============================================================================= 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 -20.807 -5.920 -9.734 -99.200 -91.000 HIS 4 0.900 -16.912 -1.959 -4.826 -99.200 -91.000 HIS 5 0.900 -15.308 -10.400 -5.030 -99.200 -91.000 HIS 6 0.900 -9.145 -6.657 -2.321 -99.200 -91.000 HIS 7 0.900 -8.395 -9.577 -8.800 -99.200 -91.000 HIS 8 0.900 -6.332 -13.301 -1.852 -99.200 -91.000 HIS 10 0.900 1.196 -11.383 -10.382 -99.200 -91.000 PHE 19 1.000 7.843 15.128 -2.016 -99.200 -91.000 PHE 56 1.000 -3.382 4.151 4.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kd0A19 MET 1 HA 0.02 -0.08 0.22 -0.75 4.52 3.93 2kd0A19 MET 1 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 2kd0A19 MET 1 HB3 0.03 -0.01 -0.07 -0.04 2.03 1.94 2kd0A19 MET 1 HG2 0.02 0.00 0.03 -0.04 2.63 2.64 2kd0A19 MET 1 HG3 0.01 0.00 0.03 -0.04 2.56 2.57 2kd0A19 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 2kd0A19 GLY 2 H 0.04 0.20 0.14 -0.55 8.43 8.27 2kd0A19 GLY 2 HA2 0.07 0.14 0.60 -0.51 4.01 4.31 2kd0A19 GLY 2 HA3 0.07 0.07 0.25 -0.51 4.01 3.89 2kd0A19 HIS 3 H 0.17 0.20 0.07 -0.55 8.41 8.31 2kd0A19 HIS 3 HA 0.08 0.15 0.41 -0.75 4.63 4.52 2kd0A19 HIS 3 HB2 0.05 0.02 0.12 -0.04 3.26 3.41 2kd0A19 HIS 3 HB3 0.07 -0.00 0.21 -0.04 3.20 3.44 2kd0A19 HIS 3 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 2kd0A19 HIS 3 HE1 0.03 0.00 0.03 -0.04 7.75 7.76 2kd0A19 HIS 4 H 0.08 0.54 -0.43 -0.55 8.41 8.06 2kd0A19 HIS 4 HA -0.01 0.04 0.29 -0.75 4.63 4.20 2kd0A19 HIS 4 HB2 -0.15 -0.02 -0.18 -0.04 3.26 2.86 2kd0A19 HIS 4 HB3 -0.12 0.17 -0.14 -0.04 3.20 3.07 2kd0A19 HIS 4 HD2 -0.01 -0.03 -0.18 -0.04 6.97 6.70 2kd0A19 HIS 4 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 2kd0A19 HIS 5 H 0.28 0.36 -0.59 -0.55 8.41 7.92 2kd0A19 HIS 5 HA 0.18 -0.03 0.27 -0.75 4.63 4.29 2kd0A19 HIS 5 HB2 0.18 0.05 0.11 -0.04 3.26 3.56 2kd0A19 HIS 5 HB3 0.14 -0.06 0.01 -0.04 3.20 3.25 2kd0A19 HIS 5 HD2 0.11 -0.02 0.03 -0.04 6.97 7.04 2kd0A19 HIS 5 HE1 0.13 -0.04 0.03 -0.04 7.75 7.82 2kd0A19 HIS 6 H -0.13 0.07 0.20 -0.55 8.41 8.00 2kd0A19 HIS 6 HA -0.08 0.05 0.50 -0.75 4.63 4.35 2kd0A19 HIS 6 HB2 -0.14 0.04 0.15 -0.04 3.26 3.27 2kd0A19 HIS 6 HB3 -0.16 -0.04 0.11 -0.04 3.20 3.06 2kd0A19 HIS 6 HD2 -0.11 -0.08 -0.37 -0.04 6.97 6.36 2kd0A19 HIS 6 HE1 -0.13 -0.01 -0.03 -0.04 7.75 7.53 2kd0A19 HIS 7 H -0.49 0.19 0.19 -0.55 8.41 7.76 2kd0A19 HIS 7 HA 0.21 0.13 0.71 -0.75 4.63 4.93 2kd0A19 HIS 7 HB2 0.10 -0.02 0.09 -0.04 3.26 3.39 2kd0A19 HIS 7 HB3 0.14 0.07 -0.14 -0.04 3.20 3.22 2kd0A19 HIS 7 HD2 -0.00 0.11 -0.05 -0.04 6.97 6.99 2kd0A19 HIS 7 HE1 -0.06 -0.09 -0.07 -0.04 7.75 7.48 2kd0A19 HIS 8 H 0.43 0.11 0.12 -0.55 8.41 8.53 2kd0A19 HIS 8 HA 0.01 0.08 0.55 -0.75 4.63 4.51 2kd0A19 HIS 8 HB2 0.09 -0.01 0.11 -0.04 3.26 3.42 2kd0A19 HIS 8 HB3 0.07 0.02 0.03 -0.04 3.20 3.27 2kd0A19 HIS 8 HD2 0.13 -0.03 0.02 -0.04 6.97 7.05 2kd0A19 HIS 8 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 2kd0A19 SER 9 H 0.01 0.26 0.25 -0.55 8.46 8.43 2kd0A19 SER 9 HA 0.08 0.08 0.43 -0.75 4.49 4.33 2kd0A19 SER 9 HB2 0.12 0.23 -0.08 -0.04 3.95 4.18 2kd0A19 SER 9 HB3 -0.15 0.06 -0.09 -0.04 3.93 3.71 2kd0A19 HIS 10 H -0.28 0.17 0.15 -0.55 8.41 7.90 2kd0A19 HIS 10 HA 0.00 0.20 0.89 -0.75 4.63 4.97 2kd0A19 HIS 10 HB2 0.01 -0.00 0.16 -0.04 3.26 3.39 2kd0A19 HIS 10 HB3 0.02 0.01 0.02 -0.04 3.20 3.21 2kd0A19 HIS 10 HD2 0.01 -0.01 -0.15 -0.04 6.97 6.77 2kd0A19 HIS 10 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 2kd0A19 SER 11 H -0.19 -0.03 -0.07 -0.55 8.46 7.63 2kd0A19 SER 11 HA -0.11 0.03 0.31 -0.75 4.49 3.97 2kd0A19 SER 11 HB2 -0.10 0.01 -0.07 -0.04 3.95 3.76 2kd0A19 SER 11 HB3 -0.07 0.08 0.02 -0.04 3.93 3.92 2kd0A19 THR 12 H -0.02 0.09 0.11 -0.55 8.28 7.91 2kd0A19 THR 12 HA -0.01 0.18 0.60 -0.75 4.39 4.41 2kd0A19 THR 12 HB -0.00 0.05 -0.41 -0.04 4.32 3.92 2kd0A19 THR 12 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 2kd0A19 ILE 13 H -0.03 0.57 0.31 -0.55 8.25 8.55 2kd0A19 ILE 13 HA -0.03 0.12 0.70 -0.75 4.18 4.21 2kd0A19 ILE 13 HB -0.04 -0.05 -0.22 -0.04 1.89 1.53 2kd0A19 ILE 13 HG12 -0.04 0.09 0.13 -0.04 1.49 1.63 2kd0A19 ILE 13 HG13 -0.04 -0.05 -0.17 -0.04 1.21 0.91 2kd0A19 ILE 13 HG23 -0.07 0.03 -0.13 -0.04 0.93 0.72 2kd0A19 ILE 13 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.59 2kd0A19 LYS 14 H -0.02 0.11 0.13 -0.55 8.42 8.08 2kd0A19 LYS 14 HA -0.01 0.25 0.63 -0.75 4.32 4.44 2kd0A19 LYS 14 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.90 2kd0A19 LYS 14 HB3 -0.00 0.05 -0.12 -0.04 1.79 1.68 2kd0A19 LYS 14 HG2 -0.01 0.00 -0.19 -0.04 1.46 1.22 2kd0A19 LYS 14 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.35 2kd0A19 LYS 14 HD2 0.00 0.03 -0.10 -0.04 1.69 1.57 2kd0A19 LYS 14 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.59 2kd0A19 LYS 14 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2kd0A19 LYS 14 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2kd0A19 LEU 15 H -0.01 0.77 0.34 -0.55 8.37 8.92 2kd0A19 LEU 15 HA -0.01 0.16 0.81 -0.75 4.35 4.54 2kd0A19 LEU 15 HB2 -0.02 -0.01 0.15 -0.04 1.64 1.72 2kd0A19 LEU 15 HB3 -0.02 0.00 -0.03 -0.04 1.64 1.55 2kd0A19 LEU 15 HG -0.06 0.07 -0.13 -0.04 1.64 1.48 2kd0A19 LEU 15 HD13 -0.03 -0.05 -0.17 -0.04 0.93 0.63 2kd0A19 LEU 15 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.66 2kd0A19 THR 16 H 0.01 0.68 0.13 -0.55 8.28 8.56 2kd0A19 THR 16 HA 0.02 0.23 0.86 -0.75 4.39 4.75 2kd0A19 THR 16 HB 0.03 -0.02 0.06 -0.04 4.32 4.34 2kd0A19 THR 16 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 2kd0A19 VAL 17 H 0.02 0.61 0.16 -0.55 8.24 8.48 2kd0A19 VAL 17 HA -0.00 0.11 0.81 -0.75 4.13 4.30 2kd0A19 VAL 17 HB -0.02 -0.03 -0.04 -0.04 2.12 1.99 2kd0A19 VAL 17 HG13 0.02 0.07 -0.02 -0.04 0.97 1.00 2kd0A19 VAL 17 HG23 -0.10 -0.02 -0.26 -0.04 0.95 0.52 2kd0A19 LYS 18 H -0.04 0.24 0.18 -0.55 8.42 8.25 2kd0A19 LYS 18 HA 0.04 0.27 0.96 -0.75 4.32 4.85 2kd0A19 LYS 18 HB2 0.00 0.22 0.22 -0.04 1.87 2.28 2kd0A19 LYS 18 HB3 -0.01 -0.14 0.23 -0.04 1.79 1.83 2kd0A19 LYS 18 HG2 0.03 0.11 0.01 -0.04 1.46 1.58 2kd0A19 LYS 18 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.37 2kd0A19 LYS 18 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 2kd0A19 LYS 18 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 2kd0A19 LYS 18 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2kd0A19 LYS 18 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2kd0A19 PHE 19 H 0.19 0.48 0.31 -0.55 8.34 8.77 2kd0A19 PHE 19 HA 0.01 0.23 0.89 -0.75 4.62 4.99 2kd0A19 PHE 19 HB2 0.00 0.01 0.07 -0.04 3.15 3.19 2kd0A19 PHE 19 HB3 0.00 0.06 0.01 -0.04 3.06 3.09 2kd0A19 PHE 19 HD2 0.00 0.05 0.00 -0.04 7.28 7.30 2kd0A19 PHE 19 HE2 0.00 -0.10 -0.14 -0.04 7.38 7.10 2kd0A19 PHE 19 HZ 0.00 -0.07 -0.17 -0.04 7.32 7.04 2kd0A19 GLY 20 H 0.25 0.25 0.15 -0.55 8.43 8.53 2kd0A19 GLY 20 HA2 0.06 0.02 0.42 -0.51 4.01 4.01 2kd0A19 GLY 20 HA3 0.09 0.05 0.40 -0.51 4.01 4.04 2kd0A19 GLY 21 H 0.06 0.33 0.40 -0.55 8.43 8.67 2kd0A19 GLY 21 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 2kd0A19 GLY 21 HA3 0.03 0.13 0.64 -0.51 4.01 4.29 2kd0A19 LYS 22 H 0.11 0.47 -0.26 -0.55 8.42 8.18 2kd0A19 LYS 22 HA 0.04 0.17 0.89 -0.75 4.32 4.66 2kd0A19 LYS 22 HB2 0.15 -0.11 -0.07 -0.04 1.87 1.80 2kd0A19 LYS 22 HB3 0.03 0.05 -0.04 -0.04 1.79 1.79 2kd0A19 LYS 22 HG2 0.04 0.02 -0.56 -0.04 1.46 0.92 2kd0A19 LYS 22 HG3 -0.06 0.00 -0.14 -0.04 1.46 1.22 2kd0A19 LYS 22 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 2kd0A19 LYS 22 HD3 0.01 0.26 -0.19 -0.04 1.68 1.72 2kd0A19 LYS 22 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2kd0A19 LYS 22 HE3 0.00 0.05 -0.12 -0.04 2.99 2.88 2kd0A19 SER 23 H 0.05 0.19 0.13 -0.55 8.46 8.28 2kd0A19 SER 23 HA 0.07 0.24 0.98 -0.75 4.49 5.03 2kd0A19 SER 23 HB2 0.03 0.01 -0.06 -0.04 3.95 3.89 2kd0A19 SER 23 HB3 0.03 -0.00 -0.03 -0.04 3.93 3.89 2kd0A19 ILE 24 H 0.07 0.77 0.24 -0.55 8.25 8.79 2kd0A19 ILE 24 HA 0.06 0.23 0.92 -0.75 4.18 4.63 2kd0A19 ILE 24 HB 0.10 -0.08 0.12 -0.04 1.89 1.99 2kd0A19 ILE 24 HG12 0.25 -0.03 -0.29 -0.04 1.49 1.38 2kd0A19 ILE 24 HG13 0.35 -0.04 -0.13 -0.04 1.21 1.36 2kd0A19 ILE 24 HG23 0.08 -0.00 -0.17 -0.04 0.93 0.80 2kd0A19 ILE 24 HD13 0.06 0.06 -0.20 -0.04 0.88 0.77 2kd0A19 PRO 25 HA 0.02 0.35 0.79 -0.51 4.44 5.09 2kd0A19 PRO 25 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 2kd0A19 PRO 25 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 2kd0A19 PRO 25 HG2 0.01 0.01 0.15 -0.04 2.03 2.16 2kd0A19 PRO 25 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2kd0A19 PRO 25 HD2 0.03 0.09 0.21 -0.04 3.68 3.96 2kd0A19 PRO 25 HD3 0.03 0.27 0.08 -0.04 3.65 3.99 2kd0A19 LEU 26 H 0.01 0.68 0.32 -0.55 8.37 8.84 2kd0A19 LEU 26 HA 0.01 0.17 0.92 -0.75 4.35 4.70 2kd0A19 LEU 26 HB2 0.00 -0.04 0.09 -0.04 1.64 1.65 2kd0A19 LEU 26 HB3 0.01 0.00 -0.10 -0.04 1.64 1.50 2kd0A19 LEU 26 HG 0.03 0.01 -0.40 -0.04 1.64 1.24 2kd0A19 LEU 26 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 2kd0A19 LEU 26 HD23 0.02 0.07 -0.13 -0.04 0.89 0.81 2kd0A19 SER 27 H 0.00 0.21 0.06 -0.55 8.46 8.19 2kd0A19 SER 27 HA -0.01 0.35 0.70 -0.75 4.49 4.78 2kd0A19 SER 27 HB2 -0.00 0.03 -0.17 -0.04 3.95 3.76 2kd0A19 SER 27 HB3 -0.00 -0.02 -0.09 -0.04 3.93 3.77 2kd0A19 VAL 28 H -0.01 0.61 0.25 -0.55 8.24 8.53 2kd0A19 VAL 28 HA -0.00 0.18 0.84 -0.75 4.13 4.40 2kd0A19 VAL 28 HB -0.01 -0.08 0.07 -0.04 2.12 2.06 2kd0A19 VAL 28 HG13 -0.00 -0.00 -0.29 -0.04 0.97 0.63 2kd0A19 VAL 28 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.73 2kd0A19 SER 29 H -0.00 0.13 0.14 -0.55 8.46 8.18 2kd0A19 SER 29 HA 0.00 0.29 0.71 -0.75 4.49 4.73 2kd0A19 SER 29 HB2 0.01 -0.06 0.16 -0.04 3.95 4.02 2kd0A19 SER 29 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 2kd0A19 PRO 30 HA -0.04 0.08 0.34 -0.51 4.44 4.30 2kd0A19 PRO 30 HB2 -0.03 -0.05 0.02 -0.04 2.28 2.17 2kd0A19 PRO 30 HB3 -0.05 0.15 0.08 -0.04 2.02 2.17 2kd0A19 PRO 30 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.04 2kd0A19 PRO 30 HG3 -0.04 0.10 0.05 -0.04 2.03 2.11 2kd0A19 PRO 30 HD2 0.00 0.19 0.22 -0.04 3.68 4.04 2kd0A19 PRO 30 HD3 -0.03 0.18 0.33 -0.04 3.65 4.10 2kd0A19 ASP 31 H 0.00 0.13 -0.38 -0.55 8.40 7.61 2kd0A19 ASP 31 HA -0.00 0.04 0.50 -0.75 4.63 4.41 2kd0A19 ASP 31 HB2 0.01 0.01 -0.00 -0.04 2.71 2.68 2kd0A19 ASP 31 HB3 0.01 0.02 0.08 -0.04 2.70 2.76 2kd0A19 CYS 32 H -0.01 0.36 -0.30 -0.55 8.50 8.01 2kd0A19 CYS 32 HA -0.01 0.07 0.50 -0.75 4.58 4.39 2kd0A19 CYS 32 HB2 -0.01 0.11 0.05 -0.04 2.97 3.08 2kd0A19 CYS 32 HB3 -0.01 -0.05 0.08 -0.04 2.97 2.95 2kd0A19 THR 33 H -0.01 0.08 0.19 -0.55 8.28 7.99 2kd0A19 THR 33 HA -0.02 0.23 0.74 -0.75 4.39 4.59 2kd0A19 THR 33 HB -0.01 0.23 0.12 -0.04 4.32 4.62 2kd0A19 THR 33 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.05 2kd0A19 VAL 34 H -0.02 0.72 0.27 -0.55 8.24 8.66 2kd0A19 VAL 34 HA -0.03 0.05 0.39 -0.75 4.13 3.79 2kd0A19 VAL 34 HB -0.03 -0.02 0.01 -0.04 2.12 2.05 2kd0A19 VAL 34 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 2kd0A19 VAL 34 HG23 -0.02 0.05 -0.24 -0.04 0.95 0.71 2kd0A19 LYS 35 H -0.01 0.23 -0.21 -0.55 8.42 7.87 2kd0A19 LYS 35 HA -0.01 0.16 0.69 -0.75 4.32 4.40 2kd0A19 LYS 35 HB2 -0.01 0.03 0.19 -0.04 1.87 2.04 2kd0A19 LYS 35 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 2kd0A19 LYS 35 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 2kd0A19 LYS 35 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 2kd0A19 LYS 35 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 2kd0A19 LYS 35 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.60 2kd0A19 LYS 35 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2kd0A19 LYS 35 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2kd0A19 ASP 36 H -0.01 0.09 -0.12 -0.55 8.40 7.82 2kd0A19 ASP 36 HA -0.00 0.09 0.50 -0.75 4.63 4.46 2kd0A19 ASP 36 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.80 2kd0A19 ASP 36 HB3 -0.01 0.15 0.16 -0.04 2.70 2.96 2kd0A19 LEU 37 H -0.01 0.46 -0.24 -0.55 8.37 8.03 2kd0A19 LEU 37 HA -0.00 0.04 0.35 -0.75 4.35 3.98 2kd0A19 LEU 37 HB2 -0.02 0.21 0.04 -0.04 1.64 1.83 2kd0A19 LEU 37 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 2kd0A19 LEU 37 HG -0.02 0.11 -0.09 -0.04 1.64 1.59 2kd0A19 LEU 37 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2kd0A19 LEU 37 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2kd0A19 LYS 38 H -0.00 0.27 -0.49 -0.55 8.42 7.65 2kd0A19 LYS 38 HA 0.01 0.00 0.38 -0.75 4.32 3.96 2kd0A19 LYS 38 HB2 0.00 0.27 0.20 -0.04 1.87 2.29 2kd0A19 LYS 38 HB3 0.01 -0.10 0.07 -0.04 1.79 1.72 2kd0A19 LYS 38 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.40 2kd0A19 LYS 38 HG3 -0.01 0.19 0.23 -0.04 1.46 1.83 2kd0A19 LYS 38 HD2 -0.00 -0.10 0.11 -0.04 1.69 1.65 2kd0A19 LYS 38 HD3 -0.00 0.04 0.18 -0.04 1.68 1.86 2kd0A19 LYS 38 HE2 -0.01 0.03 0.09 -0.04 2.99 3.06 2kd0A19 LYS 38 HE3 -0.01 -0.15 0.02 -0.04 2.99 2.81 2kd0A19 SER 39 H 0.00 0.36 -0.23 -0.55 8.46 8.05 2kd0A19 SER 39 HA 0.01 0.03 0.46 -0.75 4.49 4.23 2kd0A19 SER 39 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 2kd0A19 SER 39 HB3 0.00 0.14 0.12 -0.04 3.93 4.15 2kd0A19 GLN 40 H 0.01 0.26 -0.44 -0.55 8.47 7.75 2kd0A19 GLN 40 HA 0.01 0.13 0.69 -0.75 4.36 4.43 2kd0A19 GLN 40 HB2 0.01 0.05 0.08 -0.04 2.15 2.25 2kd0A19 GLN 40 HB3 0.01 -0.03 0.00 -0.04 2.02 1.97 2kd0A19 GLN 40 HG2 0.00 0.00 -0.06 -0.04 2.40 2.30 2kd0A19 GLN 40 HG3 0.00 0.15 -0.07 -0.04 2.39 2.44 2kd0A19 GLN 40 HE21 0.00 -0.06 -0.04 -0.04 6.97 6.83 2kd0A19 GLN 40 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 2kd0A19 LEU 41 H 0.02 0.61 0.03 -0.55 8.37 8.48 2kd0A19 LEU 41 HA 0.05 0.02 0.47 -0.75 4.35 4.13 2kd0A19 LEU 41 HB2 0.03 0.08 0.11 -0.04 1.64 1.82 2kd0A19 LEU 41 HB3 0.08 -0.08 -0.08 -0.04 1.64 1.51 2kd0A19 LEU 41 HG 0.02 0.07 -0.06 -0.04 1.64 1.63 2kd0A19 LEU 41 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 2kd0A19 LEU 41 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 2kd0A19 GLN 42 H 0.03 0.48 -0.14 -0.55 8.47 8.30 2kd0A19 GLN 42 HA 0.04 0.03 0.28 -0.75 4.36 3.96 2kd0A19 GLN 42 HB2 0.02 0.04 0.16 -0.04 2.15 2.33 2kd0A19 GLN 42 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2kd0A19 GLN 42 HG2 0.02 -0.02 -0.28 -0.04 2.40 2.07 2kd0A19 GLN 42 HG3 0.02 0.03 -0.15 -0.04 2.39 2.25 2kd0A19 GLN 42 HE21 0.02 0.01 -0.12 -0.04 6.97 6.83 2kd0A19 GLN 42 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.59 2kd0A19 PRO 43 HA 0.01 0.04 0.35 -0.51 4.44 4.34 2kd0A19 PRO 43 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 2kd0A19 PRO 43 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2kd0A19 PRO 43 HG2 0.01 0.17 -0.05 -0.04 2.03 2.12 2kd0A19 PRO 43 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2kd0A19 PRO 43 HD2 0.02 -0.04 -0.73 -0.04 3.68 2.89 2kd0A19 PRO 43 HD3 0.01 0.12 0.02 -0.04 3.65 3.76 2kd0A19 ILE 44 H 0.02 0.27 -0.67 -0.55 8.25 7.32 2kd0A19 ILE 44 HA 0.01 0.16 0.81 -0.75 4.18 4.40 2kd0A19 ILE 44 HB 0.03 -0.01 0.18 -0.04 1.89 2.06 2kd0A19 ILE 44 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.36 2kd0A19 ILE 44 HG13 0.02 0.08 -0.08 -0.04 1.21 1.18 2kd0A19 ILE 44 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2kd0A19 ILE 44 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 2kd0A19 THR 45 H 0.05 0.64 0.22 -0.55 8.28 8.64 2kd0A19 THR 45 HA -0.05 0.18 0.60 -0.75 4.39 4.37 2kd0A19 THR 45 HB -0.01 -0.04 0.07 -0.04 4.32 4.29 2kd0A19 THR 45 HG23 0.16 -0.00 -0.06 -0.04 1.22 1.28 2kd0A19 ASN 46 H 0.02 0.27 -0.34 -0.55 8.53 7.92 2kd0A19 ASN 46 HA 0.01 0.18 0.26 -0.75 4.76 4.45 2kd0A19 ASN 46 HB2 -0.05 0.18 -0.17 -0.04 2.88 2.79 2kd0A19 ASN 46 HB3 -0.01 -0.09 0.15 -0.04 2.79 2.79 2kd0A19 ASN 46 HD21 -0.05 -0.06 -0.45 -0.04 7.03 6.43 2kd0A19 ASN 46 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.58 2kd0A19 VAL 47 H 0.08 0.08 -0.41 -0.55 8.24 7.44 2kd0A19 VAL 47 HA 0.09 0.10 0.67 -0.75 4.13 4.23 2kd0A19 VAL 47 HB 0.35 0.07 -0.19 -0.04 2.12 2.30 2kd0A19 VAL 47 HG13 0.14 -0.00 -0.29 -0.04 0.97 0.78 2kd0A19 VAL 47 HG23 0.12 0.02 -0.21 -0.04 0.95 0.83 2kd0A19 LEU 48 H 0.05 0.11 0.08 -0.55 8.37 8.06 2kd0A19 LEU 48 HA 0.03 0.22 0.53 -0.75 4.35 4.37 2kd0A19 LEU 48 HB2 0.03 -0.08 0.12 -0.04 1.64 1.66 2kd0A19 LEU 48 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 2kd0A19 LEU 48 HG 0.03 0.04 0.03 -0.04 1.64 1.70 2kd0A19 LEU 48 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 2kd0A19 LEU 48 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 2kd0A19 PRO 49 HA 0.01 0.09 0.34 -0.51 4.44 4.37 2kd0A19 PRO 49 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 2kd0A19 PRO 49 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 2kd0A19 PRO 49 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 2kd0A19 PRO 49 HG3 0.01 0.10 0.06 -0.04 2.03 2.15 2kd0A19 PRO 49 HD2 0.02 0.07 0.23 -0.04 3.68 3.95 2kd0A19 PRO 49 HD3 0.02 0.27 0.20 -0.04 3.65 4.10 2kd0A19 ARG 50 H 0.01 0.10 -0.17 -0.55 8.46 7.85 2kd0A19 ARG 50 HA 0.00 0.12 0.44 -0.75 4.34 4.14 2kd0A19 ARG 50 HB2 0.01 0.00 0.07 -0.04 1.90 1.93 2kd0A19 ARG 50 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 2kd0A19 ARG 50 HG2 0.01 0.03 -0.22 -0.04 1.67 1.45 2kd0A19 ARG 50 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 2kd0A19 ARG 50 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2kd0A19 ARG 50 HD3 0.00 0.01 -0.03 -0.04 3.22 3.17 2kd0A19 GLY 51 H 0.01 0.02 -0.34 -0.55 8.43 7.58 2kd0A19 GLY 51 HA2 0.01 0.12 0.52 -0.51 4.01 4.15 2kd0A19 GLY 51 HA3 0.02 -0.08 0.26 -0.51 4.01 3.71 2kd0A19 GLN 52 H 0.01 0.21 -0.45 -0.55 8.47 7.69 2kd0A19 GLN 52 HA -0.03 -0.04 0.30 -0.75 4.36 3.83 2kd0A19 GLN 52 HB2 -0.00 0.15 0.16 -0.04 2.15 2.42 2kd0A19 GLN 52 HB3 -0.02 -0.08 -0.07 -0.04 2.02 1.81 2kd0A19 GLN 52 HG2 -0.01 -0.05 -0.20 -0.04 2.40 2.10 2kd0A19 GLN 52 HG3 0.03 0.15 -0.38 -0.04 2.39 2.15 2kd0A19 GLN 52 HE21 0.02 -0.12 -0.87 -0.04 6.97 5.97 2kd0A19 GLN 52 HE22 0.02 0.25 0.02 -0.04 7.69 7.94 2kd0A19 LYS 53 H -0.04 0.28 0.07 -0.55 8.42 8.17 2kd0A19 LYS 53 HA -0.02 0.18 0.89 -0.75 4.32 4.61 2kd0A19 LYS 53 HB2 -0.03 -0.02 0.28 -0.04 1.87 2.07 2kd0A19 LYS 53 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.74 2kd0A19 LYS 53 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2kd0A19 LYS 53 HG3 -0.01 0.18 -0.17 -0.04 1.46 1.42 2kd0A19 LYS 53 HD2 -0.01 0.09 0.11 -0.04 1.69 1.83 2kd0A19 LYS 53 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.59 2kd0A19 LYS 53 HE2 -0.00 0.06 0.03 -0.04 2.99 3.03 2kd0A19 LYS 53 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.91 2kd0A19 LEU 54 H -0.03 0.25 -0.02 -0.55 8.37 8.03 2kd0A19 LEU 54 HA -0.05 0.16 0.69 -0.75 4.35 4.40 2kd0A19 LEU 54 HB2 -0.02 0.00 0.11 -0.04 1.64 1.70 2kd0A19 LEU 54 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.51 2kd0A19 LEU 54 HG -0.04 0.03 -0.14 -0.04 1.64 1.45 2kd0A19 LEU 54 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2kd0A19 LEU 54 HD23 -0.07 0.00 -0.17 -0.04 0.89 0.62 2kd0A19 ILE 55 H -0.01 0.58 0.34 -0.55 8.25 8.61 2kd0A19 ILE 55 HA 0.04 0.14 0.77 -0.75 4.18 4.37 2kd0A19 ILE 55 HB -0.00 -0.01 0.13 -0.04 1.89 1.97 2kd0A19 ILE 55 HG12 -0.00 -0.01 -0.36 -0.04 1.49 1.07 2kd0A19 ILE 55 HG13 -0.02 0.20 -0.40 -0.04 1.21 0.95 2kd0A19 ILE 55 HG23 -0.00 -0.05 -0.49 -0.04 0.93 0.34 2kd0A19 ILE 55 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.74 2kd0A19 PHE 56 H 0.14 0.79 0.22 -0.55 8.34 8.93 2kd0A19 PHE 56 HA -0.02 0.14 1.00 -0.75 4.62 4.99 2kd0A19 PHE 56 HB2 -0.02 -0.06 -0.01 -0.04 3.15 3.02 2kd0A19 PHE 56 HB3 -0.02 0.09 0.17 -0.04 3.06 3.26 2kd0A19 PHE 56 HD2 -0.02 0.05 0.02 -0.04 7.28 7.29 2kd0A19 PHE 56 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 2kd0A19 PHE 56 HZ -0.02 0.00 -0.04 -0.04 7.32 7.22 2kd0A19 LYS 57 H -0.25 0.28 0.20 -0.55 8.42 8.09 2kd0A19 LYS 57 HA -0.26 0.06 0.33 -0.75 4.32 3.69 2kd0A19 LYS 57 HB2 -0.34 0.20 0.08 -0.04 1.87 1.77 2kd0A19 LYS 57 HB3 -0.27 0.00 0.21 -0.04 1.79 1.69 2kd0A19 LYS 57 HG2 -1.98 -0.06 -0.21 -0.04 1.46 -0.84 2kd0A19 LYS 57 HG3 -0.62 0.03 -0.04 -0.04 1.46 0.80 2kd0A19 LYS 57 HD2 -0.30 0.00 0.05 -0.04 1.69 1.41 2kd0A19 LYS 57 HD3 -0.44 -0.01 0.10 -0.04 1.68 1.29 2kd0A19 LYS 57 HE2 -0.68 0.01 0.03 -0.04 2.99 2.30 2kd0A19 LYS 57 HE3 -0.28 0.02 0.01 -0.04 2.99 2.69 2kd0A19 GLY 58 H -0.07 0.05 -0.54 -0.55 8.43 7.33 2kd0A19 GLY 58 HA2 -0.03 -0.01 0.18 -0.51 4.01 3.64 2kd0A19 GLY 58 HA3 -0.05 0.18 0.69 -0.51 4.01 4.33 2kd0A19 LYS 59 H -0.03 0.45 -0.47 -0.55 8.42 7.82 2kd0A19 LYS 59 HA -0.00 0.13 0.87 -0.75 4.32 4.56 2kd0A19 LYS 59 HB2 -0.02 0.01 -0.07 -0.04 1.87 1.75 2kd0A19 LYS 59 HB3 0.02 0.12 0.13 -0.04 1.79 2.02 2kd0A19 LYS 59 HG2 0.03 0.11 -0.18 -0.04 1.46 1.37 2kd0A19 LYS 59 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 2kd0A19 LYS 59 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 2kd0A19 LYS 59 HD3 0.03 0.00 -0.03 -0.04 1.68 1.65 2kd0A19 LYS 59 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2kd0A19 LYS 59 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2kd0A19 VAL 60 H 0.01 0.15 0.11 -0.55 8.24 7.96 2kd0A19 VAL 60 HA 0.02 0.10 0.54 -0.75 4.13 4.04 2kd0A19 VAL 60 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 2kd0A19 VAL 60 HG13 0.00 0.06 -0.06 -0.04 0.97 0.93 2kd0A19 VAL 60 HG23 -0.00 0.00 -0.00 -0.04 0.95 0.91 2kd0A19 LEU 61 H 0.02 0.58 0.36 -0.55 8.37 8.78 2kd0A19 LEU 61 HA 0.02 0.10 0.65 -0.75 4.35 4.36 2kd0A19 LEU 61 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 2kd0A19 LEU 61 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 2kd0A19 LEU 61 HG -0.04 -0.03 -0.06 -0.04 1.64 1.47 2kd0A19 LEU 61 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 2kd0A19 LEU 61 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.77 2kd0A19 VAL 62 H 0.00 0.15 0.14 -0.55 8.24 7.99 2kd0A19 VAL 62 HA -0.00 0.14 0.64 -0.75 4.13 4.15 2kd0A19 VAL 62 HB -0.00 -0.03 0.10 -0.04 2.12 2.15 2kd0A19 VAL 62 HG13 -0.00 -0.08 -0.03 -0.04 0.97 0.82 2kd0A19 VAL 62 HG23 0.00 0.04 0.04 -0.04 0.95 1.00 2kd0A19 GLU 63 H -0.00 0.24 0.19 -0.55 8.60 8.48 2kd0A19 GLU 63 HA -0.01 0.03 0.25 -0.75 4.29 3.81 2kd0A19 GLU 63 HB2 -0.00 0.01 0.11 -0.04 2.09 2.16 2kd0A19 GLU 63 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.00 2kd0A19 GLU 63 HG2 -0.01 0.03 0.02 -0.04 2.34 2.35 2kd0A19 GLU 63 HG3 -0.00 0.03 0.13 -0.04 2.34 2.46 2kd0A19 THR 64 H -0.00 0.06 -0.39 -0.55 8.28 7.39 2kd0A19 THR 64 HA -0.01 0.12 0.63 -0.75 4.39 4.39 2kd0A19 THR 64 HB -0.00 0.03 0.16 -0.04 4.32 4.47 2kd0A19 THR 64 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.16 2kd0A19 SER 65 H -0.01 0.48 -0.39 -0.55 8.46 7.99 2kd0A19 SER 65 HA -0.01 0.17 0.90 -0.75 4.49 4.79 2kd0A19 SER 65 HB2 -0.01 -0.05 -0.00 -0.04 3.95 3.85 2kd0A19 SER 65 HB3 -0.01 0.10 0.10 -0.04 3.93 4.07 2kd0A19 THR 66 H -0.02 0.10 0.15 -0.55 8.28 7.96 2kd0A19 THR 66 HA -0.03 0.17 0.82 -0.75 4.39 4.59 2kd0A19 THR 66 HB -0.02 0.30 0.07 -0.04 4.32 4.63 2kd0A19 THR 66 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 2kd0A19 LEU 67 H -0.05 0.58 0.23 -0.55 8.37 8.59 2kd0A19 LEU 67 HA -0.12 0.08 0.59 -0.75 4.35 4.14 2kd0A19 LEU 67 HB2 -0.06 0.02 0.20 -0.04 1.64 1.76 2kd0A19 LEU 67 HB3 -0.11 0.10 0.03 -0.04 1.64 1.62 2kd0A19 LEU 67 HG -0.07 0.02 -0.09 -0.04 1.64 1.46 2kd0A19 LEU 67 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 2kd0A19 LEU 67 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.64 2kd0A19 LYS 68 H -0.05 0.56 0.13 -0.55 8.42 8.50 2kd0A19 LYS 68 HA -0.06 0.14 0.35 -0.75 4.32 4.00 2kd0A19 LYS 68 HB2 -0.03 -0.02 -0.03 -0.04 1.87 1.75 2kd0A19 LYS 68 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.71 2kd0A19 LYS 68 HG2 -0.02 0.01 -0.19 -0.04 1.46 1.21 2kd0A19 LYS 68 HG3 -0.03 0.02 0.01 -0.04 1.46 1.42 2kd0A19 LYS 68 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2kd0A19 LYS 68 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 2kd0A19 LYS 68 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2kd0A19 LYS 68 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 2kd0A19 GLN 69 H -0.04 0.05 -0.30 -0.55 8.47 7.63 2kd0A19 GLN 69 HA -0.02 0.12 0.51 -0.75 4.36 4.21 2kd0A19 GLN 69 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.15 2kd0A19 GLN 69 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 2kd0A19 GLN 69 HG2 -0.01 0.06 0.05 -0.04 2.40 2.46 2kd0A19 GLN 69 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 2kd0A19 GLN 69 HE21 -0.01 0.02 0.04 -0.04 6.97 6.99 2kd0A19 GLN 69 HE22 -0.01 0.08 0.07 -0.04 7.69 7.80 2kd0A19 SER 70 H -0.07 0.18 -0.64 -0.55 8.46 7.38 2kd0A19 SER 70 HA -0.02 0.15 0.64 -0.75 4.49 4.50 2kd0A19 SER 70 HB2 -0.18 0.02 0.13 -0.04 3.95 3.88 2kd0A19 SER 70 HB3 -0.12 -0.03 0.14 -0.04 3.93 3.89 2kd0A19 ASP 71 H -0.07 0.26 -0.57 -0.55 8.40 7.48 2kd0A19 ASP 71 HA -0.05 0.05 0.22 -0.75 4.63 4.09 2kd0A19 ASP 71 HB2 0.08 0.20 -0.09 -0.04 2.71 2.86 2kd0A19 ASP 71 HB3 0.03 -0.07 0.15 -0.04 2.70 2.76 2kd0A19 VAL 72 H -0.22 0.37 -0.46 -0.55 8.24 7.38 2kd0A19 VAL 72 HA -0.36 0.03 0.44 -0.75 4.13 3.48 2kd0A19 VAL 72 HB -0.22 -0.10 0.09 -0.04 2.12 1.85 2kd0A19 VAL 72 HG13 -0.21 -0.01 -0.17 -0.04 0.97 0.54 2kd0A19 VAL 72 HG23 -0.74 0.00 -0.08 -0.04 0.95 0.09 2kd0A19 GLY 73 H -0.07 0.16 0.15 -0.55 8.43 8.13 2kd0A19 GLY 73 HA2 -0.06 0.17 0.71 -0.51 4.01 4.33 2kd0A19 GLY 73 HA3 -0.03 0.06 0.26 -0.51 4.01 3.79 2kd0A19 SER 74 H -0.05 0.14 0.08 -0.55 8.46 8.09 2kd0A19 SER 74 HA -0.03 -0.00 0.43 -0.75 4.49 4.13 2kd0A19 SER 74 HB2 -0.03 0.04 0.06 -0.04 3.95 3.98 2kd0A19 SER 74 HB3 -0.05 -0.01 0.12 -0.04 3.93 3.94 2kd0A19 GLY 75 H -0.01 0.64 0.35 -0.55 8.43 8.86 2kd0A19 GLY 75 HA2 0.00 0.02 0.33 -0.51 4.01 3.86 2kd0A19 GLY 75 HA3 0.00 0.11 0.66 -0.51 4.01 4.26 2kd0A19 ALA 76 H -0.00 0.36 -0.11 -0.55 8.40 8.10 2kd0A19 ALA 76 HA 0.09 0.07 0.55 -0.75 4.34 4.30 2kd0A19 ALA 76 HB3 0.00 -0.02 0.03 -0.04 1.41 1.39 2kd0A19 LYS 77 H 0.14 0.14 0.22 -0.55 8.42 8.36 2kd0A19 LYS 77 HA 0.05 0.28 0.84 -0.75 4.32 4.74 2kd0A19 LYS 77 HB2 0.05 -0.07 0.21 -0.04 1.87 2.02 2kd0A19 LYS 77 HB3 0.04 0.04 0.05 -0.04 1.79 1.87 2kd0A19 LYS 77 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 2kd0A19 LYS 77 HG3 0.04 0.08 -0.04 -0.04 1.46 1.49 2kd0A19 LYS 77 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2kd0A19 LYS 77 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2kd0A19 LYS 77 HE2 0.02 -0.05 0.08 -0.04 2.99 3.00 2kd0A19 LYS 77 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2kd0A19 LEU 78 H 0.05 0.64 0.26 -0.55 8.37 8.76 2kd0A19 LEU 78 HA 0.15 0.19 0.94 -0.75 4.35 4.87 2kd0A19 LEU 78 HB2 0.00 -0.08 -0.05 -0.04 1.64 1.47 2kd0A19 LEU 78 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 2kd0A19 LEU 78 HG 0.01 0.05 -0.33 -0.04 1.64 1.32 2kd0A19 LEU 78 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.68 2kd0A19 LEU 78 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 2kd0A19 MET 79 H 0.03 0.63 0.35 -0.55 8.47 8.94 2kd0A19 MET 79 HA -0.04 0.18 1.10 -0.75 4.52 5.01 2kd0A19 MET 79 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 2kd0A19 MET 79 HB3 -0.01 -0.02 0.21 -0.04 2.03 2.17 2kd0A19 MET 79 HG2 -0.04 -0.02 -0.33 -0.04 2.63 2.20 2kd0A19 MET 79 HG3 -0.03 0.07 -0.02 -0.04 2.56 2.55 2kd0A19 MET 79 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.99 2kd0A19 LEU 80 H -0.16 0.67 0.21 -0.55 8.37 8.54 2kd0A19 LEU 80 HA -0.15 0.30 0.94 -0.75 4.35 4.69 2kd0A19 LEU 80 HB2 -0.30 -0.08 -0.14 -0.04 1.64 1.08 2kd0A19 LEU 80 HB3 -0.72 0.06 0.01 -0.04 1.64 0.94 2kd0A19 LEU 80 HG -0.47 -0.02 -0.25 -0.04 1.64 0.86 2kd0A19 LEU 80 HD13 -0.13 0.02 -0.28 -0.04 0.93 0.50 2kd0A19 LEU 80 HD23 -0.54 -0.00 -0.17 -0.04 0.89 0.13 2kd0A19 MET 81 H -0.08 0.67 0.17 -0.55 8.47 8.69 2kd0A19 MET 81 HA -0.04 0.06 0.53 -0.75 4.52 4.32 2kd0A19 MET 81 HB2 -0.03 -0.01 0.08 -0.04 2.15 2.16 2kd0A19 MET 81 HB3 -0.03 0.01 0.27 -0.04 2.03 2.24 2kd0A19 MET 81 HG2 -0.01 -0.00 0.02 -0.04 2.63 2.60 2kd0A19 MET 81 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 2kd0A19 MET 81 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2kd0A19 ALA 82 H -0.05 0.55 0.27 -0.55 8.40 8.62 2kd0A19 ALA 82 HA 0.03 0.13 0.68 -0.75 4.34 4.43 2kd0A19 ALA 82 HB3 0.04 0.02 -0.15 -0.04 1.41 1.28 2kd0A19 SER 83 H 0.06 0.17 0.10 -0.55 8.46 8.25 2kd0A19 SER 83 HA 0.10 0.13 0.47 -0.75 4.49 4.43 2kd0A19 SER 83 HB2 0.04 0.04 0.22 -0.04 3.95 4.21 2kd0A19 SER 83 HB3 0.04 -0.01 0.12 -0.04 3.93 4.04 2kd0A19 GLN 84 H 0.26 0.17 -0.91 -0.55 8.47 7.44 2kd0A19 GLN 84 HA 0.02 0.19 0.64 -0.75 4.36 4.45 2kd0A19 GLN 84 HB2 0.27 -0.01 -0.10 -0.04 2.15 2.27 2kd0A19 GLN 84 HB3 0.04 0.08 0.00 -0.04 2.02 2.10 2kd0A19 GLN 84 HG2 0.11 -0.12 -0.14 -0.04 2.40 2.20 2kd0A19 GLN 84 HG3 0.08 -0.17 0.07 -0.04 2.39 2.34 2kd0A19 GLN 84 HE21 0.03 0.24 0.11 -0.04 6.97 7.32 2kd0A19 GLN 84 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2kd0A19 GLY 85 H -0.13 0.25 -0.01 -0.55 8.43 8.00 2kd0A19 GLY 85 HA2 -0.45 0.18 0.20 -0.51 4.01 3.43 2kd0A19 GLY 85 HA3 -0.54 0.18 0.66 -0.51 4.01 3.79