============================================================================= 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 -2.695 -5.236 -4.257 -99.200 -91.000 HIS 36 0.900 4.511 -6.526 -3.413 -99.200 -91.000 HIS 57 0.900 -2.653 12.664 -14.771 -99.200 -91.000 HIS 79 0.900 1.386 9.069 10.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh4A3 GLY 1 HA2 0.02 0.00 0.14 -0.51 4.01 3.65 1jh4A3 GLY 1 HA3 0.01 -0.01 0.19 -0.51 4.01 3.68 1jh4A3 PRO 2 HA 0.02 0.11 0.47 -0.51 4.44 4.53 1jh4A3 PRO 2 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1jh4A3 PRO 2 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1jh4A3 PRO 2 HG2 0.01 -0.07 0.13 -0.04 2.03 2.06 1jh4A3 PRO 2 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1jh4A3 PRO 2 HD2 0.01 0.16 0.16 -0.04 3.68 3.97 1jh4A3 PRO 2 HD3 0.01 0.11 0.14 -0.04 3.65 3.86 1jh4A3 LEU 3 H 0.01 0.12 -0.00 -0.55 8.37 7.95 1jh4A3 LEU 3 HA 0.01 0.22 0.71 -0.75 4.35 4.54 1jh4A3 LEU 3 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 1jh4A3 LEU 3 HB3 0.01 -0.00 0.15 -0.04 1.64 1.75 1jh4A3 LEU 3 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1jh4A3 LEU 3 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1jh4A3 LEU 3 HD23 0.01 -0.04 -0.15 -0.04 0.89 0.67 1jh4A3 GLY 4 H 0.01 0.13 -0.89 -0.55 8.43 7.13 1jh4A3 GLY 4 HA2 0.01 0.03 0.51 -0.51 4.01 4.05 1jh4A3 GLY 4 HA3 0.01 0.15 0.12 -0.51 4.01 3.79 1jh4A3 SER 5 H 0.00 0.07 0.08 -0.55 8.46 8.06 1jh4A3 SER 5 HA 0.00 0.20 0.52 -0.75 4.49 4.46 1jh4A3 SER 5 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 1jh4A3 SER 5 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 1jh4A3 PRO 6 HA 0.00 0.04 0.29 -0.51 4.44 4.26 1jh4A3 PRO 6 HB2 -0.05 -0.04 0.14 -0.04 2.28 2.28 1jh4A3 PRO 6 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 1jh4A3 PRO 6 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 1jh4A3 PRO 6 HG3 0.04 0.12 0.06 -0.04 2.03 2.21 1jh4A3 PRO 6 HD2 -0.00 0.02 0.17 -0.04 3.68 3.82 1jh4A3 PRO 6 HD3 0.02 0.54 0.36 -0.04 3.65 4.53 1jh4A3 LEU 7 H -0.01 0.23 0.25 -0.55 8.37 8.29 1jh4A3 LEU 7 HA -0.05 0.14 0.88 -0.75 4.35 4.56 1jh4A3 LEU 7 HB2 -0.01 0.15 0.16 -0.04 1.64 1.90 1jh4A3 LEU 7 HB3 -0.02 -0.26 -0.00 -0.04 1.64 1.31 1jh4A3 LEU 7 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 1jh4A3 LEU 7 HD13 -0.03 -0.04 0.05 -0.04 0.93 0.87 1jh4A3 LEU 7 HD23 -0.02 0.01 -0.29 -0.04 0.89 0.56 1jh4A3 THR 8 H -0.07 0.23 0.16 -0.55 8.28 8.05 1jh4A3 THR 8 HA -0.06 0.18 0.60 -0.75 4.39 4.36 1jh4A3 THR 8 HB -0.08 0.04 0.05 -0.04 4.32 4.30 1jh4A3 THR 8 HG23 -0.19 0.02 -0.06 -0.04 1.22 0.94 1jh4A3 ALA 9 H -0.03 0.07 0.04 -0.55 8.40 7.92 1jh4A3 ALA 9 HA -0.02 0.14 0.43 -0.75 4.34 4.13 1jh4A3 ALA 9 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1jh4A3 SER 10 H -0.01 0.08 -0.10 -0.55 8.46 7.88 1jh4A3 SER 10 HA -0.00 0.07 0.27 -0.75 4.49 4.07 1jh4A3 SER 10 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 1jh4A3 SER 10 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 1jh4A3 MET 11 H -0.01 0.00 -0.94 -0.55 8.47 6.98 1jh4A3 MET 11 HA 0.02 0.06 0.35 -0.75 4.52 4.19 1jh4A3 MET 11 HB2 -0.00 0.01 0.24 -0.04 2.15 2.35 1jh4A3 MET 11 HB3 0.03 -0.01 -0.00 -0.04 2.03 2.01 1jh4A3 MET 11 HG2 0.03 -0.01 0.04 -0.04 2.63 2.65 1jh4A3 MET 11 HG3 0.02 0.03 0.02 -0.04 2.56 2.58 1jh4A3 MET 11 HE3 0.24 -0.02 -0.05 -0.04 2.10 2.23 1jh4A3 LEU 12 H 0.00 0.42 -0.12 -0.55 8.37 8.13 1jh4A3 LEU 12 HA 0.01 0.16 0.47 -0.75 4.35 4.24 1jh4A3 LEU 12 HB2 -0.00 0.12 0.26 -0.04 1.64 1.98 1jh4A3 LEU 12 HB3 0.00 -0.05 0.12 -0.04 1.64 1.67 1jh4A3 LEU 12 HG 0.00 -0.06 0.02 -0.04 1.64 1.57 1jh4A3 LEU 12 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 1jh4A3 LEU 12 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1jh4A3 ALA 13 H 0.00 0.25 -0.10 -0.55 8.40 8.01 1jh4A3 ALA 13 HA 0.00 0.10 0.42 -0.75 4.34 4.11 1jh4A3 ALA 13 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1jh4A3 SER 14 H 0.01 0.27 -1.29 -0.55 8.46 6.90 1jh4A3 SER 14 HA 0.01 0.04 0.77 -0.75 4.49 4.56 1jh4A3 SER 14 HB2 0.01 0.30 0.16 -0.04 3.95 4.38 1jh4A3 SER 14 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 1jh4A3 ALA 15 H 0.01 0.39 -0.10 -0.55 8.40 8.15 1jh4A3 ALA 15 HA 0.01 0.07 0.88 -0.75 4.34 4.54 1jh4A3 ALA 15 HB3 0.01 -0.00 0.15 -0.04 1.41 1.54 1jh4A3 PRO 16 HA 0.00 0.07 0.30 -0.51 4.44 4.30 1jh4A3 PRO 16 HB2 0.00 -0.17 -0.04 -0.04 2.28 2.03 1jh4A3 PRO 16 HB3 0.00 0.03 0.14 -0.04 2.02 2.16 1jh4A3 PRO 16 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 1jh4A3 PRO 16 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1jh4A3 PRO 16 HD2 0.01 0.13 0.26 -0.04 3.68 4.04 1jh4A3 PRO 16 HD3 0.01 0.15 0.16 -0.04 3.65 3.92 1jh4A3 PRO 17 HA 0.00 0.14 0.38 -0.51 4.44 4.45 1jh4A3 PRO 17 HB2 0.00 -0.13 0.17 -0.04 2.28 2.29 1jh4A3 PRO 17 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1jh4A3 PRO 17 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1jh4A3 PRO 17 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1jh4A3 PRO 17 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1jh4A3 PRO 17 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1jh4A3 GLN 18 H 0.00 0.14 -0.01 -0.55 8.47 8.05 1jh4A3 GLN 18 HA 0.00 0.09 0.46 -0.75 4.36 4.16 1jh4A3 GLN 18 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1jh4A3 GLN 18 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1jh4A3 GLN 18 HG2 0.00 -0.02 -0.12 -0.04 2.40 2.22 1jh4A3 GLN 18 HG3 0.00 0.04 -0.09 -0.04 2.39 2.30 1jh4A3 GLN 18 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1jh4A3 GLN 18 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1jh4A3 GLU 19 H 0.00 0.09 -1.06 -0.55 8.60 7.09 1jh4A3 GLU 19 HA 0.01 0.07 0.54 -0.75 4.29 4.16 1jh4A3 GLU 19 HB2 0.01 0.01 -0.09 -0.04 2.09 1.97 1jh4A3 GLU 19 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 1jh4A3 GLU 19 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 1jh4A3 GLU 19 HG3 0.00 -0.06 -0.07 -0.04 2.34 2.17 1jh4A3 GLN 20 H 0.01 0.19 -0.85 -0.55 8.47 7.27 1jh4A3 GLN 20 HA 0.01 0.29 0.54 -0.75 4.36 4.45 1jh4A3 GLN 20 HB2 0.01 -0.20 0.16 -0.04 2.15 2.08 1jh4A3 GLN 20 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1jh4A3 GLN 20 HG2 0.00 0.55 0.18 -0.04 2.40 3.10 1jh4A3 GLN 20 HG3 0.00 -0.10 0.09 -0.04 2.39 2.34 1jh4A3 GLN 20 HE21 -0.00 -0.09 0.00 -0.04 6.97 6.84 1jh4A3 GLN 20 HE22 0.00 0.13 -0.00 -0.04 7.69 7.78 1jh4A3 LYS 21 H 0.01 0.10 0.02 -0.55 8.42 8.00 1jh4A3 LYS 21 HA 0.03 0.20 0.40 -0.75 4.32 4.20 1jh4A3 LYS 21 HB2 0.02 -0.10 -0.07 -0.04 1.87 1.67 1jh4A3 LYS 21 HB3 0.02 0.26 0.25 -0.04 1.79 2.28 1jh4A3 LYS 21 HG2 0.01 -0.08 0.06 -0.04 1.46 1.42 1jh4A3 LYS 21 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1jh4A3 LYS 21 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 1jh4A3 LYS 21 HD3 0.01 -0.13 0.08 -0.04 1.68 1.60 1jh4A3 LYS 21 HE2 0.02 0.47 0.15 -0.04 2.99 3.58 1jh4A3 LYS 21 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 1jh4A3 GLN 22 H 0.02 0.10 -1.37 -0.55 8.47 6.67 1jh4A3 GLN 22 HA 0.01 0.03 0.30 -0.75 4.36 3.95 1jh4A3 GLN 22 HB2 0.01 -0.09 -0.10 -0.04 2.15 1.93 1jh4A3 GLN 22 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 1jh4A3 GLN 22 HG2 0.01 0.00 -0.02 -0.04 2.40 2.35 1jh4A3 GLN 22 HG3 0.01 -0.00 -0.06 -0.04 2.39 2.30 1jh4A3 GLN 22 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.86 1jh4A3 GLN 22 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 1jh4A3 MET 23 H 0.03 0.24 -0.13 -0.55 8.47 8.06 1jh4A3 MET 23 HA 0.02 0.06 0.37 -0.75 4.52 4.21 1jh4A3 MET 23 HB2 0.07 -0.13 0.15 -0.04 2.15 2.20 1jh4A3 MET 23 HB3 0.06 -0.01 0.05 -0.04 2.03 2.09 1jh4A3 MET 23 HG2 0.02 -0.08 0.07 -0.04 2.63 2.60 1jh4A3 MET 23 HG3 0.03 0.17 0.05 -0.04 2.56 2.77 1jh4A3 MET 23 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1jh4A3 LEU 24 H 0.12 0.17 -0.06 -0.55 8.37 8.05 1jh4A3 LEU 24 HA 0.27 -0.03 0.32 -0.75 4.35 4.15 1jh4A3 LEU 24 HB2 0.29 -0.15 0.08 -0.04 1.64 1.82 1jh4A3 LEU 24 HB3 0.53 -0.02 0.04 -0.04 1.64 2.14 1jh4A3 LEU 24 HG 0.11 0.02 0.03 -0.04 1.64 1.75 1jh4A3 LEU 24 HD13 0.06 0.05 -0.13 -0.04 0.93 0.87 1jh4A3 LEU 24 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 1jh4A3 GLY 25 H 0.03 0.96 0.12 -0.55 8.43 8.99 1jh4A3 GLY 25 HA2 0.02 0.21 0.29 -0.51 4.01 4.02 1jh4A3 GLY 25 HA3 0.04 -0.27 0.30 -0.51 4.01 3.57 1jh4A3 GLU 26 H 0.03 -0.02 0.15 -0.55 8.60 8.22 1jh4A3 GLU 26 HA 0.02 0.17 0.63 -0.75 4.29 4.36 1jh4A3 GLU 26 HB2 0.02 -0.09 0.15 -0.04 2.09 2.13 1jh4A3 GLU 26 HB3 0.02 0.03 0.14 -0.04 1.99 2.13 1jh4A3 GLU 26 HG2 0.02 0.04 0.18 -0.04 2.34 2.54 1jh4A3 GLU 26 HG3 0.02 -0.10 0.11 -0.04 2.34 2.33 1jh4A3 ARG 27 H 0.04 -0.03 0.14 -0.55 8.46 8.05 1jh4A3 ARG 27 HA 0.03 0.30 0.63 -0.75 4.34 4.55 1jh4A3 ARG 27 HB2 0.02 -0.11 -0.15 -0.04 1.90 1.61 1jh4A3 ARG 27 HB3 0.01 0.02 0.05 -0.04 1.80 1.83 1jh4A3 ARG 27 HG2 0.01 0.15 -0.24 -0.04 1.67 1.55 1jh4A3 ARG 27 HG3 -0.00 -0.03 -0.12 -0.04 1.67 1.48 1jh4A3 ARG 27 HD2 0.01 0.16 0.17 -0.04 3.22 3.52 1jh4A3 ARG 27 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1jh4A3 LEU 28 H 0.06 0.05 0.09 -0.55 8.37 8.03 1jh4A3 LEU 28 HA 0.05 0.17 0.58 -0.75 4.35 4.40 1jh4A3 LEU 28 HB2 0.07 -0.02 0.07 -0.04 1.64 1.72 1jh4A3 LEU 28 HB3 0.06 0.03 -0.01 -0.04 1.64 1.67 1jh4A3 LEU 28 HG 0.04 -0.19 0.01 -0.04 1.64 1.46 1jh4A3 LEU 28 HD13 0.03 0.05 -0.22 -0.04 0.93 0.75 1jh4A3 LEU 28 HD23 0.03 0.03 -0.09 -0.04 0.89 0.82 1jh4A3 PHE 29 H 0.20 0.16 -0.13 -0.55 8.34 8.02 1jh4A3 PHE 29 HA 0.03 -0.10 0.37 -0.75 4.62 4.17 1jh4A3 PHE 29 HB2 0.02 0.02 0.03 -0.04 3.15 3.17 1jh4A3 PHE 29 HB3 0.01 0.22 -0.02 -0.04 3.06 3.23 1jh4A3 PHE 29 HD2 0.04 -0.08 0.09 -0.04 7.28 7.29 1jh4A3 PHE 29 HE2 0.07 0.06 -0.04 -0.04 7.38 7.43 1jh4A3 PHE 29 HZ 0.05 0.11 -0.07 -0.04 7.32 7.37 1jh4A3 PRO 30 HA -0.27 0.09 0.32 -0.51 4.44 4.07 1jh4A3 PRO 30 HB2 -0.05 0.10 -0.04 -0.04 2.28 2.25 1jh4A3 PRO 30 HB3 -0.10 0.02 0.02 -0.04 2.02 1.93 1jh4A3 PRO 30 HG2 -0.01 0.10 0.01 -0.04 2.03 2.09 1jh4A3 PRO 30 HG3 -0.05 0.09 -0.01 -0.04 2.03 2.02 1jh4A3 PRO 30 HD2 0.05 0.00 -1.10 -0.04 3.68 2.60 1jh4A3 PRO 30 HD3 0.12 0.18 -0.13 -0.04 3.65 3.78 1jh4A3 LEU 31 H -0.00 0.27 -0.31 -0.55 8.37 7.78 1jh4A3 LEU 31 HA -0.03 0.11 0.42 -0.75 4.35 4.09 1jh4A3 LEU 31 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1jh4A3 LEU 31 HB3 0.00 -0.02 0.00 -0.04 1.64 1.58 1jh4A3 LEU 31 HG 0.00 0.26 0.17 -0.04 1.64 2.03 1jh4A3 LEU 31 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 1jh4A3 LEU 31 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1jh4A3 ILE 32 H 0.06 0.85 -0.06 -0.55 8.25 8.55 1jh4A3 ILE 32 HA 0.05 0.05 0.45 -0.75 4.18 3.98 1jh4A3 ILE 32 HB 0.11 0.04 0.00 -0.04 1.89 2.00 1jh4A3 ILE 32 HG12 0.10 0.04 0.02 -0.04 1.49 1.60 1jh4A3 ILE 32 HG13 0.10 -0.03 -0.14 -0.04 1.21 1.10 1jh4A3 ILE 32 HG23 0.29 -0.00 0.07 -0.04 0.93 1.24 1jh4A3 ILE 32 HD13 0.23 -0.08 -0.21 -0.04 0.88 0.78 1jh4A3 GLN 33 H 0.04 0.76 -0.05 -0.55 8.47 8.68 1jh4A3 GLN 33 HA -0.15 -0.07 0.32 -0.75 4.36 3.71 1jh4A3 GLN 33 HB2 -0.28 0.15 0.19 -0.04 2.15 2.16 1jh4A3 GLN 33 HB3 -0.29 0.05 -0.07 -0.04 2.02 1.67 1jh4A3 GLN 33 HG2 0.30 -0.15 0.06 -0.04 2.40 2.57 1jh4A3 GLN 33 HG3 -1.21 -0.06 -0.06 -0.04 2.39 1.02 1jh4A3 GLN 33 HE21 0.40 -0.10 -0.04 -0.04 6.97 7.19 1jh4A3 GLN 33 HE22 0.10 0.06 -0.03 -0.04 7.69 7.77 1jh4A3 ALA 34 H -0.13 0.24 -0.63 -0.55 8.40 7.34 1jh4A3 ALA 34 HA -0.16 0.01 0.35 -0.75 4.34 3.78 1jh4A3 ALA 34 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 1jh4A3 MET 35 H -0.06 0.33 -0.28 -0.55 8.47 7.91 1jh4A3 MET 35 HA -0.01 0.13 0.80 -0.75 4.52 4.69 1jh4A3 MET 35 HB2 0.04 -0.11 0.17 -0.04 2.15 2.21 1jh4A3 MET 35 HB3 0.03 -0.05 0.01 -0.04 2.03 1.98 1jh4A3 MET 35 HG2 -0.01 0.18 -0.00 -0.04 2.63 2.76 1jh4A3 MET 35 HG3 0.01 -0.12 -0.03 -0.04 2.56 2.38 1jh4A3 MET 35 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 1jh4A3 HIS 36 H 0.11 0.67 0.15 -0.55 8.41 8.79 1jh4A3 HIS 36 HA 0.05 -0.24 0.13 -0.75 4.63 3.81 1jh4A3 HIS 36 HB2 0.02 0.25 -0.43 -0.04 3.26 3.06 1jh4A3 HIS 36 HB3 0.03 -0.02 0.19 -0.04 3.20 3.35 1jh4A3 HIS 36 HD2 0.02 0.01 -0.02 -0.04 6.97 6.93 1jh4A3 HIS 36 HE1 0.15 -0.12 0.03 -0.04 7.75 7.77 1jh4A3 PRO 37 HA 0.05 0.16 0.32 -0.51 4.44 4.47 1jh4A3 PRO 37 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 1jh4A3 PRO 37 HB3 0.04 0.07 0.01 -0.04 2.02 2.10 1jh4A3 PRO 37 HG2 0.05 -0.17 0.06 -0.04 2.03 1.93 1jh4A3 PRO 37 HG3 0.05 0.07 -0.02 -0.04 2.03 2.09 1jh4A3 PRO 37 HD2 0.11 -0.05 0.05 -0.04 3.68 3.75 1jh4A3 PRO 37 HD3 0.07 0.10 -0.14 -0.04 3.65 3.64 1jh4A3 THR 38 H 0.04 -0.01 -0.02 -0.55 8.28 7.74 1jh4A3 THR 38 HA 0.01 0.22 0.66 -0.75 4.39 4.53 1jh4A3 THR 38 HB 0.01 0.09 0.03 -0.04 4.32 4.42 1jh4A3 THR 38 HG23 0.02 -0.00 0.05 -0.04 1.22 1.25 1jh4A3 LEU 39 H 0.02 -0.01 -0.07 -0.55 8.37 7.77 1jh4A3 LEU 39 HA -0.06 0.13 0.40 -0.75 4.35 4.06 1jh4A3 LEU 39 HB2 -0.02 0.13 -0.45 -0.04 1.64 1.25 1jh4A3 LEU 39 HB3 -0.03 -0.10 0.09 -0.04 1.64 1.55 1jh4A3 LEU 39 HG -0.06 0.11 0.09 -0.04 1.64 1.74 1jh4A3 LEU 39 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1jh4A3 LEU 39 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1jh4A3 ALA 40 H -0.01 0.24 -0.01 -0.55 8.40 8.08 1jh4A3 ALA 40 HA 0.19 -0.04 0.25 -0.75 4.34 3.98 1jh4A3 ALA 40 HB3 0.57 0.07 0.05 -0.04 1.41 2.06 1jh4A3 GLY 41 H -0.16 0.12 0.09 -0.55 8.43 7.94 1jh4A3 GLY 41 HA2 -1.11 0.05 0.37 -0.51 4.01 2.81 1jh4A3 GLY 41 HA3 -0.56 0.19 0.38 -0.51 4.01 3.52 1jh4A3 LYS 42 H -0.15 0.71 0.40 -0.55 8.42 8.83 1jh4A3 LYS 42 HA -0.09 0.10 0.50 -0.75 4.32 4.07 1jh4A3 LYS 42 HB2 -0.07 0.09 0.17 -0.04 1.87 2.01 1jh4A3 LYS 42 HB3 -0.04 0.04 -0.01 -0.04 1.79 1.74 1jh4A3 LYS 42 HG2 -0.06 -0.01 0.06 -0.04 1.46 1.42 1jh4A3 LYS 42 HG3 -0.05 0.05 0.03 -0.04 1.46 1.45 1jh4A3 LYS 42 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.59 1jh4A3 LYS 42 HD3 -0.03 -0.08 -0.01 -0.04 1.68 1.52 1jh4A3 LYS 42 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 1jh4A3 LYS 42 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 1jh4A3 ILE 43 H -0.03 0.58 -0.17 -0.55 8.25 8.08 1jh4A3 ILE 43 HA 0.00 0.08 0.29 -0.75 4.18 3.80 1jh4A3 ILE 43 HB 0.03 0.19 -0.02 -0.04 1.89 2.05 1jh4A3 ILE 43 HG12 0.05 -0.05 -0.24 -0.04 1.49 1.21 1jh4A3 ILE 43 HG13 0.02 -0.01 -0.01 -0.04 1.21 1.17 1jh4A3 ILE 43 HG23 0.08 -0.08 -0.29 -0.04 0.93 0.60 1jh4A3 ILE 43 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 1jh4A3 THR 44 H -0.01 0.11 -0.76 -0.55 8.28 7.08 1jh4A3 THR 44 HA 0.04 -0.05 0.23 -0.75 4.39 3.86 1jh4A3 THR 44 HB -0.04 0.47 0.05 -0.04 4.32 4.77 1jh4A3 THR 44 HG23 0.06 -0.08 -0.10 -0.04 1.22 1.06 1jh4A3 GLY 45 H -0.03 0.37 -0.25 -0.55 8.43 7.97 1jh4A3 GLY 45 HA2 -0.01 0.02 0.38 -0.51 4.01 3.88 1jh4A3 GLY 45 HA3 -0.03 0.11 0.32 -0.51 4.01 3.90 1jh4A3 MET 46 H -0.01 0.29 -0.46 -0.55 8.47 7.74 1jh4A3 MET 46 HA -0.02 0.11 0.47 -0.75 4.52 4.31 1jh4A3 MET 46 HB2 -0.01 0.16 0.19 -0.04 2.15 2.45 1jh4A3 MET 46 HB3 -0.02 -0.05 -0.02 -0.04 2.03 1.90 1jh4A3 MET 46 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.52 1jh4A3 MET 46 HG3 -0.03 0.01 -0.01 -0.04 2.56 2.49 1jh4A3 MET 46 HE3 -0.01 -0.04 -0.20 -0.04 2.10 1.80 1jh4A3 LEU 47 H 0.01 0.50 0.07 -0.55 8.37 8.40 1jh4A3 LEU 47 HA 0.00 0.04 0.39 -0.75 4.35 4.03 1jh4A3 LEU 47 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 1jh4A3 LEU 47 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1jh4A3 LEU 47 HG 0.03 -0.06 -0.07 -0.04 1.64 1.51 1jh4A3 LEU 47 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1jh4A3 LEU 47 HD23 0.01 0.09 -0.01 -0.04 0.89 0.94 1jh4A3 LEU 48 H 0.00 0.33 -0.88 -0.55 8.37 7.28 1jh4A3 LEU 48 HA 0.01 -0.11 0.34 -0.75 4.35 3.83 1jh4A3 LEU 48 HB2 -0.00 0.18 0.13 -0.04 1.64 1.91 1jh4A3 LEU 48 HB3 -0.00 0.04 0.14 -0.04 1.64 1.78 1jh4A3 LEU 48 HG 0.01 -0.04 0.13 -0.04 1.64 1.70 1jh4A3 LEU 48 HD13 0.02 0.03 0.01 -0.04 0.93 0.95 1jh4A3 LEU 48 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 1jh4A3 GLU 49 H -0.00 0.23 -1.28 -0.55 8.60 7.00 1jh4A3 GLU 49 HA -0.01 0.08 0.46 -0.75 4.29 4.08 1jh4A3 GLU 49 HB2 -0.01 0.12 0.09 -0.04 2.09 2.25 1jh4A3 GLU 49 HB3 -0.00 -0.07 -0.02 -0.04 1.99 1.86 1jh4A3 GLU 49 HG2 -0.02 0.02 0.09 -0.04 2.34 2.39 1jh4A3 GLU 49 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1jh4A3 ILE 50 H 0.01 0.18 -0.28 -0.55 8.25 7.61 1jh4A3 ILE 50 HA 0.01 0.20 0.89 -0.75 4.18 4.53 1jh4A3 ILE 50 HB 0.01 0.05 0.00 -0.04 1.89 1.92 1jh4A3 ILE 50 HG12 0.03 -0.08 0.08 -0.04 1.49 1.48 1jh4A3 ILE 50 HG13 0.01 -0.01 0.18 -0.04 1.21 1.35 1jh4A3 ILE 50 HG23 0.02 0.03 -0.17 -0.04 0.93 0.77 1jh4A3 ILE 50 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 1jh4A3 ASP 51 H 0.02 0.11 0.16 -0.55 8.40 8.14 1jh4A3 ASP 51 HA 0.01 0.21 0.56 -0.75 4.63 4.66 1jh4A3 ASP 51 HB2 0.02 0.13 0.15 -0.04 2.71 2.96 1jh4A3 ASP 51 HB3 0.02 -0.11 0.13 -0.04 2.70 2.71 1jh4A3 ASN 52 H 0.01 0.28 0.20 -0.55 8.53 8.48 1jh4A3 ASN 52 HA 0.01 0.03 0.35 -0.75 4.76 4.40 1jh4A3 ASN 52 HB2 0.01 0.09 0.16 -0.04 2.88 3.09 1jh4A3 ASN 52 HB3 0.00 0.01 0.11 -0.04 2.79 2.87 1jh4A3 ASN 52 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 1jh4A3 ASN 52 HD22 0.00 0.07 -0.00 -0.04 7.74 7.77 1jh4A3 SER 53 H 0.01 0.02 -0.68 -0.55 8.46 7.26 1jh4A3 SER 53 HA -0.03 0.13 0.45 -0.75 4.49 4.28 1jh4A3 SER 53 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 1jh4A3 SER 53 HB3 0.05 0.05 -0.08 -0.04 3.93 3.91 1jh4A3 GLU 54 H 0.04 0.63 -0.09 -0.55 8.60 8.65 1jh4A3 GLU 54 HA 0.20 0.12 0.54 -0.75 4.29 4.40 1jh4A3 GLU 54 HB2 0.04 0.10 0.14 -0.04 2.09 2.33 1jh4A3 GLU 54 HB3 0.05 0.02 -0.07 -0.04 1.99 1.95 1jh4A3 GLU 54 HG2 0.07 -0.02 0.00 -0.04 2.34 2.35 1jh4A3 GLU 54 HG3 0.03 0.01 0.04 -0.04 2.34 2.39 1jh4A3 LEU 55 H 0.03 0.28 -0.21 -0.55 8.37 7.93 1jh4A3 LEU 55 HA 0.03 0.07 0.32 -0.75 4.35 4.02 1jh4A3 LEU 55 HB2 0.02 0.18 0.04 -0.04 1.64 1.84 1jh4A3 LEU 55 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 1jh4A3 LEU 55 HG 0.03 0.04 -0.10 -0.04 1.64 1.57 1jh4A3 LEU 55 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 1jh4A3 LEU 55 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1jh4A3 LEU 56 H -0.01 0.30 -0.38 -0.55 8.37 7.74 1jh4A3 LEU 56 HA -0.02 0.07 0.38 -0.75 4.35 4.03 1jh4A3 LEU 56 HB2 -0.10 0.10 0.09 -0.04 1.64 1.70 1jh4A3 LEU 56 HB3 -0.11 0.01 -0.03 -0.04 1.64 1.48 1jh4A3 LEU 56 HG -0.04 0.01 0.01 -0.04 1.64 1.58 1jh4A3 LEU 56 HD13 -0.01 0.10 -0.02 -0.04 0.93 0.96 1jh4A3 LEU 56 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 1jh4A3 HIS 57 H 0.02 0.23 -0.45 -0.55 8.41 7.66 1jh4A3 HIS 57 HA -0.00 0.05 0.35 -0.75 4.63 4.28 1jh4A3 HIS 57 HB2 0.00 0.18 0.22 -0.04 3.26 3.62 1jh4A3 HIS 57 HB3 0.00 -0.05 -0.03 -0.04 3.20 3.07 1jh4A3 HIS 57 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.88 1jh4A3 HIS 57 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 1jh4A3 MET 58 H 0.09 0.39 -0.32 -0.55 8.47 8.08 1jh4A3 MET 58 HA 0.04 0.06 0.37 -0.75 4.52 4.24 1jh4A3 MET 58 HB2 0.03 0.23 0.12 -0.04 2.15 2.49 1jh4A3 MET 58 HB3 0.03 -0.11 0.02 -0.04 2.03 1.92 1jh4A3 MET 58 HG2 0.03 -0.06 -0.35 -0.04 2.63 2.21 1jh4A3 MET 58 HG3 0.05 0.27 -0.03 -0.04 2.56 2.82 1jh4A3 MET 58 HE3 0.03 -0.01 -0.33 -0.04 2.10 1.75 1jh4A3 LEU 59 H 0.02 0.45 -0.21 -0.55 8.37 8.08 1jh4A3 LEU 59 HA 0.00 0.01 0.35 -0.75 4.35 3.96 1jh4A3 LEU 59 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.64 1jh4A3 LEU 59 HB3 -0.01 0.12 0.16 -0.04 1.64 1.88 1jh4A3 LEU 59 HG -0.01 0.00 -0.13 -0.04 1.64 1.46 1jh4A3 LEU 59 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1jh4A3 LEU 59 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.77 1jh4A3 GLU 60 H 0.03 0.29 -0.54 -0.55 8.60 7.83 1jh4A3 GLU 60 HA 0.01 0.16 0.85 -0.75 4.29 4.55 1jh4A3 GLU 60 HB2 0.02 -0.06 0.15 -0.04 2.09 2.16 1jh4A3 GLU 60 HB3 0.00 -0.02 -0.00 -0.04 1.99 1.92 1jh4A3 GLU 60 HG2 0.00 -0.07 -0.03 -0.04 2.34 2.21 1jh4A3 GLU 60 HG3 0.07 0.26 0.10 -0.04 2.34 2.73 1jh4A3 SER 61 H 0.04 0.24 -0.39 -0.55 8.46 7.80 1jh4A3 SER 61 HA 0.02 0.15 0.81 -0.75 4.49 4.72 1jh4A3 SER 61 HB2 0.07 0.17 -0.05 -0.04 3.95 4.11 1jh4A3 SER 61 HB3 0.03 -0.28 0.18 -0.04 3.93 3.82 1jh4A3 PRO 62 HA 0.01 0.10 0.42 -0.51 4.44 4.45 1jh4A3 PRO 62 HB2 0.00 0.01 0.00 -0.04 2.28 2.26 1jh4A3 PRO 62 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1jh4A3 PRO 62 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 1jh4A3 PRO 62 HG3 0.00 0.12 0.05 -0.04 2.03 2.15 1jh4A3 PRO 62 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1jh4A3 PRO 62 HD3 0.01 0.25 -0.18 -0.04 3.65 3.69 1jh4A3 GLU 63 H 0.01 0.15 -0.40 -0.55 8.60 7.80 1jh4A3 GLU 63 HA 0.00 0.09 0.36 -0.75 4.29 3.98 1jh4A3 GLU 63 HB2 -0.00 0.04 -0.03 -0.04 2.09 2.05 1jh4A3 GLU 63 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 1jh4A3 GLU 63 HG2 0.00 -0.15 -0.05 -0.04 2.34 2.10 1jh4A3 GLU 63 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 1jh4A3 SER 64 H 0.00 0.29 -0.11 -0.55 8.46 8.10 1jh4A3 SER 64 HA 0.00 0.10 0.58 -0.75 4.49 4.42 1jh4A3 SER 64 HB2 0.01 0.11 0.01 -0.04 3.95 4.04 1jh4A3 SER 64 HB3 0.00 -0.02 0.02 -0.04 3.93 3.88 1jh4A3 LEU 65 H 0.01 0.47 -0.11 -0.55 8.37 8.20 1jh4A3 LEU 65 HA 0.02 -0.02 0.39 -0.75 4.35 3.98 1jh4A3 LEU 65 HB2 0.02 0.33 0.08 -0.04 1.64 2.02 1jh4A3 LEU 65 HB3 0.01 -0.02 0.22 -0.04 1.64 1.81 1jh4A3 LEU 65 HG 0.01 -0.10 -0.23 -0.04 1.64 1.28 1jh4A3 LEU 65 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 1jh4A3 LEU 65 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.59 1jh4A3 ARG 66 H 0.01 0.72 0.06 -0.55 8.46 8.70 1jh4A3 ARG 66 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 1jh4A3 ARG 66 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 1jh4A3 ARG 66 HB3 0.01 0.13 0.07 -0.04 1.80 1.96 1jh4A3 ARG 66 HG2 0.01 -0.08 -0.08 -0.04 1.67 1.48 1jh4A3 ARG 66 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1jh4A3 ARG 66 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 1jh4A3 ARG 66 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 1jh4A3 SER 67 H 0.01 0.24 -0.62 -0.55 8.46 7.54 1jh4A3 SER 67 HA 0.01 0.02 0.36 -0.75 4.49 4.13 1jh4A3 SER 67 HB2 0.00 0.02 0.25 -0.04 3.95 4.18 1jh4A3 SER 67 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.83 1jh4A3 LYS 68 H 0.01 0.55 -0.16 -0.55 8.42 8.27 1jh4A3 LYS 68 HA 0.01 0.08 0.59 -0.75 4.32 4.25 1jh4A3 LYS 68 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 1jh4A3 LYS 68 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 1jh4A3 LYS 68 HG2 0.01 -0.00 0.11 -0.04 1.46 1.54 1jh4A3 LYS 68 HG3 0.02 0.04 0.07 -0.04 1.46 1.55 1jh4A3 LYS 68 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.55 1jh4A3 LYS 68 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1jh4A3 LYS 68 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1jh4A3 LYS 68 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1jh4A3 VAL 69 H 0.02 0.53 0.04 -0.55 8.24 8.29 1jh4A3 VAL 69 HA 0.03 -0.03 0.36 -0.75 4.13 3.73 1jh4A3 VAL 69 HB 0.02 0.03 0.08 -0.04 2.12 2.21 1jh4A3 VAL 69 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1jh4A3 VAL 69 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.89 1jh4A3 ASP 70 H 0.02 0.57 -0.08 -0.55 8.40 8.36 1jh4A3 ASP 70 HA 0.02 -0.00 0.33 -0.75 4.63 4.22 1jh4A3 ASP 70 HB2 0.01 0.02 0.13 -0.04 2.71 2.84 1jh4A3 ASP 70 HB3 0.01 0.03 0.10 -0.04 2.70 2.79 1jh4A3 GLU 71 H 0.01 0.37 -0.31 -0.55 8.60 8.12 1jh4A3 GLU 71 HA 0.02 0.01 0.41 -0.75 4.29 3.97 1jh4A3 GLU 71 HB2 0.01 0.30 0.31 -0.04 2.09 2.68 1jh4A3 GLU 71 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1jh4A3 GLU 71 HG2 0.01 -0.03 0.07 -0.04 2.34 2.36 1jh4A3 GLU 71 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 1jh4A3 ALA 72 H 0.02 0.77 0.01 -0.55 8.40 8.65 1jh4A3 ALA 72 HA 0.02 -0.07 0.39 -0.75 4.34 3.93 1jh4A3 ALA 72 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 1jh4A3 VAL 73 H 0.02 0.77 -0.20 -0.55 8.24 8.29 1jh4A3 VAL 73 HA 0.03 -0.12 0.33 -0.75 4.13 3.61 1jh4A3 VAL 73 HB 0.02 0.27 0.15 -0.04 2.12 2.52 1jh4A3 VAL 73 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.85 1jh4A3 VAL 73 HG23 0.03 -0.05 0.00 -0.04 0.95 0.90 1jh4A3 ALA 74 H 0.02 0.47 -0.36 -0.55 8.40 8.00 1jh4A3 ALA 74 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1jh4A3 ALA 74 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1jh4A3 VAL 75 H 0.03 0.58 0.13 -0.55 8.24 8.43 1jh4A3 VAL 75 HA 0.06 0.04 0.40 -0.75 4.13 3.88 1jh4A3 VAL 75 HB 0.05 0.00 0.09 -0.04 2.12 2.22 1jh4A3 VAL 75 HG13 0.04 0.07 0.09 -0.04 0.97 1.12 1jh4A3 VAL 75 HG23 0.16 -0.01 -0.10 -0.04 0.95 0.96 1jh4A3 LEU 76 H 0.05 0.43 0.14 -0.55 8.37 8.45 1jh4A3 LEU 76 HA 0.08 -0.03 0.39 -0.75 4.35 4.05 1jh4A3 LEU 76 HB2 0.01 -0.06 0.08 -0.04 1.64 1.63 1jh4A3 LEU 76 HB3 0.03 0.19 0.01 -0.04 1.64 1.82 1jh4A3 LEU 76 HG 0.01 -0.05 -0.05 -0.04 1.64 1.50 1jh4A3 LEU 76 HD13 0.02 -0.01 -0.27 -0.04 0.93 0.63 1jh4A3 LEU 76 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.79 1jh4A3 GLN 77 H 0.04 0.33 -0.23 -0.55 8.47 8.06 1jh4A3 GLN 77 HA 0.03 -0.04 0.24 -0.75 4.36 3.84 1jh4A3 GLN 77 HB2 0.02 -0.07 0.19 -0.04 2.15 2.25 1jh4A3 GLN 77 HB3 0.02 0.18 0.09 -0.04 2.02 2.28 1jh4A3 GLN 77 HG2 0.01 -0.03 0.07 -0.04 2.40 2.42 1jh4A3 GLN 77 HG3 0.02 -0.07 0.02 -0.04 2.39 2.31 1jh4A3 GLN 77 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 1jh4A3 GLN 77 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 1jh4A3 ALA 78 H 0.05 0.22 -1.00 -0.55 8.40 7.12 1jh4A3 ALA 78 HA 0.00 0.01 0.52 -0.75 4.34 4.12 1jh4A3 ALA 78 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1jh4A3 HIS 79 H 0.14 0.43 0.12 -0.55 8.41 8.55 1jh4A3 HIS 79 HA -0.00 -0.00 0.48 -0.75 4.63 4.35 1jh4A3 HIS 79 HB2 0.00 0.04 0.24 -0.04 3.26 3.50 1jh4A3 HIS 79 HB3 -0.00 -0.05 0.02 -0.04 3.20 3.13 1jh4A3 HIS 79 HD2 0.00 0.01 -0.14 -0.04 6.97 6.80 1jh4A3 HIS 79 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1jh4A3 GLN 80 H 0.11 0.44 -0.02 -0.55 8.47 8.46 1jh4A3 GLN 80 HA 0.04 0.03 0.52 -0.75 4.36 4.20 1jh4A3 GLN 80 HB2 0.04 -0.02 0.07 -0.04 2.15 2.20 1jh4A3 GLN 80 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 1jh4A3 GLN 80 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 1jh4A3 GLN 80 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.33 1jh4A3 GLN 80 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 1jh4A3 GLN 80 HE22 0.01 -0.00 0.04 -0.04 7.69 7.70 1jh4A3 ALA 81 H 0.02 0.66 -0.30 -0.55 8.40 8.23 1jh4A3 ALA 81 HA 0.01 0.18 0.41 -0.75 4.34 4.18 1jh4A3 ALA 81 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1jh4A3 LYS 82 H 0.01 0.09 -0.37 -0.55 8.42 7.59 1jh4A3 LYS 82 HA 0.00 0.01 0.50 -0.75 4.32 4.08 1jh4A3 LYS 82 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 1jh4A3 LYS 82 HB3 0.00 0.04 0.16 -0.04 1.79 1.95 1jh4A3 LYS 82 HG2 0.00 -0.01 0.03 -0.04 1.46 1.43 1jh4A3 LYS 82 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1jh4A3 LYS 82 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1jh4A3 LYS 82 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.56 1jh4A3 LYS 82 HE2 0.01 0.07 0.05 -0.04 2.99 3.07 1jh4A3 LYS 82 HE3 0.01 -0.00 0.06 -0.04 2.99 3.02 1jh4A3 GLU 83 H 0.00 0.40 0.24 -0.55 8.60 8.69 1jh4A3 GLU 83 HA -0.00 0.17 0.47 -0.75 4.29 4.18 1jh4A3 GLU 83 HB2 -0.00 0.04 0.22 -0.04 2.09 2.31 1jh4A3 GLU 83 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 1jh4A3 GLU 83 HG2 -0.00 0.09 -0.03 -0.04 2.34 2.35 1jh4A3 GLU 83 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 1jh4A3 ALA 84 H -0.00 0.12 0.10 -0.55 8.40 8.07 1jh4A3 ALA 84 HA -0.00 0.11 0.33 -0.75 4.34 4.02 1jh4A3 ALA 84 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1jh4A3 ALA 85 H -0.00 -0.05 -0.81 -0.55 8.40 7.00 1jh4A3 ALA 85 HA -0.00 0.01 0.34 -0.75 4.34 3.93 1jh4A3 ALA 85 HB3 0.00 -0.04 0.01 -0.04 1.41 1.34 1jh4A3 GLN 86 H -0.00 0.21 0.22 -0.55 8.47 8.35 1jh4A3 GLN 86 HA -0.00 0.14 0.50 -0.75 4.36 4.24 1jh4A3 GLN 86 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.21 1jh4A3 GLN 86 HB3 -0.00 0.09 0.11 -0.04 2.02 2.17 1jh4A3 GLN 86 HG2 -0.00 -0.02 0.14 -0.04 2.40 2.48 1jh4A3 GLN 86 HG3 -0.00 -0.03 0.13 -0.04 2.39 2.45 1jh4A3 GLN 86 HE21 -0.00 0.12 0.08 -0.04 6.97 7.13 1jh4A3 GLN 86 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.65 1jh4A3 LYS 87 H -0.00 0.62 -0.18 -0.55 8.42 8.31 1jh4A3 LYS 87 HA -0.00 0.17 0.69 -0.75 4.32 4.42 1jh4A3 LYS 87 HB2 0.00 -0.01 -0.06 -0.04 1.87 1.76 1jh4A3 LYS 87 HB3 0.00 0.03 -0.04 -0.04 1.79 1.75 1jh4A3 LYS 87 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 1jh4A3 LYS 87 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.48 1jh4A3 LYS 87 HD2 -0.00 0.04 -0.00 -0.04 1.69 1.68 1jh4A3 LYS 87 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1jh4A3 LYS 87 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 1jh4A3 LYS 87 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1jh4A3 ALA 88 H -0.00 0.18 0.01 -0.55 8.40 8.04 1jh4A3 ALA 88 HA -0.01 0.06 0.44 -0.75 4.34 4.08 1jh4A3 ALA 88 HB3 -0.01 0.04 0.13 -0.04 1.41 1.52 1jh4A3 VAL 89 H -0.00 0.72 0.27 -0.55 8.24 8.67 1jh4A3 VAL 89 HA -0.01 0.12 0.50 -0.75 4.13 3.99 1jh4A3 VAL 89 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 1jh4A3 VAL 89 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 1jh4A3 VAL 89 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 1jh4A3 ASN 90 H -0.01 0.07 -0.29 -0.55 8.53 7.76 1jh4A3 ASN 90 HA -0.01 0.18 0.65 -0.75 4.76 4.83 1jh4A3 ASN 90 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 1jh4A3 ASN 90 HB3 -0.01 0.04 0.14 -0.04 2.79 2.92 1jh4A3 ASN 90 HD21 -0.01 0.07 0.08 -0.04 7.03 7.13 1jh4A3 ASN 90 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.70 1jh4A3 SER 91 H -0.01 0.18 -0.81 -0.55 8.46 7.27 1jh4A3 SER 91 HA -0.02 0.09 0.44 -0.75 4.49 4.25 1jh4A3 SER 91 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.84 1jh4A3 SER 91 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.88 1jh4A3 ALA 92 H -0.01 0.10 -0.11 -0.55 8.40 7.83 1jh4A3 ALA 92 HA -0.01 0.05 0.43 -0.75 4.34 4.05 1jh4A3 ALA 92 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1jh4A3 THR 93 H -0.01 0.14 0.10 -0.55 8.28 7.96 1jh4A3 THR 93 HA -0.01 0.21 0.78 -0.75 4.39 4.62 1jh4A3 THR 93 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 1jh4A3 THR 93 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 1jh4A3 GLY 94 H -0.01 0.33 -0.10 -0.55 8.43 8.11 1jh4A3 GLY 94 HA2 -0.00 0.14 0.62 -0.51 4.01 4.26 1jh4A3 GLY 94 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 1jh4A3 VAL 95 H -0.00 0.35 -0.43 -0.55 8.24 7.61 1jh4A3 VAL 95 HA -0.00 0.20 0.73 -0.75 4.13 4.31 1jh4A3 VAL 95 HB -0.00 0.03 -0.06 -0.04 2.12 2.05 1jh4A3 VAL 95 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 1jh4A3 VAL 95 HG23 -0.00 -0.00 0.04 -0.04 0.95 0.94 1jh4A3 PRO 96 HA -0.00 -0.05 0.42 -0.51 4.44 4.30 1jh4A3 PRO 96 HB2 -0.00 0.17 -0.03 -0.04 2.28 2.38 1jh4A3 PRO 96 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 1jh4A3 PRO 96 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 1jh4A3 PRO 96 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 1jh4A3 PRO 96 HD2 -0.00 0.05 0.28 -0.04 3.68 3.96 1jh4A3 PRO 96 HD3 -0.00 0.33 0.10 -0.04 3.65 4.04 1jh4A3 THR 97 H -0.00 0.09 0.23 -0.55 8.28 8.06 1jh4A3 THR 97 HA -0.00 0.16 0.63 -0.75 4.39 4.42 1jh4A3 THR 97 HB 0.00 -0.02 -0.03 -0.04 4.32 4.22 1jh4A3 THR 97 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1jh4A3 VAL 98 H -0.00 -0.02 -0.06 -0.55 8.24 7.62 1jh4A3 VAL 98 HA -0.00 0.28 0.72 -0.75 4.13 4.38 1jh4A3 VAL 98 HB -0.00 -0.00 0.05 -0.04 2.12 2.13 1jh4A3 VAL 98 HG13 -0.00 0.01 0.02 -0.04 0.97 0.96 1jh4A3 VAL 98 HG23 0.00 0.02 -0.19 -0.04 0.95 0.74