HA 0.00 0.23 0.91 -0.75 4.13 4.52 2kd0A4 VAL 28 HB -0.00 -0.05 0.10 -0.04 2.12 2.12 2kd0A4 VAL 28 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 2kd0A4 VAL 28 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 2kd0A4 SER 29 H 0.00 0.15 0.14 -0.55 8.46 8.21 2kd0A4 SER 29 HA 0.01 0.24 0.74 -0.75 4.49 4.72 2kd0A4 SER 29 HB2 0.01 -0.04 0.13 -0.04 3.95 4.02 2kd0A4 SER 29 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 2kd0A4 PRO 30 HA -0.01 0.08 0.34 -0.51 4.44 4.33 2kd0A4 PRO 30 HB2 0.01 -0.01 0.01 -0.04 2.28 2.24 2kd0A4 PRO 30 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2kd0A4 PRO 30 HG2 0.04 -0.01 0.07 -0.04 2.03 2.08 2kd0A4 PRO 30 HG3 0.02 0.17 0.04 -0.04 2.03 2.23 2kd0A4 PRO 30 HD2 0.03 0.15 0.20 -0.04 3.68 4.02 2kd0A4 PRO 30 HD3 0.01 0.13 0.36 -0.04 3.65 4.11 2kd0A4 ASP 31 H 0.02 0.17 -0.28 -0.55 8.40 7.76 2kd0A4 ASP 31 HA 0.00 0.08 0.56 -0.75 4.63 4.51 2kd0A4 ASP 31 HB2 0.01 0.01 0.01 -0.04 2.71 2.71 2kd0A4 ASP 31 HB3 0.00 0.02 0.13 -0.04 2.70 2.82 2kd0A4 CYS 32 H -0.00 0.30 -0.49 -0.55 8.50 7.76 2kd0A4 CYS 32 HA -0.00 0.13 0.75 -0.75 4.58 4.70 2kd0A4 CYS 32 HB2 -0.01 0.15 0.10 -0.04 2.97 3.17 2kd0A4 CYS 32 HB3 -0.00 -0.02 0.07 -0.04 2.97 2.97 2kd0A4 THR 33 H -0.01 0.11 0.17 -0.55 8.28 8.01 2kd0A4 THR 33 HA -0.01 0.22 0.65 -0.75 4.39 4.49 2kd0A4 THR 33 HB -0.01 0.26 0.12 -0.04 4.32 4.65 2kd0A4 THR 33 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2kd0A4 VAL 34 H -0.02 0.71 0.28 -0.55 8.24 8.66 2kd0A4 VAL 34 HA -0.02 0.06 0.48 -0.75 4.13 3.89 2kd0A4 VAL 34 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 2kd0A4 VAL 34 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.85 2kd0A4 VAL 34 HG23 -0.01 0.06 -0.24 -0.04 0.95 0.72 2kd0A4 LYS 35 H -0.01 0.24 -0.15 -0.55 8.42 7.95 2kd0A4 LYS 35 HA -0.00 0.17 0.61 -0.75 4.32 4.34 2kd0A4 LYS 35 HB2 -0.00 0.01 0.20 -0.04 1.87 2.03 2kd0A4 LYS 35 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 2kd0A4 LYS 35 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.32 2kd0A4 LYS 35 HG3 0.00 0.04 0.08 -0.04 1.46 1.54 2kd0A4 LYS 35 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 2kd0A4 LYS 35 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 2kd0A4 LYS 35 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2kd0A4 LYS 35 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.93 2kd0A4 ASP 36 H -0.00 0.10 -0.21 -0.55 8.40 7.74 2kd0A4 ASP 36 HA 0.00 0.09 0.47 -0.75 4.63 4.44 2kd0A4 ASP 36 HB2 -0.00 -0.05 0.16 -0.04 2.71 2.78 2kd0A4 ASP 36 HB3 -0.00 0.12 0.10 -0.04 2.70 2.87 2kd0A4 LEU 37 H -0.01 0.33 -0.32 -0.55 8.37 7.83 2kd0A4 LEU 37 HA 0.00 0.03 0.39 -0.75 4.35 4.02 2kd0A4 LEU 37 HB2 -0.01 0.26 0.06 -0.04 1.64 1.91 2kd0A4 LEU 37 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.54 2kd0A4 LEU 37 HG -0.02 0.12 -0.00 -0.04 1.64 1.71 2kd0A4 LEU 37 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 2kd0A4 LEU 37 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2kd0A4 LYS 38 H 0.00 0.29 -0.45 -0.55 8.42 7.71 2kd0A4 LYS 38 HA 0.02 0.02 0.44 -0.75 4.32 4.05 2kd0A4 LYS 38 HB2 0.01 0.22 0.18 -0.04 1.87 2.24 2kd0A4 LYS 38 HB3 0.01 -0.07 0.07 -0.04 1.79 1.77 2kd0A4 LYS 38 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 2kd0A4 LYS 38 HG3 0.00 0.05 0.17 -0.04 1.46 1.65 2kd0A4 LYS 38 HD2 0.00 -0.08 0.13 -0.04 1.69 1.70 2kd0A4 LYS 38 HD3 0.01 -0.08 0.14 -0.04 1.68 1.71 2kd0A4 LYS 38 HE2 0.00 0.41 0.19 -0.04 2.99 3.55 2kd0A4 LYS 38 HE3 0.00 -0.15 0.07 -0.04 2.99 2.87 2kd0A4 SER 39 H 0.01 0.26 -0.23 -0.55 8.46 7.96 2kd0A4 SER 39 HA 0.01 0.03 0.40 -0.75 4.49 4.18 2kd0A4 SER 39 HB2 0.01 0.15 0.14 -0.04 3.95 4.21 2kd0A4 SER 39 HB3 0.01 -0.02 0.08 -0.04 3.93 3.95 2kd0A4 GLN 40 H 0.01 0.26 -0.38 -0.55 8.47 7.82 2kd0A4 GLN 40 HA 0.02 0.10 0.61 -0.75 4.36 4.33 2kd0A4 GLN 40 HB2 0.02 0.06 0.14 -0.04 2.15 2.32 2kd0A4 GLN 40 HB3 0.02 -0.02 0.00 -0.04 2.02 1.98 2kd0A4 GLN 40 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 2kd0A4 GLN 40 HG3 0.01 0.15 -0.03 -0.04 2.39 2.47 2kd0A4 GLN 40 HE21 0.01 -0.08 -0.00 -0.04 6.97 6.85 2kd0A4 GLN 40 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2kd0A4 LEU 41 H 0.03 0.63 0.06 -0.55 8.37 8.54 2kd0A4 LEU 41 HA 0.06 0.06 0.43 -0.75 4.35 4.15 2kd0A4 LEU 41 HB2 0.06 0.06 0.07 -0.04 1.64 1.79 2kd0A4 LEU 41 HB3 0.15 -0.06 -0.01 -0.04 1.64 1.68 2kd0A4 LEU 41 HG 0.03 0.10 0.03 -0.04 1.64 1.76 2kd0A4 LEU 41 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 2kd0A4 LEU 41 HD23 0.09 -0.00 -0.09 -0.04 0.89 0.85 2kd0A4 GLN 42 H 0.04 0.54 -0.15 -0.55 8.47 8.35 2kd0A4 GLN 42 HA 0.04 -0.01 0.32 -0.75 4.36 3.96 2kd0A4 GLN 42 HB2 0.03 0.05 0.13 -0.04 2.15 2.31 2kd0A4 GLN 42 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 2kd0A4 GLN 42 HG2 0.02 -0.04 -0.28 -0.04 2.40 2.06 2kd0A4 GLN 42 HG3 0.02 0.18 -0.05 -0.04 2.39 2.51 2kd0A4 GLN 42 HE21 0.01 0.02 -0.10 -0.04 6.97 6.86 2kd0A4 GLN 42 HE22 0.01 -0.06 -0.00 -0.04 7.69 7.60 2kd0A4 PRO 43 HA 0.01 0.04 0.34 -0.51 4.44 4.32 2kd0A4 PRO 43 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 2kd0A4 PRO 43 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 2kd0A4 PRO 43 HG2 0.01 0.13 -0.03 -0.04 2.03 2.10 2kd0A4 PRO 43 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 2kd0A4 PRO 43 HD2 0.02 0.02 -0.67 -0.04 3.68 3.01 2kd0A4 PRO 43 HD3 0.02 0.12 0.05 -0.04 3.65 3.80 2kd0A4 ILE 44 H 0.02 0.23 -0.69 -0.55 8.25 7.26 2kd0A4 ILE 44 HA -0.00 0.14 0.78 -0.75 4.18 4.34 2kd0A4 ILE 44 HB 0.03 0.07 0.11 -0.04 1.89 2.06 2kd0A4 ILE 44 HG12 0.01 -0.03 -0.07 -0.04 1.49 1.37 2kd0A4 ILE 44 HG13 0.02 0.07 -0.07 -0.04 1.21 1.19 2kd0A4 ILE 44 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 2kd0A4 ILE 44 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2kd0A4 THR 45 H 0.02 0.50 0.15 -0.55 8.28 8.41 2kd0A4 THR 45 HA -0.09 0.15 0.68 -0.75 4.39 4.38 2kd0A4 THR 45 HB -0.10 -0.05 0.04 -0.04 4.32 4.17 2kd0A4 THR 45 HG23 0.11 0.01 -0.06 -0.04 1.22 1.24 2kd0A4 ASN 46 H 0.01 0.50 0.09 -0.55 8.53 8.58 2kd0A4 ASN 46 HA 0.00 0.07 0.28 -0.75 4.76 4.36 2kd0A4 ASN 46 HB2 -0.02 0.23 -0.04 -0.04 2.88 3.02 2kd0A4 ASN 46 HB3 -0.01 -0.08 0.14 -0.04 2.79 2.80 2kd0A4 ASN 46 HD21 -0.02 0.01 -0.14 -0.04 7.03 6.84 2kd0A4 ASN 46 HD22 -0.02 -0.01 -0.12 -0.04 7.74 7.56 2kd0A4 VAL 47 H 0.03 0.02 -0.43 -0.55 8.24 7.31 2kd0A4 VAL 47 HA 0.03 0.16 0.75 -0.75 4.13 4.31 2kd0A4 VAL 47 HB 0.06 0.13 -0.08 -0.04 2.12 2.19 2kd0A4 VAL 47 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.88 2kd0A4 VAL 47 HG23 0.06 0.01 0.03 -0.04 0.95 1.01 2kd0A4 LEU 48 H 0.03 0.10 0.17 -0.55 8.37 8.12 2kd0A4 LEU 48 HA 0.02 0.20 0.44 -0.75 4.35 4.25 2kd0A4 LEU 48 HB2 0.02 -0.08 0.17 -0.04 1.64 1.70 2kd0A4 LEU 48 HB3 0.01 -0.06 0.09 -0.04 1.64 1.65 2kd0A4 LEU 48 HG 0.01 0.06 0.10 -0.04 1.64 1.77 2kd0A4 LEU 48 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 2kd0A4 LEU 48 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 2kd0A4 PRO 49 HA 0.02 0.10 0.36 -0.51 4.44 4.41 2kd0A4 PRO 49 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 2kd0A4 PRO 49 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2kd0A4 PRO 49 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2kd0A4 PRO 49 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 2kd0A4 PRO 49 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2kd0A4 PRO 49 HD3 0.02 0.24 0.20 -0.04 3.65 4.07 2kd0A4 ARG 50 H 0.01 0.05 -0.30 -0.55 8.46 7.68 2kd0A4 ARG 50 HA 0.01 0.09 0.41 -0.75 4.34 4.10 2kd0A4 ARG 50 HB2 0.01 -0.00 0.06 -0.04 1.90 1.93 2kd0A4 ARG 50 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 2kd0A4 ARG 50 HG2 0.01 0.05 -0.26 -0.04 1.67 1.43 2kd0A4 ARG 50 HG3 0.01 0.01 -0.00 -0.04 1.67 1.64 2kd0A4 ARG 50 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 2kd0A4 ARG 50 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2kd0A4 GLY 51 H 0.02 0.07 -0.20 -0.55 8.43 7.77 2kd0A4 GLY 51 HA2 0.02 0.05 0.39 -0.51 4.01 3.96 2kd0A4 GLY 51 HA3 0.02 -0.07 0.26 -0.51 4.01 3.72 2kd0A4 GLN 52 H 0.02 0.23 -0.23 -0.55 8.47 7.95 2kd0A4 GLN 52 HA 0.01 0.14 0.31 -0.75 4.36 4.07 2kd0A4 GLN 52 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 2kd0A4 GLN 52 HB3 0.01 -0.08 -0.03 -0.04 2.02 1.87 2kd0A4 GLN 52 HG2 0.06 -0.03 -0.14 -0.04 2.40 2.25 2kd0A4 GLN 52 HG3 0.05 0.11 -0.17 -0.04 2.39 2.34 2kd0A4 GLN 52 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 2kd0A4 GLN 52 HE22 0.05 -0.01 -0.14 -0.04 7.69 7.55 2kd0A4 LYS 53 H -0.00 0.34 0.44 -0.55 8.42 8.64 2kd0A4 LYS 53 HA -0.00 0.15 0.93 -0.75 4.32 4.65 2kd0A4 LYS 53 HB2 0.00 -0.03 0.27 -0.04 1.87 2.07 2kd0A4 LYS 53 HB3 0.00 -0.08 0.00 -0.04 1.79 1.68 2kd0A4 LYS 53 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.39 2kd0A4 LYS 53 HG3 0.01 0.24 -0.14 -0.04 1.46 1.53 2kd0A4 LYS 53 HD2 0.01 -0.07 0.00 -0.04 1.69 1.59 2kd0A4 LYS 53 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2kd0A4 LYS 53 HE2 0.01 -0.06 0.07 -0.04 2.99 2.97 2kd0A4 LYS 53 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 2kd0A4 LEU 54 H -0.01 0.24 0.02 -0.55 8.37 8.07 2kd0A4 LEU 54 HA -0.02 0.12 0.55 -0.75 4.35 4.25 2kd0A4 LEU 54 HB2 -0.01 -0.03 0.20 -0.04 1.64 1.76 2kd0A4 LEU 54 HB3 -0.02 -0.01 0.00 -0.04 1.64 1.58 2kd0A4 LEU 54 HG -0.03 0.06 -0.08 -0.04 1.64 1.55 2kd0A4 LEU 54 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 2kd0A4 LEU 54 HD23 -0.06 0.00 -0.17 -0.04 0.89 0.62 2kd0A4 ILE 55 H 0.01 0.84 0.26 -0.55 8.25 8.81 2kd0A4 ILE 55 HA 0.05 0.07 0.41 -0.75 4.18 3.96 2kd0A4 ILE 55 HB 0.01 0.09 0.23 -0.04 1.89 2.17 2kd0A4 ILE 55 HG12 0.01 -0.07 -0.18 -0.04 1.49 1.21 2kd0A4 ILE 55 HG13 0.00 0.19 -0.12 -0.04 1.21 1.25 2kd0A4 ILE 55 HG23 0.01 -0.05 -0.34 -0.04 0.93 0.50 2kd0A4 ILE 55 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2kd0A4 PHE 56 H 0.15 0.72 0.21 -0.55 8.34 8.87 2kd0A4 PHE 56 HA -0.02 0.15 0.96 -0.75 4.62 4.96 2kd0A4 PHE 56 HB2 -0.02 -0.06 -0.07 -0.04 3.15 2.97 2kd0A4 PHE 56 HB3 -0.01 0.11 0.16 -0.04 3.06 3.28 2kd0A4 PHE 56 HD2 -0.01 0.07 -0.10 -0.04 7.28 7.20 2kd0A4 PHE 56 HE2 -0.01 -0.07 -0.02 -0.04 7.38 7.24 2kd0A4 PHE 56 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 2kd0A4 LYS 57 H -0.36 0.25 0.19 -0.55 8.42 7.95 2kd0A4 LYS 57 HA -0.29 0.05 0.33 -0.75 4.32 3.67 2kd0A4 LYS 57 HB2 -0.25 0.23 0.05 -0.04 1.87 1.86 2kd0A4 LYS 57 HB3 -0.22 0.00 0.21 -0.04 1.79 1.74 2kd0A4 LYS 57 HG2 -1.79 -0.08 -0.20 -0.04 1.46 -0.65 2kd0A4 LYS 57 HG3 -0.44 0.04 -0.05 -0.04 1.46 0.97 2kd0A4 LYS 57 HD2 -0.27 0.01 0.05 -0.04 1.69 1.44 2kd0A4 LYS 57 HD3 -0.49 -0.02 0.09 -0.04 1.68 1.22 2kd0A4 LYS 57 HE2 -0.58 -0.02 0.01 -0.04 2.99 2.36 2kd0A4 LYS 57 HE3 -0.22 0.02 0.00 -0.04 2.99 2.76 2kd0A4 GLY 58 H -0.07 0.05 -0.53 -0.55 8.43 7.34 2kd0A4 GLY 58 HA2 -0.03 -0.01 0.19 -0.51 4.01 3.66 2kd0A4 GLY 58 HA3 -0.04 0.17 0.68 -0.51 4.01 4.32 2kd0A4 LYS 59 H -0.01 0.41 -0.43 -0.55 8.42 7.83 2kd0A4 LYS 59 HA 0.01 0.11 0.86 -0.75 4.32 4.55 2kd0A4 LYS 59 HB2 0.00 0.02 -0.14 -0.04 1.87 1.72 2kd0A4 LYS 59 HB3 0.03 0.11 0.06 -0.04 1.79 1.95 2kd0A4 LYS 59 HG2 0.04 0.11 -0.30 -0.04 1.46 1.27 2kd0A4 LYS 59 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2kd0A4 LYS 59 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 2kd0A4 LYS 59 HD3 0.04 0.00 -0.04 -0.04 1.68 1.63 2kd0A4 LYS 59 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.93 2kd0A4 LYS 59 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 2kd0A4 VAL 60 H 0.02 0.14 0.09 -0.55 8.24 7.94 2kd0A4 VAL 60 HA 0.04 0.23 0.68 -0.75 4.13 4.33 2kd0A4 VAL 60 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 2kd0A4 VAL 60 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.92 2kd0A4 VAL 60 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 2kd0A4 LEU 61 H 0.03 0.36 0.28 -0.55 8.37 8.49 2kd0A4 LEU 61 HA 0.03 0.10 0.53 -0.75 4.35 4.25 2kd0A4 LEU 61 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.63 2kd0A4 LEU 61 HB3 -0.01 0.00 0.02 -0.04 1.64 1.61 2kd0A4 LEU 61 HG -0.05 -0.03 0.01 -0.04 1.64 1.52 2kd0A4 LEU 61 HD13 0.07 0.02 -0.02 -0.04 0.93 0.96 2kd0A4 LEU 61 HD23 0.04 -0.02 0.11 -0.04 0.89 0.99 2kd0A4 VAL 62 H 0.01 0.14 0.15 -0.55 8.24 7.99 2kd0A4 VAL 62 HA 0.01 0.10 0.50 -0.75 4.13 3.98 2kd0A4 VAL 62 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 2kd0A4 VAL 62 HG13 0.00 -0.07 -0.05 -0.04 0.97 0.81 2kd0A4 VAL 62 HG23 0.01 0.04 0.07 -0.04 0.95 1.02 2kd0A4 GLU 63 H 0.00 0.22 0.21 -0.55 8.60 8.48 2kd0A4 GLU 63 HA -0.00 0.04 0.26 -0.75 4.29 3.83 2kd0A4 GLU 63 HB2 0.00 -0.00 0.12 -0.04 2.09 2.17 2kd0A4 GLU 63 HB3 -0.00 -0.03 0.08 -0.04 1.99 2.01 2kd0A4 GLU 63 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 2kd0A4 GLU 63 HG3 0.00 0.03 0.13 -0.04 2.34 2.46 2kd0A4 THR 64 H -0.00 0.06 -0.31 -0.55 8.28 7.48 2kd0A4 THR 64 HA -0.00 0.12 0.57 -0.75 4.39 4.32 2kd0A4 THR 64 HB -0.00 0.03 0.14 -0.04 4.32 4.45 2kd0A4 THR 64 HG23 -0.00 -0.00 -0.00 -0.04 1.22 1.18 2kd0A4 SER 65 H -0.01 0.47 -0.44 -0.55 8.46 7.94 2kd0A4 SER 65 HA -0.01 0.15 0.85 -0.75 4.49 4.73 2kd0A4 SER 65 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.85 2kd0A4 SER 65 HB3 -0.01 0.10 0.08 -0.04 3.93 4.07 2kd0A4 THR 66 H -0.01 0.11 0.15 -0.55 8.28 7.98 2kd0A4 THR 66 HA -0.02 0.16 0.77 -0.75 4.39 4.55 2kd0A4 THR 66 HB -0.01 0.28 0.09 -0.04 4.32 4.64 2kd0A4 THR 66 HG23 -0.01 0.00 -0.21 -0.04 1.22 0.96 2kd0A4 LEU 67 H -0.03 0.60 0.25 -0.55 8.37 8.65 2kd0A4 LEU 67 HA -0.08 0.03 0.44 -0.75 4.35 3.99 2kd0A4 LEU 67 HB2 -0.04 -0.03 0.19 -0.04 1.64 1.72 2kd0A4 LEU 67 HB3 -0.07 0.38 0.07 -0.04 1.64 1.97 2kd0A4 LEU 67 HG -0.05 -0.02 -0.07 -0.04 1.64 1.47 2kd0A4 LEU 67 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.76 2kd0A4 LEU 67 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 2kd0A4 LYS 68 H -0.03 0.50 0.02 -0.55 8.42 8.36 2kd0A4 LYS 68 HA -0.02 0.07 0.27 -0.75 4.32 3.88 2kd0A4 LYS 68 HB2 -0.00 -0.05 0.01 -0.04 1.87 1.79 2kd0A4 LYS 68 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 2kd0A4 LYS 68 HG2 -0.01 0.01 -0.22 -0.04 1.46 1.20 2kd0A4 LYS 68 HG3 -0.00 0.00 -0.02 -0.04 1.46 1.40 2kd0A4 LYS 68 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 2kd0A4 LYS 68 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2kd0A4 LYS 68 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2kd0A4 LYS 68 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2kd0A4 GLN 69 H -0.02 0.06 -0.24 -0.55 8.47 7.72 2kd0A4 GLN 69 HA -0.01 0.11 0.48 -0.75 4.36 4.18 2kd0A4 GLN 69 HB2 -0.01 -0.06 0.15 -0.04 2.15 2.18 2kd0A4 GLN 69 HB3 -0.01 0.04 0.03 -0.04 2.02 2.05 2kd0A4 GLN 69 HG2 -0.01 0.06 0.05 -0.04 2.40 2.46 2kd0A4 GLN 69 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.34 2kd0A4 GLN 69 HE21 -0.01 -0.03 0.09 -0.04 6.97 6.98 2kd0A4 GLN 69 HE22 -0.01 0.12 0.08 -0.04 7.69 7.84 2kd0A4 SER 70 H -0.03 0.44 -0.29 -0.55 8.46 8.03 2kd0A4 SER 70 HA -0.01 0.08 0.47 -0.75 4.49 4.28 2kd0A4 SER 70 HB2 -0.09 0.01 0.08 -0.04 3.95 3.92 2kd0A4 SER 70 HB3 -0.04 -0.03 0.12 -0.04 3.93 3.94 2kd0A4 ASP 71 H -0.03 0.22 -0.89 -0.55 8.40 7.15 2kd0A4 ASP 71 HA -0.02 0.05 0.22 -0.75 4.63 4.12 2kd0A4 ASP 71 HB2 0.04 0.18 -0.14 -0.04 2.71 2.75 2kd0A4 ASP 71 HB3 0.03 -0.08 0.17 -0.04 2.70 2.78 2kd0A4 VAL 72 H -0.15 0.35 -0.52 -0.55 8.24 7.37 2kd0A4 VAL 72 HA -0.45 0.09 0.68 -0.75 4.13 3.70 2kd0A4 VAL 72 HB -0.22 -0.08 0.14 -0.04 2.12 1.92 2kd0A4 VAL 72 HG13 -0.33 -0.02 -0.14 -0.04 0.97 0.44 2kd0A4 VAL 72 HG23 -0.69 0.03 -0.10 -0.04 0.95 0.14 2kd0A4 GLY 73 H -0.10 0.30 -0.09 -0.55 8.43 7.99 2kd0A4 GLY 73 HA2 -0.05 0.16 0.69 -0.51 4.01 4.30 2kd0A4 GLY 73 HA3 -0.03 0.04 0.18 -0.51 4.01 3.68 2kd0A4 SER 74 H -0.01 0.15 0.05 -0.55 8.46 8.10 2kd0A4 SER 74 HA -0.01 0.01 0.23 -0.75 4.49 3.97 2kd0A4 SER 74 HB2 -0.01 -0.07 0.21 -0.04 3.95 4.04 2kd0A4 SER 74 HB3 -0.00 0.06 0.20 -0.04 3.93 4.14 2kd0A4 GLY 75 H -0.00 0.61 0.28 -0.55 8.43 8.77 2kd0A4 GLY 75 HA2 0.02 0.03 0.35 -0.51 4.01 3.89 2kd0A4 GLY 75 HA3 0.02 0.15 0.83 -0.51 4.01 4.50 2kd0A4 ALA 76 H -0.00 0.43 -0.06 -0.55 8.40 8.22 2kd0A4 ALA 76 HA 0.18 0.07 0.48 -0.75 4.34 4.31 2kd0A4 ALA 76 HB3 -0.17 -0.01 0.01 -0.04 1.41 1.20 2kd0A4 LYS 77 H 0.31 0.14 0.16 -0.55 8.42 8.48 2kd0A4 LYS 77 HA 0.06 0.27 0.94 -0.75 4.32 4.83 2kd0A4 LYS 77 HB2 0.08 -0.06 0.21 -0.04 1.87 2.06 2kd0A4 LYS 77 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 2kd0A4 LYS 77 HG2 0.04 0.02 -0.09 -0.04 1.46 1.38 2kd0A4 LYS 77 HG3 0.07 0.12 -0.07 -0.04 1.46 1.53 2kd0A4 LYS 77 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2kd0A4 LYS 77 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2kd0A4 LYS 77 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2kd0A4 LYS 77 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2kd0A4 LEU 78 H 0.04 0.60 0.22 -0.55 8.37 8.68 2kd0A4 LEU 78 HA 0.15 0.10 0.54 -0.75 4.35 4.39 2kd0A4 LEU 78 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.57 2kd0A4 LEU 78 HB3 -0.01 -0.03 -0.16 -0.04 1.64 1.40 2kd0A4 LEU 78 HG -0.05 0.01 -0.23 -0.04 1.64 1.33 2kd0A4 LEU 78 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 2kd0A4 LEU 78 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.60 2kd0A4 MET 79 H 0.05 0.57 0.26 -0.55 8.47 8.80 2kd0A4 MET 79 HA -0.03 0.11 0.91 -0.75 4.52 4.76 2kd0A4 MET 79 HB2 -0.00 0.00 0.13 -0.04 2.15 2.24 2kd0A4 MET 79 HB3 0.01 0.10 0.34 -0.04 2.03 2.43 2kd0A4 MET 79 HG2 -0.01 -0.04 -0.18 -0.04 2.63 2.37 2kd0A4 MET 79 HG3 -0.01 0.05 0.00 -0.04 2.56 2.56 2kd0A4 MET 79 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2kd0A4 LEU 80 H -0.11 0.39 0.25 -0.55 8.37 8.36 2kd0A4 LEU 80 HA -0.08 0.27 0.79 -0.75 4.35 4.58 2kd0A4 LEU 80 HB2 -0.23 -0.08 -0.12 -0.04 1.64 1.16 2kd0A4 LEU 80 HB3 -0.44 0.17 0.07 -0.04 1.64 1.40 2kd0A4 LEU 80 HG -0.18 -0.02 -0.50 -0.04 1.64 0.89 2kd0A4 LEU 80 HD13 -0.07 -0.00 -0.27 -0.04 0.93 0.55 2kd0A4 LEU 80 HD23 -0.55 -0.01 -0.19 -0.04 0.89 0.10 2kd0A4 MET 81 H -0.03 0.41 0.28 -0.55 8.47 8.59 2kd0A4 MET 81 HA 0.01 0.06 0.78 -0.75 4.52 4.62 2kd0A4 MET 81 HB2 0.00 0.01 0.14 -0.04 2.15 2.26 2kd0A4 MET 81 HB3 0.00 0.05 0.32 -0.04 2.03 2.37 2kd0A4 MET 81 HG2 0.02 -0.03 -0.28 -0.04 2.63 2.30 2kd0A4 MET 81 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.50 2kd0A4 MET 81 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.01 2kd0A4 ALA 82 H 0.07 0.24 0.18 -0.55 8.40 8.35 2kd0A4 ALA 82 HA 0.08 0.14 0.74 -0.75 4.34 4.55 2kd0A4 ALA 82 HB3 0.28 0.02 -0.15 -0.04 1.41 1.52 2kd0A4 SER 83 H 0.06 0.14 0.03 -0.55 8.46 8.14 2kd0A4 SER 83 HA 0.03 0.03 0.52 -0.75 4.49 4.32 2kd0A4 SER 83 HB2 0.02 0.05 0.03 -0.04 3.95 4.01 2kd0A4 SER 83 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 2kd0A4 GLN 84 H 0.04 0.24 0.22 -0.55 8.47 8.42 2kd0A4 GLN 84 HA -0.00 0.20 0.61 -0.75 4.36 4.41 2kd0A4 GLN 84 HB2 0.04 0.04 0.05 -0.04 2.15 2.24 2kd0A4 GLN 84 HB3 0.02 -0.17 0.17 -0.04 2.02 2.00 2kd0A4 GLN 84 HG2 -0.04 0.06 -0.00 -0.04 2.40 2.38 2kd0A4 GLN 84 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.31 2kd0A4 GLN 84 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.86 2kd0A4 GLN 84 HE22 -0.00 0.07 -0.09 -0.04 7.69 7.62 2kd0A4 GLY 85 H 0.01 0.03 0.04 -0.55 8.43 7.97 2kd0A4 GLY 85 HA2 0.01 0.04 0.13 -0.51 4.01 3.67 2kd0A4 GLY 85 HA3 0.00 0.29 0.65 -0.51 4.01 4.45