============================================================================= 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 -12.320 -23.994 0.145 -99.200 -91.000 HIS 4 0.900 -9.102 -25.041 -6.404 -99.200 -91.000 HIS 5 0.900 -7.804 -19.720 -0.759 -99.200 -91.000 HIS 6 0.900 -4.134 -19.239 -8.032 -99.200 -91.000 HIS 7 0.900 2.497 -16.798 -4.204 -99.200 -91.000 HIS 8 0.900 -5.575 -11.173 -6.595 -99.200 -91.000 HIS 10 0.900 4.536 -9.323 -10.405 -99.200 -91.000 PHE 19 1.000 8.721 14.445 -2.395 -99.200 -91.000 PHE 56 1.000 -3.486 5.224 3.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kd0A2 MET 1 HA 0.01 -0.07 0.12 -0.75 4.52 3.83 2kd0A2 MET 1 HB2 0.01 0.02 -0.02 -0.04 2.15 2.11 2kd0A2 MET 1 HB3 -0.00 -0.10 0.06 -0.04 2.03 1.95 2kd0A2 MET 1 HG2 0.01 -0.02 0.04 -0.04 2.63 2.61 2kd0A2 MET 1 HG3 0.01 0.02 0.03 -0.04 2.56 2.57 2kd0A2 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2kd0A2 GLY 2 H -0.05 0.04 0.04 -0.55 8.43 7.91 2kd0A2 GLY 2 HA2 -0.30 -0.04 0.34 -0.51 4.01 3.50 2kd0A2 GLY 2 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 2kd0A2 HIS 3 H -0.58 0.05 0.04 -0.55 8.41 7.37 2kd0A2 HIS 3 HA -0.15 0.13 0.42 -0.75 4.63 4.28 2kd0A2 HIS 3 HB2 -0.15 0.03 0.03 -0.04 3.26 3.13 2kd0A2 HIS 3 HB3 -0.07 0.01 0.06 -0.04 3.20 3.15 2kd0A2 HIS 3 HD2 0.02 0.01 0.11 -0.04 6.97 7.07 2kd0A2 HIS 3 HE1 -0.03 0.00 0.03 -0.04 7.75 7.72 2kd0A2 HIS 4 H -0.05 0.38 0.35 -0.55 8.41 8.55 2kd0A2 HIS 4 HA -0.17 0.09 0.82 -0.75 4.63 4.61 2kd0A2 HIS 4 HB2 -0.09 0.03 0.13 -0.04 3.26 3.30 2kd0A2 HIS 4 HB3 -0.16 -0.02 0.02 -0.04 3.20 3.00 2kd0A2 HIS 4 HD2 -0.08 -0.02 -0.01 -0.04 6.97 6.82 2kd0A2 HIS 4 HE1 -0.08 -0.03 -0.02 -0.04 7.75 7.58 2kd0A2 HIS 5 H -0.05 0.16 0.18 -0.55 8.41 8.16 2kd0A2 HIS 5 HA 0.00 0.18 0.89 -0.75 4.63 4.94 2kd0A2 HIS 5 HB2 -0.01 -0.02 0.03 -0.04 3.26 3.22 2kd0A2 HIS 5 HB3 0.02 0.06 0.06 -0.04 3.20 3.30 2kd0A2 HIS 5 HD2 0.01 0.01 -0.06 -0.04 6.97 6.88 2kd0A2 HIS 5 HE1 0.04 -0.00 -0.06 -0.04 7.75 7.69 2kd0A2 HIS 6 H 0.20 0.20 0.12 -0.55 8.41 8.38 2kd0A2 HIS 6 HA 0.05 0.20 0.68 -0.75 4.63 4.80 2kd0A2 HIS 6 HB2 0.09 0.03 0.00 -0.04 3.26 3.34 2kd0A2 HIS 6 HB3 0.01 -0.20 0.20 -0.04 3.20 3.17 2kd0A2 HIS 6 HD2 -0.05 -0.04 0.05 -0.04 6.97 6.89 2kd0A2 HIS 6 HE1 -0.01 0.04 -0.12 -0.04 7.75 7.61 2kd0A2 HIS 7 H 0.12 0.12 0.16 -0.55 8.41 8.26 2kd0A2 HIS 7 HA 0.11 0.23 0.75 -0.75 4.63 4.97 2kd0A2 HIS 7 HB2 0.09 -0.08 0.17 -0.04 3.26 3.41 2kd0A2 HIS 7 HB3 0.08 -0.00 0.07 -0.04 3.20 3.31 2kd0A2 HIS 7 HD2 0.07 0.05 -0.22 -0.04 6.97 6.83 2kd0A2 HIS 7 HE1 0.03 0.03 0.01 -0.04 7.75 7.77 2kd0A2 HIS 8 H 0.23 0.08 0.08 -0.55 8.41 8.25 2kd0A2 HIS 8 HA 0.08 0.03 0.29 -0.75 4.63 4.28 2kd0A2 HIS 8 HB2 0.12 -0.05 -0.21 -0.04 3.26 3.09 2kd0A2 HIS 8 HB3 0.12 0.27 -0.57 -0.04 3.20 2.97 2kd0A2 HIS 8 HD2 0.06 0.05 -0.10 -0.04 6.97 6.93 2kd0A2 HIS 8 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 2kd0A2 SER 9 H 0.14 0.03 -0.83 -0.55 8.46 7.25 2kd0A2 SER 9 HA -0.07 0.20 0.45 -0.75 4.49 4.32 2kd0A2 SER 9 HB2 0.01 -0.05 0.02 -0.04 3.95 3.90 2kd0A2 SER 9 HB3 0.06 0.14 0.05 -0.04 3.93 4.14 2kd0A2 HIS 10 H 0.12 -0.02 -0.18 -0.55 8.41 7.79 2kd0A2 HIS 10 HA -0.01 -0.00 0.15 -0.75 4.63 4.02 2kd0A2 HIS 10 HB2 0.03 -0.05 0.06 -0.04 3.26 3.26 2kd0A2 HIS 10 HB3 -0.00 0.02 -0.03 -0.04 3.20 3.14 2kd0A2 HIS 10 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 2kd0A2 HIS 10 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2kd0A2 SER 11 H -0.07 0.03 -0.67 -0.55 8.46 7.20 2kd0A2 SER 11 HA -0.11 0.00 0.41 -0.75 4.49 4.05 2kd0A2 SER 11 HB2 -0.09 -0.05 0.02 -0.04 3.95 3.80 2kd0A2 SER 11 HB3 -0.12 0.06 -0.03 -0.04 3.93 3.79 2kd0A2 THR 12 H -0.10 0.07 0.11 -0.55 8.28 7.81 2kd0A2 THR 12 HA -0.10 0.13 0.24 -0.75 4.39 3.90 2kd0A2 THR 12 HB -0.06 0.02 -0.37 -0.04 4.32 3.86 2kd0A2 THR 12 HG23 -0.12 -0.02 -0.12 -0.04 1.22 0.91 2kd0A2 ILE 13 H -0.06 0.56 0.34 -0.55 8.25 8.53 2kd0A2 ILE 13 HA -0.04 0.07 0.64 -0.75 4.18 4.10 2kd0A2 ILE 13 HB -0.04 0.02 -0.21 -0.04 1.89 1.62 2kd0A2 ILE 13 HG12 -0.06 0.17 0.09 -0.04 1.49 1.65 2kd0A2 ILE 13 HG13 -0.06 -0.10 -0.21 -0.04 1.21 0.80 2kd0A2 ILE 13 HG23 -0.04 0.03 -0.07 -0.04 0.93 0.80 2kd0A2 ILE 13 HD13 -0.06 0.00 -0.18 -0.04 0.88 0.60 2kd0A2 LYS 14 H -0.03 0.12 0.17 -0.55 8.42 8.13 2kd0A2 LYS 14 HA -0.03 0.30 0.85 -0.75 4.32 4.68 2kd0A2 LYS 14 HB2 -0.02 0.15 0.17 -0.04 1.87 2.13 2kd0A2 LYS 14 HB3 -0.01 0.02 0.00 -0.04 1.79 1.75 2kd0A2 LYS 14 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.41 2kd0A2 LYS 14 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 2kd0A2 LYS 14 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2kd0A2 LYS 14 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 2kd0A2 LYS 14 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2kd0A2 LYS 14 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2kd0A2 LEU 15 H -0.03 0.60 0.20 -0.55 8.37 8.59 2kd0A2 LEU 15 HA -0.05 0.13 0.83 -0.75 4.35 4.51 2kd0A2 LEU 15 HB2 -0.04 -0.08 -0.01 -0.04 1.64 1.47 2kd0A2 LEU 15 HB3 -0.07 0.02 -0.08 -0.04 1.64 1.48 2kd0A2 LEU 15 HG -0.05 0.07 -0.35 -0.04 1.64 1.27 2kd0A2 LEU 15 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.65 2kd0A2 LEU 15 HD23 -0.10 0.04 -0.27 -0.04 0.89 0.53 2kd0A2 THR 16 H -0.03 0.45 0.06 -0.55 8.28 8.21 2kd0A2 THR 16 HA 0.00 0.27 0.86 -0.75 4.39 4.77 2kd0A2 THR 16 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 2kd0A2 THR 16 HG23 0.02 0.00 -0.22 -0.04 1.22 0.98 2kd0A2 VAL 17 H 0.01 0.59 0.12 -0.55 8.24 8.41 2kd0A2 VAL 17 HA -0.00 0.14 0.87 -0.75 4.13 4.39 2kd0A2 VAL 17 HB -0.02 -0.03 -0.07 -0.04 2.12 1.95 2kd0A2 VAL 17 HG13 0.06 0.06 0.09 -0.04 0.97 1.14 2kd0A2 VAL 17 HG23 -0.06 -0.02 -0.28 -0.04 0.95 0.55 2kd0A2 LYS 18 H 0.02 0.80 0.25 -0.55 8.42 8.93 2kd0A2 LYS 18 HA 0.06 0.13 0.46 -0.75 4.32 4.22 2kd0A2 LYS 18 HB2 0.03 -0.05 0.39 -0.04 1.87 2.19 2kd0A2 LYS 18 HB3 0.04 -0.11 0.07 -0.04 1.79 1.75 2kd0A2 LYS 18 HG2 0.04 -0.01 -0.10 -0.04 1.46 1.34 2kd0A2 LYS 18 HG3 0.04 0.09 -0.09 -0.04 1.46 1.46 2kd0A2 LYS 18 HD2 0.03 0.01 -0.07 -0.04 1.69 1.63 2kd0A2 LYS 18 HD3 0.04 0.04 -0.08 -0.04 1.68 1.63 2kd0A2 LYS 18 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2kd0A2 LYS 18 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 2kd0A2 PHE 19 H 0.17 0.87 0.15 -0.55 8.34 8.98 2kd0A2 PHE 19 HA 0.00 0.13 0.75 -0.75 4.62 4.76 2kd0A2 PHE 19 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 2kd0A2 PHE 19 HB3 0.00 0.01 0.25 -0.04 3.06 3.28 2kd0A2 PHE 19 HD2 0.00 0.02 -0.17 -0.04 7.28 7.10 2kd0A2 PHE 19 HE2 -0.00 0.02 -0.16 -0.04 7.38 7.20 2kd0A2 PHE 19 HZ -0.00 -0.01 -0.14 -0.04 7.32 7.13 2kd0A2 GLY 20 H 0.12 0.44 0.09 -0.55 8.43 8.53 2kd0A2 GLY 20 HA2 0.09 0.03 0.36 -0.51 4.01 3.98 2kd0A2 GLY 20 HA3 0.15 0.11 0.40 -0.51 4.01 4.16 2kd0A2 GLY 21 H 0.07 0.09 -0.24 -0.55 8.43 7.79 2kd0A2 GLY 21 HA2 0.04 -0.02 0.26 -0.51 4.01 3.78 2kd0A2 GLY 21 HA3 0.03 0.18 0.61 -0.51 4.01 4.33 2kd0A2 LYS 22 H 0.08 0.39 -0.89 -0.55 8.42 7.45 2kd0A2 LYS 22 HA 0.03 0.10 0.65 -0.75 4.32 4.35 2kd0A2 LYS 22 HB2 0.05 0.11 0.19 -0.04 1.87 2.18 2kd0A2 LYS 22 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 2kd0A2 LYS 22 HG2 0.00 0.11 -0.07 -0.04 1.46 1.47 2kd0A2 LYS 22 HG3 -0.07 -0.01 0.01 -0.04 1.46 1.36 2kd0A2 LYS 22 HD2 0.00 0.01 -0.14 -0.04 1.69 1.52 2kd0A2 LYS 22 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2kd0A2 LYS 22 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2kd0A2 LYS 22 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2kd0A2 SER 23 H 0.03 0.23 0.08 -0.55 8.46 8.25 2kd0A2 SER 23 HA 0.05 0.22 0.56 -0.75 4.49 4.57 2kd0A2 SER 23 HB2 0.02 -0.00 -0.06 -0.04 3.95 3.87 2kd0A2 SER 23 HB3 0.03 -0.02 -0.05 -0.04 3.93 3.85 2kd0A2 ILE 24 H 0.07 0.57 0.32 -0.55 8.25 8.66 2kd0A2 ILE 24 HA 0.03 0.15 0.58 -0.75 4.18 4.19 2kd0A2 ILE 24 HB 0.09 -0.09 0.14 -0.04 1.89 1.99 2kd0A2 ILE 24 HG12 0.11 0.15 -0.00 -0.04 1.49 1.70 2kd0A2 ILE 24 HG13 0.11 -0.02 -0.01 -0.04 1.21 1.25 2kd0A2 ILE 24 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.76 2kd0A2 ILE 24 HD13 0.00 0.01 -0.14 -0.04 0.88 0.71 2kd0A2 PRO 25 HA 0.00 0.19 0.69 -0.51 4.44 4.82 2kd0A2 PRO 25 HB2 0.00 0.02 0.06 -0.04 2.28 2.31 2kd0A2 PRO 25 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2kd0A2 PRO 25 HG2 0.00 0.00 0.18 -0.04 2.03 2.17 2kd0A2 PRO 25 HG3 0.00 0.02 0.11 -0.04 2.03 2.13 2kd0A2 PRO 25 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2kd0A2 PRO 25 HD3 0.01 0.30 0.31 -0.04 3.65 4.23 2kd0A2 LEU 26 H -0.01 0.71 0.39 -0.55 8.37 8.92 2kd0A2 LEU 26 HA -0.00 0.18 0.80 -0.75 4.35 4.57 2kd0A2 LEU 26 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.59 2kd0A2 LEU 26 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.55 2kd0A2 LEU 26 HG 0.01 0.10 -0.22 -0.04 1.64 1.50 2kd0A2 LEU 26 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 2kd0A2 LEU 26 HD23 0.02 0.03 -0.16 -0.04 0.89 0.75 2kd0A2 SER 27 H -0.02 0.17 0.05 -0.55 8.46 8.12 2kd0A2 SER 27 HA -0.03 0.38 0.65 -0.75 4.49 4.74 2kd0A2 SER 27 HB2 -0.03 0.01 -0.08 -0.04 3.95 3.80 2kd0A2 SER 27 HB3 -0.02 0.07 -0.14 -0.04 3.93 3.79 2kd0A2 VAL 28 H -0.04 0.51 0.15 -0.55 8.24 8.30 2kd0A2 VAL 28 HA -0.05 0.19 0.88 -0.75 4.13 4.39 2kd0A2 VAL 28 HB -0.04 -0.04 0.09 -0.04 2.12 2.08 2kd0A2 VAL 28 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 2kd0A2 VAL 28 HG23 -0.04 0.00 -0.20 -0.04 0.95 0.67 2kd0A2 SER 29 H -0.07 0.11 0.15 -0.55 8.46 8.10 2kd0A2 SER 29 HA -0.10 0.37 0.65 -0.75 4.49 4.65 2kd0A2 SER 29 HB2 -0.11 0.04 0.03 -0.04 3.95 3.87 2kd0A2 SER 29 HB3 -0.20 0.11 0.07 -0.04 3.93 3.86 2kd0A2 PRO 30 HA -0.04 0.06 0.38 -0.51 4.44 4.34 2kd0A2 PRO 30 HB2 -0.02 -0.10 0.06 -0.04 2.28 2.18 2kd0A2 PRO 30 HB3 -0.03 0.14 0.07 -0.04 2.02 2.16 2kd0A2 PRO 30 HG2 -0.02 -0.07 0.08 -0.04 2.03 1.97 2kd0A2 PRO 30 HG3 -0.04 0.07 0.14 -0.04 2.03 2.16 2kd0A2 PRO 30 HD2 -0.07 0.28 0.27 -0.04 3.68 4.12 2kd0A2 PRO 30 HD3 -0.07 0.18 0.34 -0.04 3.65 4.06 2kd0A2 ASP 31 H -0.02 0.11 -0.57 -0.55 8.40 7.37 2kd0A2 ASP 31 HA -0.00 0.07 0.55 -0.75 4.63 4.49 2kd0A2 ASP 31 HB2 0.02 0.01 -0.04 -0.04 2.71 2.66 2kd0A2 ASP 31 HB3 0.02 0.02 0.01 -0.04 2.70 2.70 2kd0A2 CYS 32 H -0.02 0.28 -0.18 -0.55 8.50 8.03 2kd0A2 CYS 32 HA -0.01 0.06 0.49 -0.75 4.58 4.36 2kd0A2 CYS 32 HB2 -0.02 0.13 0.05 -0.04 2.97 3.09 2kd0A2 CYS 32 HB3 -0.01 0.01 0.02 -0.04 2.97 2.94 2kd0A2 THR 33 H -0.01 0.08 0.16 -0.55 8.28 7.96 2kd0A2 THR 33 HA -0.01 0.26 0.75 -0.75 4.39 4.63 2kd0A2 THR 33 HB -0.01 0.27 0.03 -0.04 4.32 4.57 2kd0A2 THR 33 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 2kd0A2 VAL 34 H -0.02 0.64 0.19 -0.55 8.24 8.50 2kd0A2 VAL 34 HA -0.03 0.06 0.44 -0.75 4.13 3.84 2kd0A2 VAL 34 HB -0.03 -0.01 0.04 -0.04 2.12 2.08 2kd0A2 VAL 34 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.89 2kd0A2 VAL 34 HG23 -0.01 0.07 -0.24 -0.04 0.95 0.72 2kd0A2 LYS 35 H -0.01 0.28 -0.16 -0.55 8.42 7.97 2kd0A2 LYS 35 HA -0.01 0.14 0.59 -0.75 4.32 4.28 2kd0A2 LYS 35 HB2 -0.01 -0.00 0.18 -0.04 1.87 2.00 2kd0A2 LYS 35 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 2kd0A2 LYS 35 HG2 -0.00 -0.01 -0.14 -0.04 1.46 1.27 2kd0A2 LYS 35 HG3 -0.00 0.02 0.05 -0.04 1.46 1.48 2kd0A2 LYS 35 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 2kd0A2 LYS 35 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 2kd0A2 LYS 35 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2kd0A2 LYS 35 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2kd0A2 ASP 36 H -0.01 0.11 -0.21 -0.55 8.40 7.74 2kd0A2 ASP 36 HA -0.00 0.10 0.45 -0.75 4.63 4.42 2kd0A2 ASP 36 HB2 -0.00 -0.06 0.15 -0.04 2.71 2.75 2kd0A2 ASP 36 HB3 -0.01 0.08 0.07 -0.04 2.70 2.81 2kd0A2 LEU 37 H -0.01 0.25 -0.47 -0.55 8.37 7.59 2kd0A2 LEU 37 HA -0.01 0.11 0.65 -0.75 4.35 4.35 2kd0A2 LEU 37 HB2 -0.03 0.13 0.15 -0.04 1.64 1.85 2kd0A2 LEU 37 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.51 2kd0A2 LEU 37 HG -0.02 0.09 -0.15 -0.04 1.64 1.52 2kd0A2 LEU 37 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2kd0A2 LEU 37 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 2kd0A2 LYS 38 H -0.02 0.54 -0.03 -0.55 8.42 8.36 2kd0A2 LYS 38 HA -0.01 0.02 0.41 -0.75 4.32 3.98 2kd0A2 LYS 38 HB2 -0.01 0.05 0.20 -0.04 1.87 2.07 2kd0A2 LYS 38 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.85 2kd0A2 LYS 38 HG2 -0.04 -0.10 0.03 -0.04 1.46 1.31 2kd0A2 LYS 38 HG3 -0.03 0.28 0.16 -0.04 1.46 1.84 2kd0A2 LYS 38 HD2 -0.03 0.25 0.18 -0.04 1.69 2.05 2kd0A2 LYS 38 HD3 -0.03 -0.10 0.06 -0.04 1.68 1.57 2kd0A2 LYS 38 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.94 2kd0A2 LYS 38 HE3 -0.02 -0.11 -0.04 -0.04 2.99 2.79 2kd0A2 SER 39 H -0.00 0.30 -0.46 -0.55 8.46 7.75 2kd0A2 SER 39 HA 0.01 0.08 0.61 -0.75 4.49 4.44 2kd0A2 SER 39 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 2kd0A2 SER 39 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2kd0A2 GLN 40 H 0.01 0.23 -0.49 -0.55 8.47 7.67 2kd0A2 GLN 40 HA 0.01 0.12 0.70 -0.75 4.36 4.44 2kd0A2 GLN 40 HB2 0.01 0.09 0.21 -0.04 2.15 2.42 2kd0A2 GLN 40 HB3 0.01 -0.04 0.00 -0.04 2.02 1.96 2kd0A2 GLN 40 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 2kd0A2 GLN 40 HG3 0.00 0.31 0.13 -0.04 2.39 2.79 2kd0A2 GLN 40 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.86 2kd0A2 GLN 40 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2kd0A2 LEU 41 H 0.02 0.59 0.09 -0.55 8.37 8.53 2kd0A2 LEU 41 HA 0.07 0.05 0.37 -0.75 4.35 4.09 2kd0A2 LEU 41 HB2 0.04 0.05 0.02 -0.04 1.64 1.70 2kd0A2 LEU 41 HB3 0.17 -0.02 -0.01 -0.04 1.64 1.74 2kd0A2 LEU 41 HG 0.02 0.13 -0.01 -0.04 1.64 1.74 2kd0A2 LEU 41 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2kd0A2 LEU 41 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 2kd0A2 GLN 42 H 0.04 0.20 -0.58 -0.55 8.47 7.58 2kd0A2 GLN 42 HA 0.06 0.14 0.31 -0.75 4.36 4.12 2kd0A2 GLN 42 HB2 0.03 0.12 0.13 -0.04 2.15 2.38 2kd0A2 GLN 42 HB3 0.02 0.08 0.05 -0.04 2.02 2.14 2kd0A2 GLN 42 HG2 0.02 -0.05 -0.33 -0.04 2.40 2.01 2kd0A2 GLN 42 HG3 0.03 0.10 -0.21 -0.04 2.39 2.27 2kd0A2 GLN 42 HE21 0.02 -0.01 -0.11 -0.04 6.97 6.83 2kd0A2 GLN 42 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.60 2kd0A2 PRO 43 HA 0.01 0.03 0.32 -0.51 4.44 4.29 2kd0A2 PRO 43 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 2kd0A2 PRO 43 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 2kd0A2 PRO 43 HG2 0.02 0.16 0.02 -0.04 2.03 2.19 2kd0A2 PRO 43 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 2kd0A2 PRO 43 HD2 0.02 0.03 -0.46 -0.04 3.68 3.23 2kd0A2 PRO 43 HD3 0.02 0.11 0.07 -0.04 3.65 3.80 2kd0A2 ILE 44 H 0.03 0.19 -0.89 -0.55 8.25 7.03 2kd0A2 ILE 44 HA 0.00 0.10 0.67 -0.75 4.18 4.20 2kd0A2 ILE 44 HB 0.05 0.12 0.10 -0.04 1.89 2.12 2kd0A2 ILE 44 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.36 2kd0A2 ILE 44 HG13 0.02 0.24 -0.02 -0.04 1.21 1.41 2kd0A2 ILE 44 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2kd0A2 ILE 44 HD13 0.03 -0.05 -0.10 -0.04 0.88 0.72 2kd0A2 THR 45 H 0.04 0.42 0.10 -0.55 8.28 8.29 2kd0A2 THR 45 HA -0.07 0.20 0.83 -0.75 4.39 4.59 2kd0A2 THR 45 HB -0.20 -0.00 0.11 -0.04 4.32 4.18 2kd0A2 THR 45 HG23 -0.29 -0.01 -0.11 -0.04 1.22 0.76 2kd0A2 ASN 46 H 0.02 0.45 0.08 -0.55 8.53 8.53 2kd0A2 ASN 46 HA 0.02 0.02 0.26 -0.75 4.76 4.31 2kd0A2 ASN 46 HB2 0.00 0.25 0.04 -0.04 2.88 3.13 2kd0A2 ASN 46 HB3 0.01 -0.09 0.16 -0.04 2.79 2.82 2kd0A2 ASN 46 HD21 -0.01 0.02 -0.11 -0.04 7.03 6.89 2kd0A2 ASN 46 HD22 -0.01 -0.02 -0.10 -0.04 7.74 7.57 2kd0A2 VAL 47 H 0.09 0.04 -0.53 -0.55 8.24 7.28 2kd0A2 VAL 47 HA 0.07 0.09 0.61 -0.75 4.13 4.15 2kd0A2 VAL 47 HB 0.25 -0.05 -0.09 -0.04 2.12 2.19 2kd0A2 VAL 47 HG13 0.10 0.02 -0.21 -0.04 0.97 0.84 2kd0A2 VAL 47 HG23 0.24 0.06 -0.14 -0.04 0.95 1.06 2kd0A2 LEU 48 H 0.04 0.13 0.16 -0.55 8.37 8.15 2kd0A2 LEU 48 HA 0.02 0.18 0.36 -0.75 4.35 4.16 2kd0A2 LEU 48 HB2 0.02 -0.11 0.16 -0.04 1.64 1.66 2kd0A2 LEU 48 HB3 0.01 -0.04 0.10 -0.04 1.64 1.68 2kd0A2 LEU 48 HG 0.02 0.08 0.12 -0.04 1.64 1.81 2kd0A2 LEU 48 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 2kd0A2 LEU 48 HD23 0.01 0.02 -0.02 -0.04 0.89 0.87 2kd0A2 PRO 49 HA -0.00 0.13 0.38 -0.51 4.44 4.43 2kd0A2 PRO 49 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.23 2kd0A2 PRO 49 HB3 0.00 0.08 -0.00 -0.04 2.02 2.06 2kd0A2 PRO 49 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 2kd0A2 PRO 49 HG3 0.00 0.07 0.04 -0.04 2.03 2.11 2kd0A2 PRO 49 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2kd0A2 PRO 49 HD3 0.01 0.24 0.18 -0.04 3.65 4.05 2kd0A2 ARG 50 H 0.00 0.01 -0.41 -0.55 8.46 7.51 2kd0A2 ARG 50 HA -0.01 0.18 0.70 -0.75 4.34 4.46 2kd0A2 ARG 50 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2kd0A2 ARG 50 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 2kd0A2 ARG 50 HG2 -0.00 0.04 -0.28 -0.04 1.67 1.39 2kd0A2 ARG 50 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 2kd0A2 ARG 50 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2kd0A2 ARG 50 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 2kd0A2 GLY 51 H 0.00 -0.01 -0.17 -0.55 8.43 7.71 2kd0A2 GLY 51 HA2 0.00 0.06 0.49 -0.51 4.01 4.05 2kd0A2 GLY 51 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 2kd0A2 GLN 52 H -0.02 0.41 -0.30 -0.55 8.47 8.02 2kd0A2 GLN 52 HA -0.15 0.01 0.32 -0.75 4.36 3.78 2kd0A2 GLN 52 HB2 -0.05 0.04 0.09 -0.04 2.15 2.19 2kd0A2 GLN 52 HB3 -0.13 -0.08 -0.09 -0.04 2.02 1.68 2kd0A2 GLN 52 HG2 -0.09 -0.03 -0.21 -0.04 2.40 2.03 2kd0A2 GLN 52 HG3 -0.01 0.23 -0.31 -0.04 2.39 2.26 2kd0A2 GLN 52 HE21 0.05 0.41 -0.29 -0.04 6.97 7.10 2kd0A2 GLN 52 HE22 0.04 -0.02 -0.08 -0.04 7.69 7.59 2kd0A2 LYS 53 H -0.09 0.35 -0.03 -0.55 8.42 8.10 2kd0A2 LYS 53 HA -0.04 0.17 0.80 -0.75 4.32 4.50 2kd0A2 LYS 53 HB2 -0.04 0.05 0.30 -0.04 1.87 2.14 2kd0A2 LYS 53 HB3 -0.02 -0.09 0.05 -0.04 1.79 1.70 2kd0A2 LYS 53 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.30 2kd0A2 LYS 53 HG3 -0.03 0.17 -0.26 -0.04 1.46 1.31 2kd0A2 LYS 53 HD2 -0.01 0.14 0.12 -0.04 1.69 1.90 2kd0A2 LYS 53 HD3 -0.01 -0.12 0.03 -0.04 1.68 1.54 2kd0A2 LYS 53 HE2 -0.00 -0.10 0.02 -0.04 2.99 2.87 2kd0A2 LYS 53 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 2kd0A2 LEU 54 H -0.04 0.29 -0.01 -0.55 8.37 8.06 2kd0A2 LEU 54 HA -0.05 0.09 0.50 -0.75 4.35 4.13 2kd0A2 LEU 54 HB2 -0.03 0.01 0.17 -0.04 1.64 1.75 2kd0A2 LEU 54 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 2kd0A2 LEU 54 HG -0.07 0.06 -0.14 -0.04 1.64 1.44 2kd0A2 LEU 54 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 2kd0A2 LEU 54 HD23 -0.08 0.00 -0.18 -0.04 0.89 0.58 2kd0A2 ILE 55 H 0.00 0.76 0.38 -0.55 8.25 8.85 2kd0A2 ILE 55 HA 0.04 0.22 0.89 -0.75 4.18 4.57 2kd0A2 ILE 55 HB 0.01 0.06 0.17 -0.04 1.89 2.10 2kd0A2 ILE 55 HG12 0.00 -0.04 -0.27 -0.04 1.49 1.15 2kd0A2 ILE 55 HG13 -0.01 0.11 -0.33 -0.04 1.21 0.94 2kd0A2 ILE 55 HG23 0.01 -0.05 -0.39 -0.04 0.93 0.46 2kd0A2 ILE 55 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 2kd0A2 PHE 56 H 0.13 0.85 0.28 -0.55 8.34 9.04 2kd0A2 PHE 56 HA -0.01 0.12 0.99 -0.75 4.62 4.96 2kd0A2 PHE 56 HB2 -0.01 -0.05 -0.14 -0.04 3.15 2.90 2kd0A2 PHE 56 HB3 -0.01 0.08 0.07 -0.04 3.06 3.16 2kd0A2 PHE 56 HD2 -0.01 0.09 -0.05 -0.04 7.28 7.27 2kd0A2 PHE 56 HE2 -0.00 0.04 -0.05 -0.04 7.38 7.33 2kd0A2 PHE 56 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 2kd0A2 LYS 57 H -0.39 0.21 0.16 -0.55 8.42 7.85 2kd0A2 LYS 57 HA -0.31 0.05 0.33 -0.75 4.32 3.64 2kd0A2 LYS 57 HB2 -0.29 0.24 0.06 -0.04 1.87 1.84 2kd0A2 LYS 57 HB3 -0.23 0.01 0.23 -0.04 1.79 1.76 2kd0A2 LYS 57 HG2 -1.75 -0.07 -0.16 -0.04 1.46 -0.57 2kd0A2 LYS 57 HG3 -0.44 0.06 -0.03 -0.04 1.46 1.01 2kd0A2 LYS 57 HD2 -0.26 0.02 0.05 -0.04 1.69 1.46 2kd0A2 LYS 57 HD3 -0.45 -0.03 0.08 -0.04 1.68 1.25 2kd0A2 LYS 57 HE2 -0.17 0.00 0.03 -0.04 2.99 2.81 2kd0A2 LYS 57 HE3 -0.49 -0.02 0.02 -0.04 2.99 2.45 2kd0A2 GLY 58 H -0.08 0.03 -0.37 -0.55 8.43 7.47 2kd0A2 GLY 58 HA2 -0.03 -0.01 0.20 -0.51 4.01 3.67 2kd0A2 GLY 58 HA3 -0.05 0.16 0.56 -0.51 4.01 4.17 2kd0A2 LYS 59 H -0.02 0.28 -0.45 -0.55 8.42 7.67 2kd0A2 LYS 59 HA -0.00 0.14 0.87 -0.75 4.32 4.57 2kd0A2 LYS 59 HB2 -0.01 0.03 -0.13 -0.04 1.87 1.73 2kd0A2 LYS 59 HB3 0.01 0.09 0.01 -0.04 1.79 1.86 2kd0A2 LYS 59 HG2 0.02 0.16 -0.33 -0.04 1.46 1.27 2kd0A2 LYS 59 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 2kd0A2 LYS 59 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2kd0A2 LYS 59 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2kd0A2 LYS 59 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 2kd0A2 LYS 59 HE3 0.04 -0.04 -0.12 -0.04 2.99 2.83 2kd0A2 VAL 60 H 0.01 0.14 0.11 -0.55 8.24 7.94 2kd0A2 VAL 60 HA 0.02 0.23 0.83 -0.75 4.13 4.46 2kd0A2 VAL 60 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2kd0A2 VAL 60 HG13 0.00 -0.02 0.02 -0.04 0.97 0.94 2kd0A2 VAL 60 HG23 -0.00 0.05 -0.09 -0.04 0.95 0.86 2kd0A2 LEU 61 H 0.02 0.58 0.32 -0.55 8.37 8.75 2kd0A2 LEU 61 HA 0.03 0.05 0.44 -0.75 4.35 4.11 2kd0A2 LEU 61 HB2 0.00 -0.03 0.11 -0.04 1.64 1.69 2kd0A2 LEU 61 HB3 0.01 0.02 -0.01 -0.04 1.64 1.61 2kd0A2 LEU 61 HG 0.00 -0.04 -0.03 -0.04 1.64 1.53 2kd0A2 LEU 61 HD13 0.09 0.02 -0.03 -0.04 0.93 0.97 2kd0A2 LEU 61 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.90 2kd0A2 VAL 62 H 0.01 0.14 0.18 -0.55 8.24 8.02 2kd0A2 VAL 62 HA 0.00 0.11 0.53 -0.75 4.13 4.02 2kd0A2 VAL 62 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 2kd0A2 VAL 62 HG13 0.00 -0.08 -0.01 -0.04 0.97 0.83 2kd0A2 VAL 62 HG23 0.01 0.04 0.07 -0.04 0.95 1.03 2kd0A2 GLU 63 H -0.00 0.22 0.21 -0.55 8.60 8.48 2kd0A2 GLU 63 HA -0.01 0.02 0.29 -0.75 4.29 3.84 2kd0A2 GLU 63 HB2 -0.00 0.01 0.11 -0.04 2.09 2.16 2kd0A2 GLU 63 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 2kd0A2 GLU 63 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 2kd0A2 GLU 63 HG3 -0.01 0.03 0.13 -0.04 2.34 2.45 2kd0A2 THR 64 H -0.00 0.07 -0.29 -0.55 8.28 7.51 2kd0A2 THR 64 HA -0.00 0.11 0.55 -0.75 4.39 4.29 2kd0A2 THR 64 HB -0.00 0.04 0.12 -0.04 4.32 4.43 2kd0A2 THR 64 HG23 -0.00 -0.00 -0.00 -0.04 1.22 1.17 2kd0A2 SER 65 H -0.00 0.44 -0.46 -0.55 8.46 7.89 2kd0A2 SER 65 HA -0.00 0.10 0.72 -0.75 4.49 4.55 2kd0A2 SER 65 HB2 0.00 -0.07 0.03 -0.04 3.95 3.87 2kd0A2 SER 65 HB3 0.00 0.11 0.15 -0.04 3.93 4.14 2kd0A2 THR 66 H -0.01 0.11 0.18 -0.55 8.28 8.01 2kd0A2 THR 66 HA -0.01 0.20 0.65 -0.75 4.39 4.48 2kd0A2 THR 66 HB -0.01 0.30 0.07 -0.04 4.32 4.64 2kd0A2 THR 66 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.16 2kd0A2 LEU 67 H -0.02 0.57 0.18 -0.55 8.37 8.54 2kd0A2 LEU 67 HA -0.04 0.04 0.47 -0.75 4.35 4.06 2kd0A2 LEU 67 HB2 -0.04 -0.04 0.17 -0.04 1.64 1.69 2kd0A2 LEU 67 HB3 -0.06 0.10 0.01 -0.04 1.64 1.65 2kd0A2 LEU 67 HG -0.06 0.03 -0.13 -0.04 1.64 1.44 2kd0A2 LEU 67 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 2kd0A2 LEU 67 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.69 2kd0A2 LYS 68 H -0.02 0.54 0.05 -0.55 8.42 8.44 2kd0A2 LYS 68 HA -0.00 0.13 0.40 -0.75 4.32 4.09 2kd0A2 LYS 68 HB2 -0.00 -0.00 0.03 -0.04 1.87 1.86 2kd0A2 LYS 68 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.76 2kd0A2 LYS 68 HG2 0.01 0.01 -0.20 -0.04 1.46 1.24 2kd0A2 LYS 68 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 2kd0A2 LYS 68 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.62 2kd0A2 LYS 68 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2kd0A2 LYS 68 HE2 0.05 0.02 0.01 -0.04 2.99 3.02 2kd0A2 LYS 68 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 2kd0A2 GLN 69 H -0.00 0.05 -0.26 -0.55 8.47 7.71 2kd0A2 GLN 69 HA 0.01 0.11 0.49 -0.75 4.36 4.21 2kd0A2 GLN 69 HB2 -0.00 0.00 0.13 -0.04 2.15 2.24 2kd0A2 GLN 69 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2kd0A2 GLN 69 HG2 -0.00 0.06 0.05 -0.04 2.40 2.47 2kd0A2 GLN 69 HG3 -0.00 -0.04 0.08 -0.04 2.39 2.39 2kd0A2 GLN 69 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 2kd0A2 GLN 69 HE22 -0.01 0.04 0.06 -0.04 7.69 7.74 2kd0A2 SER 70 H 0.00 0.40 -0.36 -0.55 8.46 7.95 2kd0A2 SER 70 HA 0.04 0.08 0.45 -0.75 4.49 4.29 2kd0A2 SER 70 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.97 2kd0A2 SER 70 HB3 0.04 -0.04 0.10 -0.04 3.93 3.98 2kd0A2 ASP 71 H 0.02 0.24 -0.81 -0.55 8.40 7.30 2kd0A2 ASP 71 HA 0.03 0.06 0.22 -0.75 4.63 4.19 2kd0A2 ASP 71 HB2 0.11 0.18 -0.05 -0.04 2.71 2.90 2kd0A2 ASP 71 HB3 0.07 -0.09 0.15 -0.04 2.70 2.79 2kd0A2 VAL 72 H -0.03 0.42 -0.38 -0.55 8.24 7.70 2kd0A2 VAL 72 HA -0.19 -0.02 0.45 -0.75 4.13 3.61 2kd0A2 VAL 72 HB -0.10 -0.08 0.11 -0.04 2.12 2.01 2kd0A2 VAL 72 HG13 -0.22 0.01 -0.13 -0.04 0.97 0.58 2kd0A2 VAL 72 HG23 -0.23 -0.01 -0.08 -0.04 0.95 0.59 2kd0A2 GLY 73 H -0.06 0.09 0.18 -0.55 8.43 8.09 2kd0A2 GLY 73 HA2 -0.02 0.20 0.50 -0.51 4.01 4.18 2kd0A2 GLY 73 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 2kd0A2 SER 74 H -0.01 0.18 0.10 -0.55 8.46 8.19 2kd0A2 SER 74 HA -0.03 0.02 0.40 -0.75 4.49 4.12 2kd0A2 SER 74 HB2 -0.01 0.01 0.28 -0.04 3.95 4.19 2kd0A2 SER 74 HB3 -0.01 0.03 0.13 -0.04 3.93 4.04 2kd0A2 GLY 75 H -0.03 0.03 -0.89 -0.55 8.43 6.99 2kd0A2 GLY 75 HA2 -0.01 0.23 0.40 -0.51 4.01 4.11 2kd0A2 GLY 75 HA3 0.00 -0.00 0.33 -0.51 4.01 3.83 2kd0A2 ALA 76 H -0.07 0.32 0.08 -0.55 8.40 8.19 2kd0A2 ALA 76 HA 0.01 0.10 0.62 -0.75 4.34 4.31 2kd0A2 ALA 76 HB3 -0.44 -0.02 0.06 -0.04 1.41 0.97 2kd0A2 LYS 77 H 0.14 0.16 0.18 -0.55 8.42 8.34 2kd0A2 LYS 77 HA 0.02 0.30 0.82 -0.75 4.32 4.70 2kd0A2 LYS 77 HB2 0.12 -0.06 0.24 -0.04 1.87 2.12 2kd0A2 LYS 77 HB3 0.06 0.03 0.07 -0.04 1.79 1.91 2kd0A2 LYS 77 HG2 0.03 0.02 -0.06 -0.04 1.46 1.41 2kd0A2 LYS 77 HG3 0.06 0.06 0.08 -0.04 1.46 1.62 2kd0A2 LYS 77 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 2kd0A2 LYS 77 HD3 0.05 -0.04 0.05 -0.04 1.68 1.71 2kd0A2 LYS 77 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 2kd0A2 LYS 77 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2kd0A2 LEU 78 H -0.02 0.51 0.25 -0.55 8.37 8.57 2kd0A2 LEU 78 HA 0.15 0.07 0.49 -0.75 4.35 4.31 2kd0A2 LEU 78 HB2 -0.04 -0.07 -0.01 -0.04 1.64 1.48 2kd0A2 LEU 78 HB3 -0.02 -0.02 -0.11 -0.04 1.64 1.45 2kd0A2 LEU 78 HG -0.16 0.13 -0.13 -0.04 1.64 1.44 2kd0A2 LEU 78 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.64 2kd0A2 LEU 78 HD23 -0.38 -0.01 -0.21 -0.04 0.89 0.25 2kd0A2 MET 79 H 0.09 0.54 0.30 -0.55 8.47 8.85 2kd0A2 MET 79 HA 0.02 0.10 1.03 -0.75 4.52 4.92 2kd0A2 MET 79 HB2 0.04 0.00 0.11 -0.04 2.15 2.26 2kd0A2 MET 79 HB3 0.03 0.12 0.32 -0.04 2.03 2.46 2kd0A2 MET 79 HG2 0.00 -0.03 -0.23 -0.04 2.63 2.34 2kd0A2 MET 79 HG3 0.01 0.01 0.00 -0.04 2.56 2.54 2kd0A2 MET 79 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 2kd0A2 LEU 80 H -0.03 0.42 0.15 -0.55 8.37 8.36 2kd0A2 LEU 80 HA -0.10 0.24 0.72 -0.75 4.35 4.46 2kd0A2 LEU 80 HB2 -0.20 -0.08 -0.19 -0.04 1.64 1.12 2kd0A2 LEU 80 HB3 -0.27 0.08 0.08 -0.04 1.64 1.49 2kd0A2 LEU 80 HG -0.49 0.01 -0.29 -0.04 1.64 0.83 2kd0A2 LEU 80 HD13 -0.20 0.00 -0.41 -0.04 0.93 0.28 2kd0A2 LEU 80 HD23 -1.16 -0.00 -0.15 -0.04 0.89 -0.47 2kd0A2 MET 81 H -0.06 0.66 0.26 -0.55 8.47 8.79 2kd0A2 MET 81 HA -0.02 0.04 0.63 -0.75 4.52 4.42 2kd0A2 MET 81 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 2kd0A2 MET 81 HB3 -0.02 0.02 0.28 -0.04 2.03 2.27 2kd0A2 MET 81 HG2 -0.01 0.02 -0.05 -0.04 2.63 2.55 2kd0A2 MET 81 HG3 -0.00 -0.02 0.01 -0.04 2.56 2.51 2kd0A2 MET 81 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2kd0A2 ALA 82 H -0.01 0.37 0.29 -0.55 8.40 8.50 2kd0A2 ALA 82 HA 0.01 0.21 0.82 -0.75 4.34 4.62 2kd0A2 ALA 82 HB3 -0.05 -0.01 -0.19 -0.04 1.41 1.11 2kd0A2 SER 83 H 0.05 0.17 0.13 -0.55 8.46 8.26 2kd0A2 SER 83 HA 0.06 0.12 0.77 -0.75 4.49 4.69 2kd0A2 SER 83 HB2 0.03 -0.10 0.07 -0.04 3.95 3.92 2kd0A2 SER 83 HB3 0.03 -0.00 0.04 -0.04 3.93 3.96 2kd0A2 GLN 84 H 0.05 0.12 0.16 -0.55 8.47 8.25 2kd0A2 GLN 84 HA 0.03 0.12 0.31 -0.75 4.36 4.07 2kd0A2 GLN 84 HB2 0.01 0.04 0.13 -0.04 2.15 2.29 2kd0A2 GLN 84 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 2kd0A2 GLN 84 HG2 -0.01 -0.00 -0.06 -0.04 2.40 2.28 2kd0A2 GLN 84 HG3 -0.03 0.05 0.08 -0.04 2.39 2.44 2kd0A2 GLN 84 HE21 -0.03 0.05 0.03 -0.04 6.97 6.98 2kd0A2 GLN 84 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 2kd0A2 GLY 85 H 0.03 -0.02 -0.41 -0.55 8.43 7.48 2kd0A2 GLY 85 HA2 0.02 0.26 0.43 -0.51 4.01 4.21 2kd0A2 GLY 85 HA3 0.01 0.04 0.13 -0.51 4.01 3.67