============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 29 1.000 -2.934 -5.187 -4.376 -99.200 -91.000 HIS 36 0.900 4.029 -6.384 -3.730 -99.200 -91.000 HIS 57 0.900 -3.302 12.597 -14.220 -99.200 -91.000 HIS 79 0.900 1.652 9.295 10.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh4A9 GLY 1 HA2 -0.01 -0.07 0.13 -0.51 4.01 3.56 1jh4A9 GLY 1 HA3 -0.01 -0.00 0.15 -0.51 4.01 3.64 1jh4A9 PRO 2 HA -0.01 -0.01 0.49 -0.51 4.44 4.41 1jh4A9 PRO 2 HB2 -0.01 0.07 0.00 -0.04 2.28 2.30 1jh4A9 PRO 2 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 1jh4A9 PRO 2 HG2 -0.01 0.05 0.13 -0.04 2.03 2.15 1jh4A9 PRO 2 HG3 -0.00 0.00 0.08 -0.04 2.03 2.07 1jh4A9 PRO 2 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1jh4A9 PRO 2 HD3 -0.01 0.07 0.14 -0.04 3.65 3.82 1jh4A9 LEU 3 H -0.01 0.08 0.22 -0.55 8.37 8.12 1jh4A9 LEU 3 HA -0.02 0.16 0.74 -0.75 4.35 4.47 1jh4A9 LEU 3 HB2 -0.01 0.07 0.09 -0.04 1.64 1.74 1jh4A9 LEU 3 HB3 -0.01 0.03 0.04 -0.04 1.64 1.65 1jh4A9 LEU 3 HG -0.03 -0.08 0.14 -0.04 1.64 1.64 1jh4A9 LEU 3 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1jh4A9 LEU 3 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 1jh4A9 GLY 4 H -0.03 0.08 0.12 -0.55 8.43 8.05 1jh4A9 GLY 4 HA2 -0.01 0.14 0.63 -0.51 4.01 4.26 1jh4A9 GLY 4 HA3 -0.04 0.03 0.29 -0.51 4.01 3.78 1jh4A9 SER 5 H -0.00 0.09 0.14 -0.55 8.46 8.14 1jh4A9 SER 5 HA -0.00 0.19 0.78 -0.75 4.49 4.69 1jh4A9 SER 5 HB2 0.00 0.01 0.05 -0.04 3.95 3.98 1jh4A9 SER 5 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 1jh4A9 PRO 6 HA 0.01 0.02 0.37 -0.51 4.44 4.34 1jh4A9 PRO 6 HB2 -0.04 -0.00 -0.03 -0.04 2.28 2.16 1jh4A9 PRO 6 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 1jh4A9 PRO 6 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 1jh4A9 PRO 6 HG3 0.03 0.06 0.07 -0.04 2.03 2.14 1jh4A9 PRO 6 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 1jh4A9 PRO 6 HD3 0.01 0.12 0.22 -0.04 3.65 3.96 1jh4A9 LEU 7 H 0.01 0.16 0.16 -0.55 8.37 8.15 1jh4A9 LEU 7 HA -0.02 0.18 0.85 -0.75 4.35 4.61 1jh4A9 LEU 7 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 1jh4A9 LEU 7 HB3 0.01 -0.20 -0.04 -0.04 1.64 1.36 1jh4A9 LEU 7 HG -0.00 0.03 0.01 -0.04 1.64 1.64 1jh4A9 LEU 7 HD13 -0.01 -0.06 0.07 -0.04 0.93 0.89 1jh4A9 LEU 7 HD23 -0.01 0.09 -0.13 -0.04 0.89 0.80 1jh4A9 THR 8 H -0.02 0.23 0.13 -0.55 8.28 8.07 1jh4A9 THR 8 HA 0.05 0.17 0.58 -0.75 4.39 4.44 1jh4A9 THR 8 HB 0.03 0.05 0.01 -0.04 4.32 4.37 1jh4A9 THR 8 HG23 -0.08 0.03 -0.07 -0.04 1.22 1.05 1jh4A9 ALA 9 H 0.00 0.08 0.06 -0.55 8.40 7.99 1jh4A9 ALA 9 HA 0.01 0.15 0.42 -0.75 4.34 4.17 1jh4A9 ALA 9 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1jh4A9 SER 10 H 0.01 0.10 -0.08 -0.55 8.46 7.94 1jh4A9 SER 10 HA 0.01 0.08 0.29 -0.75 4.49 4.11 1jh4A9 SER 10 HB2 0.01 0.00 -0.05 -0.04 3.95 3.87 1jh4A9 SER 10 HB3 0.01 0.08 -0.01 -0.04 3.93 3.97 1jh4A9 MET 11 H 0.02 -0.01 -0.96 -0.55 8.47 6.97 1jh4A9 MET 11 HA 0.03 0.05 0.36 -0.75 4.52 4.20 1jh4A9 MET 11 HB2 0.06 -0.08 0.11 -0.04 2.15 2.20 1jh4A9 MET 11 HB3 0.05 0.27 0.30 -0.04 2.03 2.61 1jh4A9 MET 11 HG2 0.12 -0.11 0.04 -0.04 2.63 2.63 1jh4A9 MET 11 HG3 0.06 0.15 -0.18 -0.04 2.56 2.55 1jh4A9 MET 11 HE3 0.12 -0.01 -0.02 -0.04 2.10 2.15 1jh4A9 LEU 12 H 0.03 0.44 -0.17 -0.55 8.37 8.12 1jh4A9 LEU 12 HA 0.02 0.15 0.50 -0.75 4.35 4.27 1jh4A9 LEU 12 HB2 0.02 0.13 0.26 -0.04 1.64 2.01 1jh4A9 LEU 12 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 1jh4A9 LEU 12 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 1jh4A9 LEU 12 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1jh4A9 LEU 12 HD23 0.02 0.07 -0.02 -0.04 0.89 0.92 1jh4A9 ALA 13 H 0.01 0.25 -0.09 -0.55 8.40 8.02 1jh4A9 ALA 13 HA 0.01 0.10 0.44 -0.75 4.34 4.13 1jh4A9 ALA 13 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 1jh4A9 SER 14 H 0.01 0.18 -1.37 -0.55 8.46 6.74 1jh4A9 SER 14 HA 0.01 0.05 0.74 -0.75 4.49 4.54 1jh4A9 SER 14 HB2 0.02 0.18 0.19 -0.04 3.95 4.30 1jh4A9 SER 14 HB3 0.02 -0.06 0.13 -0.04 3.93 3.97 1jh4A9 ALA 15 H 0.01 0.40 -0.15 -0.55 8.40 8.11 1jh4A9 ALA 15 HA 0.01 0.07 0.92 -0.75 4.34 4.58 1jh4A9 ALA 15 HB3 0.01 -0.01 0.17 -0.04 1.41 1.54 1jh4A9 PRO 16 HA 0.00 0.07 0.28 -0.51 4.44 4.28 1jh4A9 PRO 16 HB2 -0.00 -0.15 -0.03 -0.04 2.28 2.06 1jh4A9 PRO 16 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1jh4A9 PRO 16 HG2 -0.00 -0.03 0.04 -0.04 2.03 2.01 1jh4A9 PRO 16 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1jh4A9 PRO 16 HD2 0.00 0.13 0.27 -0.04 3.68 4.03 1jh4A9 PRO 16 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 1jh4A9 PRO 17 HA 0.00 0.14 0.36 -0.51 4.44 4.43 1jh4A9 PRO 17 HB2 -0.00 -0.22 0.22 -0.04 2.28 2.24 1jh4A9 PRO 17 HB3 -0.00 0.07 0.11 -0.04 2.02 2.15 1jh4A9 PRO 17 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 1jh4A9 PRO 17 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1jh4A9 PRO 17 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1jh4A9 PRO 17 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1jh4A9 GLN 18 H -0.00 0.14 0.03 -0.55 8.47 8.10 1jh4A9 GLN 18 HA -0.00 0.06 0.38 -0.75 4.36 4.05 1jh4A9 GLN 18 HB2 -0.00 0.04 -0.06 -0.04 2.15 2.08 1jh4A9 GLN 18 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1jh4A9 GLN 18 HG2 -0.00 -0.00 0.07 -0.04 2.40 2.43 1jh4A9 GLN 18 HG3 -0.00 -0.01 0.08 -0.04 2.39 2.41 1jh4A9 GLN 18 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 1jh4A9 GLN 18 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1jh4A9 GLU 19 H -0.00 -0.00 -1.17 -0.55 8.60 6.88 1jh4A9 GLU 19 HA -0.00 0.02 0.44 -0.75 4.29 3.99 1jh4A9 GLU 19 HB2 -0.00 -0.09 -0.14 -0.04 2.09 1.82 1jh4A9 GLU 19 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 1jh4A9 GLU 19 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 1jh4A9 GLU 19 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.20 1jh4A9 GLN 20 H -0.00 0.18 -0.92 -0.55 8.47 7.19 1jh4A9 GLN 20 HA 0.00 0.28 0.55 -0.75 4.36 4.44 1jh4A9 GLN 20 HB2 0.00 -0.08 0.12 -0.04 2.15 2.16 1jh4A9 GLN 20 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 1jh4A9 GLN 20 HG2 -0.00 0.43 0.15 -0.04 2.40 2.93 1jh4A9 GLN 20 HG3 -0.00 -0.12 0.10 -0.04 2.39 2.33 1jh4A9 GLN 20 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1jh4A9 GLN 20 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61 1jh4A9 LYS 21 H -0.00 0.11 0.04 -0.55 8.42 8.02 1jh4A9 LYS 21 HA 0.01 0.21 0.39 -0.75 4.32 4.17 1jh4A9 LYS 21 HB2 -0.00 -0.09 -0.05 -0.04 1.87 1.69 1jh4A9 LYS 21 HB3 0.00 0.21 0.14 -0.04 1.79 2.10 1jh4A9 LYS 21 HG2 0.00 -0.10 0.06 -0.04 1.46 1.38 1jh4A9 LYS 21 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.40 1jh4A9 LYS 21 HD2 0.00 -0.09 0.01 -0.04 1.69 1.57 1jh4A9 LYS 21 HD3 0.01 -0.01 0.11 -0.04 1.68 1.75 1jh4A9 LYS 21 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.83 1jh4A9 LYS 21 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 1jh4A9 GLN 22 H -0.01 0.10 -1.28 -0.55 8.47 6.74 1jh4A9 GLN 22 HA -0.02 0.04 0.32 -0.75 4.36 3.94 1jh4A9 GLN 22 HB2 -0.01 -0.05 -0.06 -0.04 2.15 1.99 1jh4A9 GLN 22 HB3 -0.02 0.02 -0.07 -0.04 2.02 1.91 1jh4A9 GLN 22 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 1jh4A9 GLN 22 HG3 -0.01 0.02 -0.04 -0.04 2.39 2.32 1jh4A9 GLN 22 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.84 1jh4A9 GLN 22 HE22 -0.02 0.02 -0.09 -0.04 7.69 7.56 1jh4A9 MET 23 H -0.02 0.24 -0.14 -0.55 8.47 8.01 1jh4A9 MET 23 HA -0.07 0.04 0.36 -0.75 4.52 4.09 1jh4A9 MET 23 HB2 0.00 -0.05 0.14 -0.04 2.15 2.20 1jh4A9 MET 23 HB3 -0.03 -0.03 0.05 -0.04 2.03 1.98 1jh4A9 MET 23 HG2 -0.01 -0.07 0.05 -0.04 2.63 2.56 1jh4A9 MET 23 HG3 0.01 0.17 0.04 -0.04 2.56 2.74 1jh4A9 MET 23 HE3 0.02 0.01 0.00 -0.04 2.10 2.10 1jh4A9 LEU 24 H 0.00 0.16 -0.06 -0.55 8.37 7.92 1jh4A9 LEU 24 HA -0.41 -0.01 0.30 -0.75 4.35 3.47 1jh4A9 LEU 24 HB2 0.31 -0.14 0.07 -0.04 1.64 1.84 1jh4A9 LEU 24 HB3 0.58 -0.04 0.02 -0.04 1.64 2.16 1jh4A9 LEU 24 HG 0.11 0.00 0.03 -0.04 1.64 1.74 1jh4A9 LEU 24 HD13 0.05 0.03 -0.12 -0.04 0.93 0.85 1jh4A9 LEU 24 HD23 0.15 -0.01 0.01 -0.04 0.89 1.00 1jh4A9 GLY 25 H -0.12 0.93 0.09 -0.55 8.43 8.79 1jh4A9 GLY 25 HA2 -0.04 0.17 0.29 -0.51 4.01 3.93 1jh4A9 GLY 25 HA3 -0.03 -0.24 0.31 -0.51 4.01 3.54 1jh4A9 GLU 26 H 0.00 -0.01 0.16 -0.55 8.60 8.20 1jh4A9 GLU 26 HA 0.01 0.16 0.58 -0.75 4.29 4.28 1jh4A9 GLU 26 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1jh4A9 GLU 26 HB3 0.01 0.02 0.15 -0.04 1.99 2.12 1jh4A9 GLU 26 HG2 0.01 -0.14 0.20 -0.04 2.34 2.37 1jh4A9 GLU 26 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1jh4A9 ARG 27 H 0.03 -0.02 0.13 -0.55 8.46 8.05 1jh4A9 ARG 27 HA 0.04 0.29 0.69 -0.75 4.34 4.61 1jh4A9 ARG 27 HB2 0.01 -0.04 -0.25 -0.04 1.90 1.58 1jh4A9 ARG 27 HB3 0.02 0.06 -0.11 -0.04 1.80 1.74 1jh4A9 ARG 27 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 1jh4A9 ARG 27 HG3 0.02 -0.04 0.09 -0.04 1.67 1.69 1jh4A9 ARG 27 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1jh4A9 ARG 27 HD3 0.02 0.23 0.00 -0.04 3.22 3.43 1jh4A9 LEU 28 H 0.05 0.04 0.04 -0.55 8.37 7.96 1jh4A9 LEU 28 HA 0.06 0.12 0.49 -0.75 4.35 4.26 1jh4A9 LEU 28 HB2 0.05 -0.03 0.14 -0.04 1.64 1.75 1jh4A9 LEU 28 HB3 0.08 0.05 -0.04 -0.04 1.64 1.70 1jh4A9 LEU 28 HG 0.04 0.00 -0.02 -0.04 1.64 1.62 1jh4A9 LEU 28 HD13 0.02 0.07 -0.10 -0.04 0.93 0.88 1jh4A9 LEU 28 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 1jh4A9 PHE 29 H 0.20 0.18 -0.16 -0.55 8.34 8.01 1jh4A9 PHE 29 HA 0.04 0.02 0.25 -0.75 4.62 4.18 1jh4A9 PHE 29 HB2 0.02 0.04 -0.07 -0.04 3.15 3.10 1jh4A9 PHE 29 HB3 0.02 0.12 -0.08 -0.04 3.06 3.07 1jh4A9 PHE 29 HD2 0.04 0.04 -0.22 -0.04 7.28 7.09 1jh4A9 PHE 29 HE2 0.03 -0.15 -0.12 -0.04 7.38 7.11 1jh4A9 PHE 29 HZ 0.03 0.03 -0.07 -0.04 7.32 7.27 1jh4A9 PRO 30 HA -0.08 0.04 0.30 -0.51 4.44 4.20 1jh4A9 PRO 30 HB2 0.01 0.12 -0.06 -0.04 2.28 2.31 1jh4A9 PRO 30 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.99 1jh4A9 PRO 30 HG2 0.04 0.09 -0.02 -0.04 2.03 2.11 1jh4A9 PRO 30 HG3 0.06 0.03 -0.04 -0.04 2.03 2.04 1jh4A9 PRO 30 HD2 0.10 0.01 -1.20 -0.04 3.68 2.55 1jh4A9 PRO 30 HD3 0.21 0.16 -0.15 -0.04 3.65 3.83 1jh4A9 LEU 31 H 0.03 0.30 -0.28 -0.55 8.37 7.87 1jh4A9 LEU 31 HA -0.02 0.11 0.46 -0.75 4.35 4.15 1jh4A9 LEU 31 HB2 0.03 -0.04 0.08 -0.04 1.64 1.66 1jh4A9 LEU 31 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1jh4A9 LEU 31 HG 0.03 0.42 0.31 -0.04 1.64 2.36 1jh4A9 LEU 31 HD13 0.03 -0.05 -0.06 -0.04 0.93 0.81 1jh4A9 LEU 31 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1jh4A9 ILE 32 H 0.05 0.88 0.06 -0.55 8.25 8.68 1jh4A9 ILE 32 HA 0.03 0.05 0.43 -0.75 4.18 3.94 1jh4A9 ILE 32 HB 0.08 0.01 0.00 -0.04 1.89 1.95 1jh4A9 ILE 32 HG12 0.08 0.02 0.04 -0.04 1.49 1.58 1jh4A9 ILE 32 HG13 0.09 -0.01 -0.12 -0.04 1.21 1.14 1jh4A9 ILE 32 HG23 0.20 0.06 -0.02 -0.04 0.93 1.12 1jh4A9 ILE 32 HD13 0.20 -0.07 -0.25 -0.04 0.88 0.72 1jh4A9 GLN 33 H -0.05 0.79 -0.12 -0.55 8.47 8.55 1jh4A9 GLN 33 HA -0.34 -0.12 0.29 -0.75 4.36 3.44 1jh4A9 GLN 33 HB2 -0.45 -0.03 0.04 -0.04 2.15 1.68 1jh4A9 GLN 33 HB3 -0.24 0.11 0.07 -0.04 2.02 1.92 1jh4A9 GLN 33 HG2 -0.41 0.08 -0.26 -0.04 2.40 1.76 1jh4A9 GLN 33 HG3 -0.37 -0.09 -0.01 -0.04 2.39 1.88 1jh4A9 GLN 33 HE21 -0.17 0.06 -0.09 -0.04 6.97 6.72 1jh4A9 GLN 33 HE22 -0.12 -0.05 -0.04 -0.04 7.69 7.44 1jh4A9 ALA 34 H -0.14 0.26 -0.67 -0.55 8.40 7.30 1jh4A9 ALA 34 HA -0.17 -0.00 0.34 -0.75 4.34 3.76 1jh4A9 ALA 34 HB3 -0.07 0.02 0.10 -0.04 1.41 1.41 1jh4A9 MET 35 H -0.07 0.29 -0.30 -0.55 8.47 7.85 1jh4A9 MET 35 HA -0.02 0.14 0.78 -0.75 4.52 4.67 1jh4A9 MET 35 HB2 0.03 -0.11 0.13 -0.04 2.15 2.16 1jh4A9 MET 35 HB3 0.02 -0.04 0.01 -0.04 2.03 1.98 1jh4A9 MET 35 HG2 -0.02 0.07 -0.06 -0.04 2.63 2.58 1jh4A9 MET 35 HG3 0.01 -0.12 -0.03 -0.04 2.56 2.38 1jh4A9 MET 35 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.97 1jh4A9 HIS 36 H 0.08 0.70 0.15 -0.55 8.41 8.79 1jh4A9 HIS 36 HA 0.01 -0.25 0.11 -0.75 4.63 3.74 1jh4A9 HIS 36 HB2 -0.02 0.27 -0.46 -0.04 3.26 3.01 1jh4A9 HIS 36 HB3 -0.01 -0.03 0.18 -0.04 3.20 3.30 1jh4A9 HIS 36 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.89 1jh4A9 HIS 36 HE1 -0.24 -0.11 0.01 -0.04 7.75 7.37 1jh4A9 PRO 37 HA 0.04 0.16 0.30 -0.51 4.44 4.43 1jh4A9 PRO 37 HB2 0.03 0.03 0.05 -0.04 2.28 2.34 1jh4A9 PRO 37 HB3 0.03 0.09 0.03 -0.04 2.02 2.13 1jh4A9 PRO 37 HG2 0.05 -0.19 0.03 -0.04 2.03 1.89 1jh4A9 PRO 37 HG3 0.04 0.09 -0.01 -0.04 2.03 2.11 1jh4A9 PRO 37 HD2 0.10 -0.04 0.04 -0.04 3.68 3.74 1jh4A9 PRO 37 HD3 0.06 0.13 -0.15 -0.04 3.65 3.64 1jh4A9 THR 38 H 0.04 -0.01 -0.06 -0.55 8.28 7.70 1jh4A9 THR 38 HA 0.01 0.25 0.68 -0.75 4.39 4.58 1jh4A9 THR 38 HB 0.02 0.02 -0.06 -0.04 4.32 4.26 1jh4A9 THR 38 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1jh4A9 LEU 39 H 0.04 0.07 -0.09 -0.55 8.37 7.83 1jh4A9 LEU 39 HA -0.04 0.19 0.44 -0.75 4.35 4.19 1jh4A9 LEU 39 HB2 0.00 0.19 -0.40 -0.04 1.64 1.39 1jh4A9 LEU 39 HB3 0.02 -0.22 0.05 -0.04 1.64 1.45 1jh4A9 LEU 39 HG 0.02 -0.21 -0.02 -0.04 1.64 1.39 1jh4A9 LEU 39 HD13 -0.04 0.06 0.09 -0.04 0.93 0.99 1jh4A9 LEU 39 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1jh4A9 ALA 40 H 0.01 0.32 -0.02 -0.55 8.40 8.17 1jh4A9 ALA 40 HA 0.25 0.02 0.24 -0.75 4.34 4.10 1jh4A9 ALA 40 HB3 0.33 0.05 0.01 -0.04 1.41 1.76 1jh4A9 GLY 41 H 0.34 0.12 -0.21 -0.55 8.43 8.14 1jh4A9 GLY 41 HA2 -0.55 0.09 0.35 -0.51 4.01 3.39 1jh4A9 GLY 41 HA3 -0.12 0.08 0.26 -0.51 4.01 3.73 1jh4A9 LYS 42 H 0.00 0.09 -0.11 -0.55 8.42 7.85 1jh4A9 LYS 42 HA -0.03 0.10 0.40 -0.75 4.32 4.04 1jh4A9 LYS 42 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 1jh4A9 LYS 42 HB3 0.01 0.05 -0.08 -0.04 1.79 1.73 1jh4A9 LYS 42 HG2 -0.02 0.00 0.03 -0.04 1.46 1.44 1jh4A9 LYS 42 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1jh4A9 LYS 42 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 1jh4A9 LYS 42 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1jh4A9 LYS 42 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1jh4A9 LYS 42 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1jh4A9 ILE 43 H 0.04 0.70 -0.16 -0.55 8.25 8.28 1jh4A9 ILE 43 HA 0.03 0.03 0.31 -0.75 4.18 3.79 1jh4A9 ILE 43 HB 0.06 0.00 -0.02 -0.04 1.89 1.89 1jh4A9 ILE 43 HG12 0.05 -0.01 -0.13 -0.04 1.49 1.36 1jh4A9 ILE 43 HG13 0.03 -0.00 0.01 -0.04 1.21 1.21 1jh4A9 ILE 43 HG23 0.11 -0.02 -0.11 -0.04 0.93 0.88 1jh4A9 ILE 43 HD13 0.05 0.00 -0.07 -0.04 0.88 0.81 1jh4A9 THR 44 H 0.05 0.47 -0.42 -0.55 8.28 7.83 1jh4A9 THR 44 HA 0.04 -0.09 0.30 -0.75 4.39 3.89 1jh4A9 THR 44 HB -0.06 0.31 0.15 -0.04 4.32 4.68 1jh4A9 THR 44 HG23 -0.00 -0.03 -0.08 -0.04 1.22 1.06 1jh4A9 GLY 45 H -0.02 0.34 -0.23 -0.55 8.43 7.98 1jh4A9 GLY 45 HA2 -0.02 0.02 0.38 -0.51 4.01 3.88 1jh4A9 GLY 45 HA3 -0.02 0.08 0.31 -0.51 4.01 3.86 1jh4A9 MET 46 H -0.00 0.29 -0.33 -0.55 8.47 7.88 1jh4A9 MET 46 HA -0.02 0.09 0.44 -0.75 4.52 4.28 1jh4A9 MET 46 HB2 0.00 0.10 0.19 -0.04 2.15 2.41 1jh4A9 MET 46 HB3 -0.01 -0.05 -0.02 -0.04 2.03 1.91 1jh4A9 MET 46 HG2 0.00 -0.03 -0.03 -0.04 2.63 2.53 1jh4A9 MET 46 HG3 -0.02 0.02 -0.01 -0.04 2.56 2.51 1jh4A9 MET 46 HE3 0.01 -0.02 -0.14 -0.04 2.10 1.91 1jh4A9 LEU 47 H 0.01 0.54 0.08 -0.55 8.37 8.45 1jh4A9 LEU 47 HA -0.00 0.03 0.39 -0.75 4.35 4.02 1jh4A9 LEU 47 HB2 0.02 0.04 0.05 -0.04 1.64 1.71 1jh4A9 LEU 47 HB3 0.02 -0.07 0.01 -0.04 1.64 1.55 1jh4A9 LEU 47 HG 0.03 -0.06 -0.06 -0.04 1.64 1.51 1jh4A9 LEU 47 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.77 1jh4A9 LEU 47 HD23 0.01 0.07 0.01 -0.04 0.89 0.95 1jh4A9 LEU 48 H 0.00 0.43 -0.69 -0.55 8.37 7.57 1jh4A9 LEU 48 HA 0.01 -0.13 0.34 -0.75 4.35 3.81 1jh4A9 LEU 48 HB2 -0.01 0.21 0.19 -0.04 1.64 2.00 1jh4A9 LEU 48 HB3 -0.01 0.02 0.18 -0.04 1.64 1.79 1jh4A9 LEU 48 HG 0.00 -0.04 0.11 -0.04 1.64 1.67 1jh4A9 LEU 48 HD13 0.00 -0.06 -0.01 -0.04 0.93 0.82 1jh4A9 LEU 48 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1jh4A9 GLU 49 H -0.00 0.44 -1.14 -0.55 8.60 7.34 1jh4A9 GLU 49 HA -0.01 0.08 0.48 -0.75 4.29 4.09 1jh4A9 GLU 49 HB2 -0.01 -0.08 0.10 -0.04 2.09 2.06 1jh4A9 GLU 49 HB3 -0.02 0.07 0.09 -0.04 1.99 2.09 1jh4A9 GLU 49 HG2 -0.02 0.00 0.07 -0.04 2.34 2.35 1jh4A9 GLU 49 HG3 -0.00 0.17 0.13 -0.04 2.34 2.60 1jh4A9 ILE 50 H 0.00 0.15 -0.24 -0.55 8.25 7.61 1jh4A9 ILE 50 HA 0.01 0.20 0.88 -0.75 4.18 4.52 1jh4A9 ILE 50 HB 0.01 0.06 -0.00 -0.04 1.89 1.91 1jh4A9 ILE 50 HG12 0.02 0.03 0.03 -0.04 1.49 1.53 1jh4A9 ILE 50 HG13 0.02 -0.17 0.15 -0.04 1.21 1.18 1jh4A9 ILE 50 HG23 0.02 0.04 -0.15 -0.04 0.93 0.80 1jh4A9 ILE 50 HD13 0.01 0.03 0.10 -0.04 0.88 0.97 1jh4A9 ASP 51 H 0.02 0.10 0.16 -0.55 8.40 8.13 1jh4A9 ASP 51 HA 0.01 0.22 0.54 -0.75 4.63 4.65 1jh4A9 ASP 51 HB2 0.02 -0.07 0.11 -0.04 2.71 2.73 1jh4A9 ASP 51 HB3 0.01 0.16 0.14 -0.04 2.70 2.96 1jh4A9 ASN 52 H 0.01 0.27 0.20 -0.55 8.53 8.46 1jh4A9 ASN 52 HA 0.01 0.04 0.37 -0.75 4.76 4.43 1jh4A9 ASN 52 HB2 0.00 0.08 0.17 -0.04 2.88 3.09 1jh4A9 ASN 52 HB3 0.00 0.03 0.01 -0.04 2.79 2.78 1jh4A9 ASN 52 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 1jh4A9 ASN 52 HD22 -0.00 0.08 0.01 -0.04 7.74 7.79 1jh4A9 SER 53 H 0.02 0.03 -0.56 -0.55 8.46 7.40 1jh4A9 SER 53 HA -0.02 0.14 0.44 -0.75 4.49 4.29 1jh4A9 SER 53 HB2 0.02 -0.01 0.05 -0.04 3.95 3.98 1jh4A9 SER 53 HB3 0.07 0.03 -0.04 -0.04 3.93 3.94 1jh4A9 GLU 54 H 0.06 0.42 -0.14 -0.55 8.60 8.39 1jh4A9 GLU 54 HA 0.27 0.12 0.54 -0.75 4.29 4.46 1jh4A9 GLU 54 HB2 0.06 -0.05 0.12 -0.04 2.09 2.17 1jh4A9 GLU 54 HB3 0.05 0.06 0.03 -0.04 1.99 2.09 1jh4A9 GLU 54 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 1jh4A9 GLU 54 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 1jh4A9 LEU 55 H 0.04 0.35 -0.19 -0.55 8.37 8.02 1jh4A9 LEU 55 HA 0.04 0.07 0.30 -0.75 4.35 4.00 1jh4A9 LEU 55 HB2 0.02 0.13 0.06 -0.04 1.64 1.81 1jh4A9 LEU 55 HB3 0.02 -0.06 -0.09 -0.04 1.64 1.47 1jh4A9 LEU 55 HG 0.03 0.05 -0.07 -0.04 1.64 1.60 1jh4A9 LEU 55 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 1jh4A9 LEU 55 HD23 0.03 -0.05 -0.03 -0.04 0.89 0.79 1jh4A9 LEU 56 H -0.01 0.24 -0.59 -0.55 8.37 7.47 1jh4A9 LEU 56 HA -0.03 0.07 0.42 -0.75 4.35 4.06 1jh4A9 LEU 56 HB2 -0.12 0.12 0.13 -0.04 1.64 1.73 1jh4A9 LEU 56 HB3 -0.18 0.01 -0.06 -0.04 1.64 1.37 1jh4A9 LEU 56 HG -0.05 -0.00 0.01 -0.04 1.64 1.55 1jh4A9 LEU 56 HD13 -0.02 0.06 -0.06 -0.04 0.93 0.87 1jh4A9 LEU 56 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 1jh4A9 HIS 57 H -0.03 0.31 -0.19 -0.55 8.41 7.96 1jh4A9 HIS 57 HA 0.00 0.05 0.35 -0.75 4.63 4.28 1jh4A9 HIS 57 HB2 0.00 0.16 0.16 -0.04 3.26 3.55 1jh4A9 HIS 57 HB3 0.00 -0.04 0.01 -0.04 3.20 3.13 1jh4A9 HIS 57 HD2 0.00 -0.00 0.02 -0.04 6.97 6.94 1jh4A9 HIS 57 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.63 1jh4A9 MET 58 H 0.08 0.36 -0.42 -0.55 8.47 7.95 1jh4A9 MET 58 HA 0.05 0.07 0.40 -0.75 4.52 4.28 1jh4A9 MET 58 HB2 0.04 0.16 0.08 -0.04 2.15 2.38 1jh4A9 MET 58 HB3 0.03 -0.08 0.00 -0.04 2.03 1.93 1jh4A9 MET 58 HG2 0.03 0.06 -0.20 -0.04 2.63 2.48 1jh4A9 MET 58 HG3 0.05 -0.04 -0.16 -0.04 2.56 2.37 1jh4A9 MET 58 HE3 0.03 -0.02 -0.03 -0.04 2.10 2.03 1jh4A9 LEU 59 H 0.02 0.39 -0.20 -0.55 8.37 8.04 1jh4A9 LEU 59 HA 0.01 0.01 0.35 -0.75 4.35 3.96 1jh4A9 LEU 59 HB2 0.01 -0.01 0.12 -0.04 1.64 1.71 1jh4A9 LEU 59 HB3 -0.00 0.11 0.20 -0.04 1.64 1.90 1jh4A9 LEU 59 HG -0.00 -0.00 -0.08 -0.04 1.64 1.51 1jh4A9 LEU 59 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 1jh4A9 LEU 59 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 1jh4A9 GLU 60 H 0.01 0.33 -0.44 -0.55 8.60 7.96 1jh4A9 GLU 60 HA 0.00 0.14 0.74 -0.75 4.29 4.41 1jh4A9 GLU 60 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 1jh4A9 GLU 60 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.92 1jh4A9 GLU 60 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.21 1jh4A9 GLU 60 HG3 0.04 0.36 0.07 -0.04 2.34 2.77 1jh4A9 SER 61 H 0.03 0.23 -0.47 -0.55 8.46 7.70 1jh4A9 SER 61 HA 0.02 0.18 0.90 -0.75 4.49 4.83 1jh4A9 SER 61 HB2 0.06 0.19 0.02 -0.04 3.95 4.18 1jh4A9 SER 61 HB3 0.03 -0.28 0.21 -0.04 3.93 3.85 1jh4A9 PRO 62 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1jh4A9 PRO 62 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 1jh4A9 PRO 62 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 1jh4A9 PRO 62 HG2 0.00 0.05 0.06 -0.04 2.03 2.09 1jh4A9 PRO 62 HG3 -0.00 0.12 0.04 -0.04 2.03 2.15 1jh4A9 PRO 62 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 1jh4A9 PRO 62 HD3 0.01 0.28 -0.21 -0.04 3.65 3.69 1jh4A9 GLU 63 H 0.01 0.15 -0.32 -0.55 8.60 7.89 1jh4A9 GLU 63 HA 0.00 0.09 0.37 -0.75 4.29 4.00 1jh4A9 GLU 63 HB2 0.00 0.04 -0.02 -0.04 2.09 2.08 1jh4A9 GLU 63 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 1jh4A9 GLU 63 HG2 0.01 -0.10 -0.02 -0.04 2.34 2.19 1jh4A9 GLU 63 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1jh4A9 SER 64 H 0.01 0.21 -0.10 -0.55 8.46 8.03 1jh4A9 SER 64 HA 0.00 0.08 0.51 -0.75 4.49 4.34 1jh4A9 SER 64 HB2 0.02 0.11 -0.03 -0.04 3.95 4.01 1jh4A9 SER 64 HB3 0.00 -0.02 0.03 -0.04 3.93 3.91 1jh4A9 LEU 65 H 0.02 0.54 -0.15 -0.55 8.37 8.23 1jh4A9 LEU 65 HA 0.02 -0.05 0.39 -0.75 4.35 3.96 1jh4A9 LEU 65 HB2 0.02 0.44 0.08 -0.04 1.64 2.13 1jh4A9 LEU 65 HB3 0.01 0.01 0.21 -0.04 1.64 1.83 1jh4A9 LEU 65 HG 0.02 -0.13 -0.18 -0.04 1.64 1.31 1jh4A9 LEU 65 HD13 0.00 -0.00 -0.14 -0.04 0.93 0.76 1jh4A9 LEU 65 HD23 0.01 -0.00 -0.36 -0.04 0.89 0.50 1jh4A9 ARG 66 H 0.01 0.77 0.03 -0.55 8.46 8.71 1jh4A9 ARG 66 HA 0.01 -0.05 0.38 -0.75 4.34 3.93 1jh4A9 ARG 66 HB2 0.00 0.08 0.14 -0.04 1.90 2.08 1jh4A9 ARG 66 HB3 0.00 0.10 0.05 -0.04 1.80 1.91 1jh4A9 ARG 66 HG2 0.01 -0.08 -0.02 -0.04 1.67 1.53 1jh4A9 ARG 66 HG3 0.01 -0.00 0.05 -0.04 1.67 1.68 1jh4A9 ARG 66 HD2 0.00 0.01 -0.04 -0.04 3.22 3.16 1jh4A9 ARG 66 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1jh4A9 SER 67 H 0.01 0.28 -0.60 -0.55 8.46 7.60 1jh4A9 SER 67 HA 0.01 0.00 0.34 -0.75 4.49 4.08 1jh4A9 SER 67 HB2 0.01 0.28 0.18 -0.04 3.95 4.37 1jh4A9 SER 67 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 1jh4A9 LYS 68 H 0.01 0.48 -0.20 -0.55 8.42 8.15 1jh4A9 LYS 68 HA 0.01 0.08 0.62 -0.75 4.32 4.28 1jh4A9 LYS 68 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 1jh4A9 LYS 68 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 1jh4A9 LYS 68 HG2 0.01 0.10 0.09 -0.04 1.46 1.62 1jh4A9 LYS 68 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1jh4A9 LYS 68 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1jh4A9 LYS 68 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1jh4A9 LYS 68 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 1jh4A9 LYS 68 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.85 1jh4A9 VAL 69 H 0.01 0.54 0.06 -0.55 8.24 8.31 1jh4A9 VAL 69 HA 0.02 -0.02 0.36 -0.75 4.13 3.74 1jh4A9 VAL 69 HB 0.02 0.01 0.08 -0.04 2.12 2.19 1jh4A9 VAL 69 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1jh4A9 VAL 69 HG23 0.02 0.07 -0.08 -0.04 0.95 0.92 1jh4A9 ASP 70 H 0.01 0.60 -0.01 -0.55 8.40 8.46 1jh4A9 ASP 70 HA 0.01 -0.01 0.34 -0.75 4.63 4.22 1jh4A9 ASP 70 HB2 0.01 0.16 0.13 -0.04 2.71 2.98 1jh4A9 ASP 70 HB3 0.01 -0.01 0.03 -0.04 2.70 2.69 1jh4A9 GLU 71 H 0.01 0.38 -0.27 -0.55 8.60 8.17 1jh4A9 GLU 71 HA 0.01 -0.00 0.39 -0.75 4.29 3.93 1jh4A9 GLU 71 HB2 0.01 0.21 0.26 -0.04 2.09 2.53 1jh4A9 GLU 71 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 1jh4A9 GLU 71 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 1jh4A9 GLU 71 HG3 0.01 -0.08 0.08 -0.04 2.34 2.31 1jh4A9 ALA 72 H 0.01 0.66 -0.13 -0.55 8.40 8.40 1jh4A9 ALA 72 HA 0.00 -0.07 0.42 -0.75 4.34 3.94 1jh4A9 ALA 72 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 1jh4A9 VAL 73 H 0.02 0.65 -0.20 -0.55 8.24 8.15 1jh4A9 VAL 73 HA 0.02 -0.12 0.35 -0.75 4.13 3.63 1jh4A9 VAL 73 HB 0.02 -0.09 0.08 -0.04 2.12 2.09 1jh4A9 VAL 73 HG13 0.02 -0.02 0.04 -0.04 0.97 0.98 1jh4A9 VAL 73 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 1jh4A9 ALA 74 H 0.02 0.44 -0.46 -0.55 8.40 7.85 1jh4A9 ALA 74 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1jh4A9 ALA 74 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1jh4A9 VAL 75 H 0.03 0.44 0.13 -0.55 8.24 8.29 1jh4A9 VAL 75 HA 0.11 0.04 0.43 -0.75 4.13 3.95 1jh4A9 VAL 75 HB -0.03 -0.01 0.05 -0.04 2.12 2.09 1jh4A9 VAL 75 HG13 0.03 -0.00 0.01 -0.04 0.97 0.97 1jh4A9 VAL 75 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1jh4A9 LEU 76 H 0.02 0.53 0.12 -0.55 8.37 8.49 1jh4A9 LEU 76 HA 0.05 -0.00 0.32 -0.75 4.35 3.96 1jh4A9 LEU 76 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 1jh4A9 LEU 76 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 1jh4A9 LEU 76 HG 0.02 0.01 -0.04 -0.04 1.64 1.59 1jh4A9 LEU 76 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1jh4A9 LEU 76 HD23 0.03 0.01 -0.31 -0.04 0.89 0.58 1jh4A9 GLN 77 H 0.04 0.35 -0.26 -0.55 8.47 8.04 1jh4A9 GLN 77 HA 0.03 -0.04 0.31 -0.75 4.36 3.90 1jh4A9 GLN 77 HB2 0.03 0.61 0.27 -0.04 2.15 3.02 1jh4A9 GLN 77 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 1jh4A9 GLN 77 HG2 0.02 -0.13 0.05 -0.04 2.40 2.30 1jh4A9 GLN 77 HG3 0.02 0.02 0.10 -0.04 2.39 2.50 1jh4A9 GLN 77 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1jh4A9 GLN 77 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1jh4A9 ALA 78 H 0.06 0.31 -0.62 -0.55 8.40 7.60 1jh4A9 ALA 78 HA 0.01 0.06 0.58 -0.75 4.34 4.24 1jh4A9 ALA 78 HB3 0.03 0.05 0.11 -0.04 1.41 1.57 1jh4A9 HIS 79 H 0.18 1.04 0.24 -0.55 8.41 9.32 1jh4A9 HIS 79 HA 0.00 -0.01 0.44 -0.75 4.63 4.31 1jh4A9 HIS 79 HB2 0.00 0.08 0.02 -0.04 3.26 3.32 1jh4A9 HIS 79 HB3 0.00 -0.05 0.04 -0.04 3.20 3.16 1jh4A9 HIS 79 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 1jh4A9 HIS 79 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1jh4A9 GLN 80 H 0.06 0.35 -0.85 -0.55 8.47 7.48 1jh4A9 GLN 80 HA 0.04 0.03 0.48 -0.75 4.36 4.16 1jh4A9 GLN 80 HB2 0.03 0.21 0.03 -0.04 2.15 2.37 1jh4A9 GLN 80 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 1jh4A9 GLN 80 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.34 1jh4A9 GLN 80 HG3 0.03 -0.06 -0.12 -0.04 2.39 2.19 1jh4A9 GLN 80 HE21 0.02 -0.06 -0.09 -0.04 6.97 6.79 1jh4A9 GLN 80 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1jh4A9 ALA 81 H -0.00 0.16 -0.79 -0.55 8.40 7.22 1jh4A9 ALA 81 HA -0.00 0.16 0.84 -0.75 4.34 4.58 1jh4A9 ALA 81 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 1jh4A9 LYS 82 H -0.01 0.23 -0.10 -0.55 8.42 7.99 1jh4A9 LYS 82 HA -0.04 0.08 0.54 -0.75 4.32 4.15 1jh4A9 LYS 82 HB2 0.01 0.11 0.03 -0.04 1.87 1.98 1jh4A9 LYS 82 HB3 -0.03 -0.12 0.18 -0.04 1.79 1.77 1jh4A9 LYS 82 HG2 -0.09 -0.11 0.08 -0.04 1.46 1.29 1jh4A9 LYS 82 HG3 -0.01 0.08 0.15 -0.04 1.46 1.64 1jh4A9 LYS 82 HD2 -0.48 -0.03 0.03 -0.04 1.69 1.18 1jh4A9 LYS 82 HD3 -0.13 -0.04 0.05 -0.04 1.68 1.52 1jh4A9 LYS 82 HE2 -0.26 0.08 -0.08 -0.04 2.99 2.68 1jh4A9 LYS 82 HE3 -0.29 -0.04 -0.04 -0.04 2.99 2.58 1jh4A9 GLU 83 H -0.01 0.09 0.13 -0.55 8.60 8.26 1jh4A9 GLU 83 HA -0.00 0.12 0.56 -0.75 4.29 4.22 1jh4A9 GLU 83 HB2 -0.00 -0.11 0.09 -0.04 2.09 2.03 1jh4A9 GLU 83 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1jh4A9 GLU 83 HG2 0.00 0.08 -0.10 -0.04 2.34 2.28 1jh4A9 GLU 83 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 1jh4A9 ALA 84 H 0.00 0.15 0.14 -0.55 8.40 8.14 1jh4A9 ALA 84 HA 0.01 0.17 0.37 -0.75 4.34 4.13 1jh4A9 ALA 84 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1jh4A9 ALA 85 H 0.00 0.01 -0.32 -0.55 8.40 7.55 1jh4A9 ALA 85 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1jh4A9 ALA 85 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1jh4A9 GLN 86 H 0.00 0.18 0.33 -0.55 8.47 8.44 1jh4A9 GLN 86 HA 0.01 0.22 0.62 -0.75 4.36 4.45 1jh4A9 GLN 86 HB2 0.01 0.14 0.11 -0.04 2.15 2.36 1jh4A9 GLN 86 HB3 0.00 -0.07 0.11 -0.04 2.02 2.03 1jh4A9 GLN 86 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.34 1jh4A9 GLN 86 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 1jh4A9 GLN 86 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 1jh4A9 GLN 86 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1jh4A9 LYS 87 H 0.00 0.04 0.10 -0.55 8.42 8.01 1jh4A9 LYS 87 HA 0.00 0.25 0.77 -0.75 4.32 4.59 1jh4A9 LYS 87 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 1jh4A9 LYS 87 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1jh4A9 LYS 87 HG2 0.00 -0.12 0.06 -0.04 1.46 1.36 1jh4A9 LYS 87 HG3 0.00 0.05 -0.23 -0.04 1.46 1.24 1jh4A9 LYS 87 HD2 0.00 0.02 0.02 -0.04 1.69 1.68 1jh4A9 LYS 87 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1jh4A9 LYS 87 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 1jh4A9 LYS 87 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 1jh4A9 ALA 88 H 0.00 -0.05 -0.35 -0.55 8.40 7.45 1jh4A9 ALA 88 HA 0.00 0.19 0.55 -0.75 4.34 4.32 1jh4A9 ALA 88 HB3 0.00 -0.02 0.05 -0.04 1.41 1.41 1jh4A9 VAL 89 H 0.00 0.11 -0.86 -0.55 8.24 6.94 1jh4A9 VAL 89 HA 0.00 0.08 0.64 -0.75 4.13 4.10 1jh4A9 VAL 89 HB 0.01 0.00 -0.03 -0.04 2.12 2.06 1jh4A9 VAL 89 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 1jh4A9 VAL 89 HG23 0.01 0.07 -0.08 -0.04 0.95 0.91 1jh4A9 ASN 90 H 0.00 0.16 0.11 -0.55 8.53 8.26 1jh4A9 ASN 90 HA 0.00 0.16 0.81 -0.75 4.76 4.98 1jh4A9 ASN 90 HB2 0.00 0.03 -0.04 -0.04 2.88 2.82 1jh4A9 ASN 90 HB3 0.00 0.05 0.00 -0.04 2.79 2.81 1jh4A9 ASN 90 HD21 0.00 0.07 0.02 -0.04 7.03 7.09 1jh4A9 ASN 90 HD22 0.00 -0.01 0.08 -0.04 7.74 7.77 1jh4A9 SER 91 H 0.00 0.26 0.15 -0.55 8.46 8.32 1jh4A9 SER 91 HA 0.01 0.15 0.78 -0.75 4.49 4.67 1jh4A9 SER 91 HB2 0.01 0.11 0.14 -0.04 3.95 4.17 1jh4A9 SER 91 HB3 0.00 -0.25 0.08 -0.04 3.93 3.73 1jh4A9 ALA 92 H 0.00 0.24 0.13 -0.55 8.40 8.22 1jh4A9 ALA 92 HA 0.00 0.18 0.44 -0.75 4.34 4.21 1jh4A9 ALA 92 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1jh4A9 THR 93 H 0.00 -0.12 -0.65 -0.55 8.28 6.97 1jh4A9 THR 93 HA 0.00 0.24 0.87 -0.75 4.39 4.75 1jh4A9 THR 93 HB 0.00 0.03 -0.00 -0.04 4.32 4.31 1jh4A9 THR 93 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.09 1jh4A9 GLY 94 H 0.00 -0.05 -0.19 -0.55 8.43 7.65 1jh4A9 GLY 94 HA2 0.00 0.19 0.72 -0.51 4.01 4.41 1jh4A9 GLY 94 HA3 0.00 -0.08 0.39 -0.51 4.01 3.81 1jh4A9 VAL 95 H 0.00 0.07 0.15 -0.55 8.24 7.91 1jh4A9 VAL 95 HA 0.00 0.23 0.72 -0.75 4.13 4.33 1jh4A9 VAL 95 HB 0.00 -0.04 0.11 -0.04 2.12 2.14 1jh4A9 VAL 95 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 1jh4A9 VAL 95 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 1jh4A9 PRO 96 HA 0.00 0.10 0.35 -0.51 4.44 4.39 1jh4A9 PRO 96 HB2 0.00 -0.00 0.14 -0.04 2.28 2.38 1jh4A9 PRO 96 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1jh4A9 PRO 96 HG2 0.00 -0.01 0.10 -0.04 2.03 2.09 1jh4A9 PRO 96 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1jh4A9 PRO 96 HD2 0.00 0.03 0.17 -0.04 3.68 3.85 1jh4A9 PRO 96 HD3 0.00 0.27 0.18 -0.04 3.65 4.07 1jh4A9 THR 97 H 0.00 0.42 0.34 -0.55 8.28 8.50 1jh4A9 THR 97 HA 0.00 0.14 0.74 -0.75 4.39 4.51 1jh4A9 THR 97 HB 0.00 0.01 0.05 -0.04 4.32 4.35 1jh4A9 THR 97 HG23 0.00 -0.02 0.00 -0.04 1.22 1.16 1jh4A9 VAL 98 H 0.00 0.18 0.05 -0.55 8.24 7.92 1jh4A9 VAL 98 HA 0.00 0.26 0.70 -0.75 4.13 4.34 1jh4A9 VAL 98 HB 0.00 0.01 0.04 -0.04 2.12 2.12 1jh4A9 VAL 98 HG13 0.00 0.01 -0.24 -0.04 0.97 0.70 1jh4A9 VAL 98 HG23 0.00 -0.00 0.03 -0.04 0.95 0.93