============================================================================= 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 -2.857 -5.164 -3.318 -99.200 -91.000 HIS 36 0.900 4.460 -6.512 -3.315 -99.200 -91.000 HIS 57 0.900 -3.962 12.182 -13.756 -99.200 -91.000 HIS 79 0.900 0.899 8.813 11.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh4A23 GLY 1 HA2 0.02 -0.04 0.16 -0.51 4.01 3.64 1jh4A23 GLY 1 HA3 0.03 -0.05 0.21 -0.51 4.01 3.69 1jh4A23 PRO 2 HA 0.01 0.16 0.35 -0.51 4.44 4.45 1jh4A23 PRO 2 HB2 -0.00 -0.05 0.23 -0.04 2.28 2.42 1jh4A23 PRO 2 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1jh4A23 PRO 2 HG2 0.00 -0.03 0.05 -0.04 2.03 2.02 1jh4A23 PRO 2 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1jh4A23 PRO 2 HD2 0.01 0.04 0.10 -0.04 3.68 3.79 1jh4A23 PRO 2 HD3 0.01 0.19 0.12 -0.04 3.65 3.93 1jh4A23 LEU 3 H 0.04 0.86 0.02 -0.55 8.37 8.74 1jh4A23 LEU 3 HA 0.01 0.05 0.54 -0.75 4.35 4.19 1jh4A23 LEU 3 HB2 0.05 0.16 0.10 -0.04 1.64 1.90 1jh4A23 LEU 3 HB3 0.04 -0.04 0.23 -0.04 1.64 1.84 1jh4A23 LEU 3 HG 0.02 0.01 0.02 -0.04 1.64 1.64 1jh4A23 LEU 3 HD13 0.01 -0.06 -0.03 -0.04 0.93 0.81 1jh4A23 LEU 3 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 1jh4A23 GLY 4 H -0.01 0.40 0.11 -0.55 8.43 8.38 1jh4A23 GLY 4 HA2 -0.05 0.19 0.54 -0.51 4.01 4.19 1jh4A23 GLY 4 HA3 -0.03 0.02 0.29 -0.51 4.01 3.77 1jh4A23 SER 5 H -0.02 0.13 -0.70 -0.55 8.46 7.33 1jh4A23 SER 5 HA -0.02 0.12 0.60 -0.75 4.49 4.44 1jh4A23 SER 5 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 1jh4A23 SER 5 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 1jh4A23 PRO 6 HA -0.03 0.01 0.32 -0.51 4.44 4.22 1jh4A23 PRO 6 HB2 -0.13 0.02 0.11 -0.04 2.28 2.24 1jh4A23 PRO 6 HB3 -0.10 0.00 0.03 -0.04 2.02 1.91 1jh4A23 PRO 6 HG2 -0.03 0.10 0.08 -0.04 2.03 2.14 1jh4A23 PRO 6 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 1jh4A23 PRO 6 HD2 -0.03 0.34 0.02 -0.04 3.68 3.97 1jh4A23 PRO 6 HD3 -0.01 0.01 0.08 -0.04 3.65 3.69 1jh4A23 LEU 7 H -0.03 0.18 0.30 -0.55 8.37 8.28 1jh4A23 LEU 7 HA -0.04 0.13 0.61 -0.75 4.35 4.30 1jh4A23 LEU 7 HB2 -0.02 0.13 0.19 -0.04 1.64 1.90 1jh4A23 LEU 7 HB3 -0.01 -0.28 -0.00 -0.04 1.64 1.30 1jh4A23 LEU 7 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 1jh4A23 LEU 7 HD13 -0.02 -0.06 0.09 -0.04 0.93 0.90 1jh4A23 LEU 7 HD23 -0.02 0.04 -0.10 -0.04 0.89 0.77 1jh4A23 THR 8 H -0.03 0.21 0.18 -0.55 8.28 8.08 1jh4A23 THR 8 HA -0.01 0.18 0.59 -0.75 4.39 4.40 1jh4A23 THR 8 HB -0.00 0.04 0.06 -0.04 4.32 4.38 1jh4A23 THR 8 HG23 -0.06 0.03 -0.00 -0.04 1.22 1.15 1jh4A23 ALA 9 H -0.01 0.07 0.04 -0.55 8.40 7.95 1jh4A23 ALA 9 HA 0.00 0.14 0.43 -0.75 4.34 4.16 1jh4A23 ALA 9 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 1jh4A23 SER 10 H -0.00 0.09 -0.09 -0.55 8.46 7.91 1jh4A23 SER 10 HA 0.00 0.07 0.27 -0.75 4.49 4.08 1jh4A23 SER 10 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.89 1jh4A23 SER 10 HB3 0.00 0.08 -0.01 -0.04 3.93 3.96 1jh4A23 MET 11 H 0.00 0.02 -0.92 -0.55 8.47 7.02 1jh4A23 MET 11 HA 0.02 0.05 0.36 -0.75 4.52 4.19 1jh4A23 MET 11 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 1jh4A23 MET 11 HB3 0.04 -0.04 -0.02 -0.04 2.03 1.97 1jh4A23 MET 11 HG2 0.01 0.07 0.04 -0.04 2.63 2.71 1jh4A23 MET 11 HG3 0.03 -0.09 -0.04 -0.04 2.56 2.41 1jh4A23 MET 11 HE3 0.10 -0.02 -0.02 -0.04 2.10 2.13 1jh4A23 LEU 12 H 0.01 0.42 -0.16 -0.55 8.37 8.10 1jh4A23 LEU 12 HA 0.02 0.16 0.48 -0.75 4.35 4.26 1jh4A23 LEU 12 HB2 0.01 0.12 0.25 -0.04 1.64 1.99 1jh4A23 LEU 12 HB3 0.01 -0.05 0.12 -0.04 1.64 1.68 1jh4A23 LEU 12 HG 0.01 -0.06 0.02 -0.04 1.64 1.57 1jh4A23 LEU 12 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1jh4A23 LEU 12 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1jh4A23 ALA 13 H 0.01 0.28 -0.08 -0.55 8.40 8.06 1jh4A23 ALA 13 HA 0.01 0.10 0.42 -0.75 4.34 4.11 1jh4A23 ALA 13 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1jh4A23 SER 14 H 0.01 0.24 -1.35 -0.55 8.46 6.81 1jh4A23 SER 14 HA 0.01 0.04 0.74 -0.75 4.49 4.52 1jh4A23 SER 14 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 1jh4A23 SER 14 HB3 0.02 0.22 0.19 -0.04 3.93 4.32 1jh4A23 ALA 15 H 0.01 0.38 -0.18 -0.55 8.40 8.07 1jh4A23 ALA 15 HA 0.01 0.05 0.78 -0.75 4.34 4.42 1jh4A23 ALA 15 HB3 0.01 -0.01 0.14 -0.04 1.41 1.50 1jh4A23 PRO 16 HA 0.00 0.08 0.29 -0.51 4.44 4.30 1jh4A23 PRO 16 HB2 0.00 -0.18 -0.02 -0.04 2.28 2.04 1jh4A23 PRO 16 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1jh4A23 PRO 16 HG2 0.00 -0.01 0.06 -0.04 2.03 2.05 1jh4A23 PRO 16 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1jh4A23 PRO 16 HD2 0.01 0.13 0.25 -0.04 3.68 4.03 1jh4A23 PRO 16 HD3 0.01 0.16 0.14 -0.04 3.65 3.91 1jh4A23 PRO 17 HA 0.00 0.13 0.37 -0.51 4.44 4.43 1jh4A23 PRO 17 HB2 0.00 -0.11 0.15 -0.04 2.28 2.28 1jh4A23 PRO 17 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1jh4A23 PRO 17 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1jh4A23 PRO 17 HG3 0.00 0.08 0.10 -0.04 2.03 2.18 1jh4A23 PRO 17 HD2 0.00 0.06 0.20 -0.04 3.68 3.91 1jh4A23 PRO 17 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1jh4A23 GLN 18 H 0.00 0.12 -0.04 -0.55 8.47 8.00 1jh4A23 GLN 18 HA 0.00 0.10 0.48 -0.75 4.36 4.18 1jh4A23 GLN 18 HB2 0.00 0.02 0.08 -0.04 2.15 2.20 1jh4A23 GLN 18 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 1jh4A23 GLN 18 HG2 0.00 -0.05 -0.09 -0.04 2.40 2.22 1jh4A23 GLN 18 HG3 0.00 0.03 -0.11 -0.04 2.39 2.27 1jh4A23 GLN 18 HE21 0.00 -0.08 0.03 -0.04 6.97 6.88 1jh4A23 GLN 18 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 1jh4A23 GLU 19 H 0.00 0.08 -0.78 -0.55 8.60 7.35 1jh4A23 GLU 19 HA 0.00 0.06 0.50 -0.75 4.29 4.10 1jh4A23 GLU 19 HB2 0.01 0.06 -0.06 -0.04 2.09 2.06 1jh4A23 GLU 19 HB3 0.01 0.01 0.15 -0.04 1.99 2.11 1jh4A23 GLU 19 HG2 0.00 -0.11 -0.14 -0.04 2.34 2.05 1jh4A23 GLU 19 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1jh4A23 GLN 20 H 0.00 0.26 -0.98 -0.55 8.47 7.20 1jh4A23 GLN 20 HA 0.01 0.29 0.51 -0.75 4.36 4.42 1jh4A23 GLN 20 HB2 0.01 -0.08 0.13 -0.04 2.15 2.17 1jh4A23 GLN 20 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1jh4A23 GLN 20 HG2 0.00 0.37 0.14 -0.04 2.40 2.87 1jh4A23 GLN 20 HG3 0.00 -0.09 0.11 -0.04 2.39 2.36 1jh4A23 GLN 20 HE21 0.00 -0.04 0.05 -0.04 6.97 6.93 1jh4A23 GLN 20 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 1jh4A23 LYS 21 H 0.01 0.11 0.04 -0.55 8.42 8.02 1jh4A23 LYS 21 HA 0.02 0.19 0.41 -0.75 4.32 4.19 1jh4A23 LYS 21 HB2 0.00 -0.10 -0.02 -0.04 1.87 1.71 1jh4A23 LYS 21 HB3 0.01 0.28 0.29 -0.04 1.79 2.33 1jh4A23 LYS 21 HG2 0.01 -0.11 0.11 -0.04 1.46 1.43 1jh4A23 LYS 21 HG3 0.00 -0.10 0.05 -0.04 1.46 1.38 1jh4A23 LYS 21 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 1jh4A23 LYS 21 HD3 0.02 0.17 0.04 -0.04 1.68 1.87 1jh4A23 LYS 21 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1jh4A23 LYS 21 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1jh4A23 GLN 22 H 0.01 0.11 -1.39 -0.55 8.47 6.65 1jh4A23 GLN 22 HA -0.00 0.03 0.30 -0.75 4.36 3.93 1jh4A23 GLN 22 HB2 0.01 -0.02 -0.14 -0.04 2.15 1.96 1jh4A23 GLN 22 HB3 0.00 0.03 -0.11 -0.04 2.02 1.91 1jh4A23 GLN 22 HG2 -0.00 -0.00 -0.03 -0.04 2.40 2.32 1jh4A23 GLN 22 HG3 0.00 -0.04 -0.06 -0.04 2.39 2.25 1jh4A23 GLN 22 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1jh4A23 GLN 22 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1jh4A23 MET 23 H 0.02 0.25 -0.18 -0.55 8.47 8.02 1jh4A23 MET 23 HA 0.00 0.06 0.43 -0.75 4.52 4.25 1jh4A23 MET 23 HB2 0.06 -0.12 0.14 -0.04 2.15 2.20 1jh4A23 MET 23 HB3 0.06 -0.03 0.04 -0.04 2.03 2.07 1jh4A23 MET 23 HG2 0.02 -0.07 -0.01 -0.04 2.63 2.53 1jh4A23 MET 23 HG3 0.03 0.21 0.06 -0.04 2.56 2.81 1jh4A23 MET 23 HE3 0.02 -0.02 -0.00 -0.04 2.10 2.06 1jh4A23 LEU 24 H 0.10 0.16 -0.06 -0.55 8.37 8.03 1jh4A23 LEU 24 HA 0.07 -0.02 0.30 -0.75 4.35 3.95 1jh4A23 LEU 24 HB2 0.17 0.04 0.09 -0.04 1.64 1.91 1jh4A23 LEU 24 HB3 0.56 -0.11 0.00 -0.04 1.64 2.06 1jh4A23 LEU 24 HG 0.19 -0.03 0.03 -0.04 1.64 1.79 1jh4A23 LEU 24 HD13 0.07 0.04 -0.05 -0.04 0.93 0.95 1jh4A23 LEU 24 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 1jh4A23 GLY 25 H -0.06 0.84 0.24 -0.55 8.43 8.91 1jh4A23 GLY 25 HA2 -0.03 0.16 0.28 -0.51 4.01 3.91 1jh4A23 GLY 25 HA3 -0.03 -0.25 0.30 -0.51 4.01 3.52 1jh4A23 GLU 26 H -0.00 -0.03 0.14 -0.55 8.60 8.16 1jh4A23 GLU 26 HA 0.00 0.17 0.61 -0.75 4.29 4.32 1jh4A23 GLU 26 HB2 -0.00 -0.15 0.16 -0.04 2.09 2.06 1jh4A23 GLU 26 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 1jh4A23 GLU 26 HG2 -0.01 0.07 0.12 -0.04 2.34 2.48 1jh4A23 GLU 26 HG3 -0.01 -0.09 0.11 -0.04 2.34 2.31 1jh4A23 ARG 27 H 0.02 -0.02 0.12 -0.55 8.46 8.02 1jh4A23 ARG 27 HA 0.05 0.29 0.60 -0.75 4.34 4.53 1jh4A23 ARG 27 HB2 0.01 -0.03 -0.28 -0.04 1.90 1.56 1jh4A23 ARG 27 HB3 0.02 0.01 -0.05 -0.04 1.80 1.73 1jh4A23 ARG 27 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.62 1jh4A23 ARG 27 HG3 0.02 -0.06 0.10 -0.04 1.67 1.69 1jh4A23 ARG 27 HD2 0.02 -0.01 0.06 -0.04 3.22 3.26 1jh4A23 ARG 27 HD3 0.02 0.28 0.01 -0.04 3.22 3.50 1jh4A23 LEU 28 H 0.05 0.07 0.05 -0.55 8.37 7.99 1jh4A23 LEU 28 HA 0.05 0.14 0.51 -0.75 4.35 4.30 1jh4A23 LEU 28 HB2 0.03 -0.03 0.14 -0.04 1.64 1.75 1jh4A23 LEU 28 HB3 0.06 0.02 -0.07 -0.04 1.64 1.61 1jh4A23 LEU 28 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 1jh4A23 LEU 28 HD13 0.00 0.04 -0.04 -0.04 0.93 0.89 1jh4A23 LEU 28 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 1jh4A23 PHE 29 H 0.19 0.14 -0.15 -0.55 8.34 7.97 1jh4A23 PHE 29 HA 0.03 0.05 0.26 -0.75 4.62 4.20 1jh4A23 PHE 29 HB2 0.01 -0.01 -0.06 -0.04 3.15 3.05 1jh4A23 PHE 29 HB3 0.02 0.12 -0.08 -0.04 3.06 3.08 1jh4A23 PHE 29 HD2 0.04 -0.01 -0.20 -0.04 7.28 7.07 1jh4A23 PHE 29 HE2 0.04 -0.13 -0.09 -0.04 7.38 7.16 1jh4A23 PHE 29 HZ 0.03 0.04 -0.04 -0.04 7.32 7.30 1jh4A23 PRO 30 HA -0.08 0.10 0.30 -0.51 4.44 4.25 1jh4A23 PRO 30 HB2 0.01 0.10 -0.05 -0.04 2.28 2.30 1jh4A23 PRO 30 HB3 -0.02 -0.00 0.02 -0.04 2.02 1.98 1jh4A23 PRO 30 HG2 0.04 0.09 -0.01 -0.04 2.03 2.11 1jh4A23 PRO 30 HG3 0.04 0.05 -0.02 -0.04 2.03 2.06 1jh4A23 PRO 30 HD2 0.10 -0.03 -1.14 -0.04 3.68 2.57 1jh4A23 PRO 30 HD3 0.19 0.15 -0.13 -0.04 3.65 3.81 1jh4A23 LEU 31 H 0.03 0.29 -0.26 -0.55 8.37 7.89 1jh4A23 LEU 31 HA -0.01 0.10 0.44 -0.75 4.35 4.12 1jh4A23 LEU 31 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 1jh4A23 LEU 31 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1jh4A23 LEU 31 HG 0.02 0.15 0.13 -0.04 1.64 1.89 1jh4A23 LEU 31 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1jh4A23 LEU 31 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1jh4A23 ILE 32 H 0.07 0.88 -0.01 -0.55 8.25 8.64 1jh4A23 ILE 32 HA 0.05 0.04 0.44 -0.75 4.18 3.96 1jh4A23 ILE 32 HB 0.10 -0.01 0.03 -0.04 1.89 1.98 1jh4A23 ILE 32 HG12 0.09 0.03 0.02 -0.04 1.49 1.59 1jh4A23 ILE 32 HG13 0.13 -0.04 -0.10 -0.04 1.21 1.16 1jh4A23 ILE 32 HG23 0.27 0.10 0.09 -0.04 0.93 1.34 1jh4A23 ILE 32 HD13 0.23 -0.05 -0.26 -0.04 0.88 0.76 1jh4A23 GLN 33 H -0.00 0.75 -0.12 -0.55 8.47 8.55 1jh4A23 GLN 33 HA -0.38 -0.09 0.31 -0.75 4.36 3.44 1jh4A23 GLN 33 HB2 -0.18 0.14 0.17 -0.04 2.15 2.23 1jh4A23 GLN 33 HB3 -0.30 0.04 -0.06 -0.04 2.02 1.65 1jh4A23 GLN 33 HG2 -0.30 -0.19 0.03 -0.04 2.40 1.90 1jh4A23 GLN 33 HG3 -0.51 -0.06 -0.23 -0.04 2.39 1.55 1jh4A23 GLN 33 HE21 -0.25 0.02 0.02 -0.04 6.97 6.72 1jh4A23 GLN 33 HE22 -0.11 0.03 0.04 -0.04 7.69 7.61 1jh4A23 ALA 34 H -0.12 0.26 -0.57 -0.55 8.40 7.42 1jh4A23 ALA 34 HA -0.15 0.01 0.32 -0.75 4.34 3.77 1jh4A23 ALA 34 HB3 -0.06 0.04 0.08 -0.04 1.41 1.43 1jh4A23 MET 35 H -0.06 0.29 -0.29 -0.55 8.47 7.86 1jh4A23 MET 35 HA -0.01 0.14 0.79 -0.75 4.52 4.68 1jh4A23 MET 35 HB2 0.03 -0.07 0.18 -0.04 2.15 2.25 1jh4A23 MET 35 HB3 0.03 -0.05 -0.02 -0.04 2.03 1.95 1jh4A23 MET 35 HG2 -0.01 0.04 -0.17 -0.04 2.63 2.45 1jh4A23 MET 35 HG3 0.01 -0.04 -0.03 -0.04 2.56 2.45 1jh4A23 MET 35 HE3 0.01 0.03 0.01 -0.04 2.10 2.10 1jh4A23 HIS 36 H 0.09 0.68 0.16 -0.55 8.41 8.79 1jh4A23 HIS 36 HA 0.03 -0.25 0.13 -0.75 4.63 3.79 1jh4A23 HIS 36 HB2 0.00 0.25 -0.47 -0.04 3.26 3.00 1jh4A23 HIS 36 HB3 0.01 -0.02 0.19 -0.04 3.20 3.34 1jh4A23 HIS 36 HD2 -0.01 0.09 0.02 -0.04 6.97 7.02 1jh4A23 HIS 36 HE1 -0.10 -0.13 0.04 -0.04 7.75 7.51 1jh4A23 PRO 37 HA 0.05 0.16 0.30 -0.51 4.44 4.44 1jh4A23 PRO 37 HB2 0.04 0.02 0.06 -0.04 2.28 2.35 1jh4A23 PRO 37 HB3 0.04 0.08 0.04 -0.04 2.02 2.13 1jh4A23 PRO 37 HG2 0.06 -0.18 0.03 -0.04 2.03 1.90 1jh4A23 PRO 37 HG3 0.04 0.08 0.00 -0.04 2.03 2.12 1jh4A23 PRO 37 HD2 0.11 -0.04 0.05 -0.04 3.68 3.76 1jh4A23 PRO 37 HD3 0.07 0.12 -0.17 -0.04 3.65 3.62 1jh4A23 THR 38 H 0.04 -0.03 -0.05 -0.55 8.28 7.69 1jh4A23 THR 38 HA 0.01 0.29 0.82 -0.75 4.39 4.75 1jh4A23 THR 38 HB 0.01 0.11 0.02 -0.04 4.32 4.42 1jh4A23 THR 38 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1jh4A23 LEU 39 H 0.04 0.06 -0.04 -0.55 8.37 7.88 1jh4A23 LEU 39 HA -0.01 0.22 0.53 -0.75 4.35 4.33 1jh4A23 LEU 39 HB2 0.01 0.02 -0.09 -0.04 1.64 1.54 1jh4A23 LEU 39 HB3 0.01 -0.28 -0.00 -0.04 1.64 1.33 1jh4A23 LEU 39 HG -0.01 0.29 -0.12 -0.04 1.64 1.76 1jh4A23 LEU 39 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.86 1jh4A23 LEU 39 HD23 -0.02 0.01 0.10 -0.04 0.89 0.94 1jh4A23 ALA 40 H 0.08 0.35 0.02 -0.55 8.40 8.30 1jh4A23 ALA 40 HA 0.27 0.02 0.31 -0.75 4.34 4.18 1jh4A23 ALA 40 HB3 0.50 0.07 0.01 -0.04 1.41 1.96 1jh4A23 GLY 41 H 0.28 0.17 -0.12 -0.55 8.43 8.21 1jh4A23 GLY 41 HA2 -1.06 0.07 0.37 -0.51 4.01 2.89 1jh4A23 GLY 41 HA3 -0.31 0.11 0.25 -0.51 4.01 3.55 1jh4A23 LYS 42 H -0.02 0.06 -0.37 -0.55 8.42 7.54 1jh4A23 LYS 42 HA -0.06 0.15 0.60 -0.75 4.32 4.26 1jh4A23 LYS 42 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1jh4A23 LYS 42 HB3 -0.01 0.05 -0.06 -0.04 1.79 1.73 1jh4A23 LYS 42 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.40 1jh4A23 LYS 42 HG3 -0.03 -0.01 -0.04 -0.04 1.46 1.34 1jh4A23 LYS 42 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1jh4A23 LYS 42 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 1jh4A23 LYS 42 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1jh4A23 LYS 42 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1jh4A23 ILE 43 H 0.02 0.86 0.04 -0.55 8.25 8.63 1jh4A23 ILE 43 HA 0.02 0.03 0.36 -0.75 4.18 3.83 1jh4A23 ILE 43 HB 0.08 0.20 0.06 -0.04 1.89 2.19 1jh4A23 ILE 43 HG12 0.05 0.03 -0.03 -0.04 1.49 1.50 1jh4A23 ILE 43 HG13 0.03 -0.01 0.01 -0.04 1.21 1.20 1jh4A23 ILE 43 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 1jh4A23 ILE 43 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 1jh4A23 THR 44 H 0.01 0.44 -0.37 -0.55 8.28 7.81 1jh4A23 THR 44 HA 0.02 -0.07 0.29 -0.75 4.39 3.87 1jh4A23 THR 44 HB -0.12 0.23 0.05 -0.04 4.32 4.44 1jh4A23 THR 44 HG23 -0.02 -0.08 -0.07 -0.04 1.22 1.02 1jh4A23 GLY 45 H -0.06 0.31 -0.21 -0.55 8.43 7.93 1jh4A23 GLY 45 HA2 -0.04 0.01 0.36 -0.51 4.01 3.84 1jh4A23 GLY 45 HA3 -0.04 0.08 0.32 -0.51 4.01 3.85 1jh4A23 MET 46 H -0.02 0.31 -0.61 -0.55 8.47 7.61 1jh4A23 MET 46 HA -0.03 0.07 0.45 -0.75 4.52 4.25 1jh4A23 MET 46 HB2 -0.00 0.14 0.24 -0.04 2.15 2.48 1jh4A23 MET 46 HB3 -0.01 -0.08 0.12 -0.04 2.03 2.02 1jh4A23 MET 46 HG2 -0.03 0.02 0.03 -0.04 2.63 2.60 1jh4A23 MET 46 HG3 -0.01 0.01 0.01 -0.04 2.56 2.53 1jh4A23 MET 46 HE3 0.01 -0.03 -0.28 -0.04 2.10 1.75 1jh4A23 LEU 47 H -0.00 0.43 0.14 -0.55 8.37 8.39 1jh4A23 LEU 47 HA -0.01 0.06 0.42 -0.75 4.35 4.06 1jh4A23 LEU 47 HB2 0.01 -0.00 0.02 -0.04 1.64 1.63 1jh4A23 LEU 47 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1jh4A23 LEU 47 HG 0.02 -0.03 -0.05 -0.04 1.64 1.53 1jh4A23 LEU 47 HD13 0.01 0.00 -0.33 -0.04 0.93 0.57 1jh4A23 LEU 47 HD23 0.01 0.02 0.05 -0.04 0.89 0.92 1jh4A23 LEU 48 H -0.01 0.46 -0.67 -0.55 8.37 7.60 1jh4A23 LEU 48 HA -0.02 -0.10 0.33 -0.75 4.35 3.80 1jh4A23 LEU 48 HB2 -0.02 0.16 0.11 -0.04 1.64 1.85 1jh4A23 LEU 48 HB3 -0.02 0.05 0.12 -0.04 1.64 1.74 1jh4A23 LEU 48 HG -0.02 -0.05 0.10 -0.04 1.64 1.63 1jh4A23 LEU 48 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1jh4A23 LEU 48 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 1jh4A23 GLU 49 H -0.02 0.20 -1.35 -0.55 8.60 6.88 1jh4A23 GLU 49 HA -0.02 0.08 0.49 -0.75 4.29 4.09 1jh4A23 GLU 49 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.09 1jh4A23 GLU 49 HB3 -0.03 0.09 0.10 -0.04 1.99 2.12 1jh4A23 GLU 49 HG2 -0.02 0.05 0.06 -0.04 2.34 2.39 1jh4A23 GLU 49 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.22 1jh4A23 ILE 50 H -0.02 0.19 -0.33 -0.55 8.25 7.54 1jh4A23 ILE 50 HA -0.02 0.20 0.90 -0.75 4.18 4.52 1jh4A23 ILE 50 HB -0.02 0.08 0.03 -0.04 1.89 1.94 1jh4A23 ILE 50 HG12 -0.03 -0.08 0.09 -0.04 1.49 1.44 1jh4A23 ILE 50 HG13 -0.02 -0.02 0.19 -0.04 1.21 1.33 1jh4A23 ILE 50 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 1jh4A23 ILE 50 HD13 -0.00 0.02 0.00 -0.04 0.88 0.86 1jh4A23 ASP 51 H -0.03 0.11 0.17 -0.55 8.40 8.10 1jh4A23 ASP 51 HA -0.03 0.21 0.57 -0.75 4.63 4.63 1jh4A23 ASP 51 HB2 -0.04 0.03 0.19 -0.04 2.71 2.85 1jh4A23 ASP 51 HB3 -0.05 -0.18 0.05 -0.04 2.70 2.49 1jh4A23 ASN 52 H -0.03 0.27 0.20 -0.55 8.53 8.42 1jh4A23 ASN 52 HA -0.04 0.05 0.35 -0.75 4.76 4.37 1jh4A23 ASN 52 HB2 -0.02 0.09 0.15 -0.04 2.88 3.06 1jh4A23 ASN 52 HB3 -0.03 -0.00 0.10 -0.04 2.79 2.82 1jh4A23 ASN 52 HD21 -0.01 -0.01 0.07 -0.04 7.03 7.03 1jh4A23 ASN 52 HD22 -0.01 0.07 0.00 -0.04 7.74 7.77 1jh4A23 SER 53 H -0.08 0.01 -0.62 -0.55 8.46 7.22 1jh4A23 SER 53 HA -0.15 0.14 0.45 -0.75 4.49 4.18 1jh4A23 SER 53 HB2 -0.06 0.00 0.04 -0.04 3.95 3.89 1jh4A23 SER 53 HB3 -0.13 0.01 -0.04 -0.04 3.93 3.74 1jh4A23 GLU 54 H -0.16 0.48 -0.10 -0.55 8.60 8.26 1jh4A23 GLU 54 HA -0.41 0.12 0.52 -0.75 4.29 3.77 1jh4A23 GLU 54 HB2 -0.08 -0.03 0.18 -0.04 2.09 2.12 1jh4A23 GLU 54 HB3 -0.05 0.04 -0.06 -0.04 1.99 1.89 1jh4A23 GLU 54 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 1jh4A23 GLU 54 HG3 -0.01 0.03 0.03 -0.04 2.34 2.36 1jh4A23 LEU 55 H -0.09 0.34 -0.14 -0.55 8.37 7.93 1jh4A23 LEU 55 HA -0.02 0.08 0.34 -0.75 4.35 3.99 1jh4A23 LEU 55 HB2 -0.04 0.08 0.04 -0.04 1.64 1.68 1jh4A23 LEU 55 HB3 -0.01 0.01 -0.12 -0.04 1.64 1.47 1jh4A23 LEU 55 HG -0.00 0.04 -0.06 -0.04 1.64 1.58 1jh4A23 LEU 55 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.75 1jh4A23 LEU 55 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1jh4A23 LEU 56 H -0.11 0.27 -0.49 -0.55 8.37 7.50 1jh4A23 LEU 56 HA 0.01 0.06 0.39 -0.75 4.35 4.06 1jh4A23 LEU 56 HB2 -0.07 0.11 0.08 -0.04 1.64 1.72 1jh4A23 LEU 56 HB3 0.04 -0.01 -0.00 -0.04 1.64 1.63 1jh4A23 LEU 56 HG -0.03 0.05 0.04 -0.04 1.64 1.66 1jh4A23 LEU 56 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 1jh4A23 LEU 56 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1jh4A23 HIS 57 H -0.10 0.26 -0.49 -0.55 8.41 7.53 1jh4A23 HIS 57 HA 0.00 0.06 0.38 -0.75 4.63 4.32 1jh4A23 HIS 57 HB2 0.00 0.22 0.16 -0.04 3.26 3.61 1jh4A23 HIS 57 HB3 0.00 -0.06 0.02 -0.04 3.20 3.12 1jh4A23 HIS 57 HD2 0.00 -0.05 0.00 -0.04 6.97 6.88 1jh4A23 HIS 57 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 1jh4A23 MET 58 H 0.07 0.33 -0.35 -0.55 8.47 7.97 1jh4A23 MET 58 HA 0.05 0.07 0.36 -0.75 4.52 4.24 1jh4A23 MET 58 HB2 0.02 0.22 0.11 -0.04 2.15 2.47 1jh4A23 MET 58 HB3 0.02 -0.08 0.02 -0.04 2.03 1.96 1jh4A23 MET 58 HG2 0.04 -0.03 -0.20 -0.04 2.63 2.39 1jh4A23 MET 58 HG3 0.03 0.11 0.01 -0.04 2.56 2.67 1jh4A23 MET 58 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1jh4A23 LEU 59 H 0.04 0.32 -0.27 -0.55 8.37 7.91 1jh4A23 LEU 59 HA 0.02 0.03 0.34 -0.75 4.35 3.98 1jh4A23 LEU 59 HB2 0.02 0.06 -0.05 -0.04 1.64 1.63 1jh4A23 LEU 59 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 1jh4A23 LEU 59 HG 0.03 0.08 0.21 -0.04 1.64 1.92 1jh4A23 LEU 59 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 1jh4A23 LEU 59 HD23 0.02 -0.06 -0.01 -0.04 0.89 0.80 1jh4A23 GLU 60 H 0.05 0.26 -0.54 -0.55 8.60 7.83 1jh4A23 GLU 60 HA 0.01 0.14 0.78 -0.75 4.29 4.47 1jh4A23 GLU 60 HB2 0.01 -0.06 0.15 -0.04 2.09 2.16 1jh4A23 GLU 60 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 1jh4A23 GLU 60 HG2 0.07 0.13 0.15 -0.04 2.34 2.65 1jh4A23 GLU 60 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.20 1jh4A23 SER 61 H 0.03 0.28 -0.55 -0.55 8.46 7.67 1jh4A23 SER 61 HA 0.01 0.15 0.80 -0.75 4.49 4.69 1jh4A23 SER 61 HB2 0.03 0.31 0.05 -0.04 3.95 4.30 1jh4A23 SER 61 HB3 0.01 -0.34 0.14 -0.04 3.93 3.70 1jh4A23 PRO 62 HA 0.01 0.12 0.40 -0.51 4.44 4.46 1jh4A23 PRO 62 HB2 0.00 -0.01 0.03 -0.04 2.28 2.27 1jh4A23 PRO 62 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1jh4A23 PRO 62 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1jh4A23 PRO 62 HG3 0.00 0.12 0.05 -0.04 2.03 2.16 1jh4A23 PRO 62 HD2 0.00 0.07 0.14 -0.04 3.68 3.85 1jh4A23 PRO 62 HD3 0.01 0.25 -0.19 -0.04 3.65 3.68 1jh4A23 GLU 63 H 0.01 0.16 -0.23 -0.55 8.60 7.99 1jh4A23 GLU 63 HA 0.01 0.10 0.38 -0.75 4.29 4.02 1jh4A23 GLU 63 HB2 0.00 0.05 -0.02 -0.04 2.09 2.08 1jh4A23 GLU 63 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 1jh4A23 GLU 63 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 1jh4A23 GLU 63 HG3 0.01 -0.17 -0.01 -0.04 2.34 2.13 1jh4A23 SER 64 H 0.01 0.16 -0.14 -0.55 8.46 7.95 1jh4A23 SER 64 HA 0.02 0.07 0.48 -0.75 4.49 4.30 1jh4A23 SER 64 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 1jh4A23 SER 64 HB3 0.04 0.11 -0.04 -0.04 3.93 3.99 1jh4A23 LEU 65 H 0.02 0.60 -0.16 -0.55 8.37 8.28 1jh4A23 LEU 65 HA 0.02 -0.05 0.40 -0.75 4.35 3.97 1jh4A23 LEU 65 HB2 0.02 0.17 0.06 -0.04 1.64 1.84 1jh4A23 LEU 65 HB3 0.01 0.03 0.26 -0.04 1.64 1.90 1jh4A23 LEU 65 HG 0.01 0.06 -0.11 -0.04 1.64 1.55 1jh4A23 LEU 65 HD13 0.01 0.00 -0.14 -0.04 0.93 0.75 1jh4A23 LEU 65 HD23 0.02 -0.04 -0.07 -0.04 0.89 0.75 1jh4A23 ARG 66 H 0.01 0.74 -0.01 -0.55 8.46 8.65 1jh4A23 ARG 66 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 1jh4A23 ARG 66 HB2 0.01 0.14 0.12 -0.04 1.90 2.12 1jh4A23 ARG 66 HB3 0.01 -0.04 0.02 -0.04 1.80 1.74 1jh4A23 ARG 66 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 1jh4A23 ARG 66 HG3 0.00 0.03 0.03 -0.04 1.67 1.70 1jh4A23 ARG 66 HD2 0.01 -0.00 0.00 -0.04 3.22 3.18 1jh4A23 ARG 66 HD3 0.01 -0.05 0.01 -0.04 3.22 3.14 1jh4A23 SER 67 H 0.01 0.28 -0.54 -0.55 8.46 7.67 1jh4A23 SER 67 HA 0.01 0.01 0.35 -0.75 4.49 4.11 1jh4A23 SER 67 HB2 0.01 0.08 0.24 -0.04 3.95 4.24 1jh4A23 SER 67 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 1jh4A23 LYS 68 H 0.01 0.46 -0.17 -0.55 8.42 8.17 1jh4A23 LYS 68 HA 0.01 0.08 0.58 -0.75 4.32 4.23 1jh4A23 LYS 68 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1jh4A23 LYS 68 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 1jh4A23 LYS 68 HG2 0.02 -0.04 0.04 -0.04 1.46 1.43 1jh4A23 LYS 68 HG3 0.02 0.09 0.07 -0.04 1.46 1.60 1jh4A23 LYS 68 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1jh4A23 LYS 68 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1jh4A23 LYS 68 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1jh4A23 LYS 68 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1jh4A23 VAL 69 H 0.02 0.49 0.00 -0.55 8.24 8.21 1jh4A23 VAL 69 HA 0.02 -0.04 0.37 -0.75 4.13 3.73 1jh4A23 VAL 69 HB 0.02 0.05 0.11 -0.04 2.12 2.26 1jh4A23 VAL 69 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1jh4A23 VAL 69 HG23 0.02 0.10 -0.02 -0.04 0.95 1.01 1jh4A23 ASP 70 H 0.02 0.81 -0.08 -0.55 8.40 8.59 1jh4A23 ASP 70 HA 0.02 -0.01 0.34 -0.75 4.63 4.23 1jh4A23 ASP 70 HB2 0.01 0.36 0.14 -0.04 2.71 3.18 1jh4A23 ASP 70 HB3 0.01 -0.02 -0.05 -0.04 2.70 2.61 1jh4A23 GLU 71 H 0.01 0.36 -0.30 -0.55 8.60 8.13 1jh4A23 GLU 71 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 1jh4A23 GLU 71 HB2 0.01 0.21 0.23 -0.04 2.09 2.50 1jh4A23 GLU 71 HB3 0.01 -0.09 0.07 -0.04 1.99 1.94 1jh4A23 GLU 71 HG2 0.01 0.48 0.26 -0.04 2.34 3.05 1jh4A23 GLU 71 HG3 0.01 -0.06 0.09 -0.04 2.34 2.34 1jh4A23 ALA 72 H 0.02 0.56 -0.12 -0.55 8.40 8.30 1jh4A23 ALA 72 HA 0.01 -0.09 0.38 -0.75 4.34 3.89 1jh4A23 ALA 72 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1jh4A23 VAL 73 H 0.02 0.53 -0.23 -0.55 8.24 8.01 1jh4A23 VAL 73 HA 0.03 -0.11 0.36 -0.75 4.13 3.65 1jh4A23 VAL 73 HB 0.02 0.14 0.08 -0.04 2.12 2.32 1jh4A23 VAL 73 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 1jh4A23 VAL 73 HG23 0.03 -0.03 0.07 -0.04 0.95 0.98 1jh4A23 ALA 74 H 0.02 0.45 -0.27 -0.55 8.40 8.05 1jh4A23 ALA 74 HA 0.02 0.07 0.49 -0.75 4.34 4.16 1jh4A23 ALA 74 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 1jh4A23 VAL 75 H 0.03 0.44 0.12 -0.55 8.24 8.28 1jh4A23 VAL 75 HA 0.07 0.02 0.39 -0.75 4.13 3.85 1jh4A23 VAL 75 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 1jh4A23 VAL 75 HG13 0.03 -0.00 0.01 -0.04 0.97 0.97 1jh4A23 VAL 75 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 1jh4A23 LEU 76 H 0.03 0.44 0.05 -0.55 8.37 8.35 1jh4A23 LEU 76 HA 0.05 -0.12 0.37 -0.75 4.35 3.89 1jh4A23 LEU 76 HB2 0.02 -0.04 0.14 -0.04 1.64 1.72 1jh4A23 LEU 76 HB3 0.03 0.02 0.01 -0.04 1.64 1.66 1jh4A23 LEU 76 HG 0.02 0.10 -0.12 -0.04 1.64 1.60 1jh4A23 LEU 76 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 1jh4A23 LEU 76 HD23 0.02 -0.05 -0.16 -0.04 0.89 0.67 1jh4A23 GLN 77 H 0.03 0.33 -0.28 -0.55 8.47 8.00 1jh4A23 GLN 77 HA 0.02 -0.01 0.27 -0.75 4.36 3.88 1jh4A23 GLN 77 HB2 0.02 0.05 0.21 -0.04 2.15 2.39 1jh4A23 GLN 77 HB3 0.02 0.10 0.13 -0.04 2.02 2.23 1jh4A23 GLN 77 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.32 1jh4A23 GLN 77 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 1jh4A23 GLN 77 HE21 0.01 0.07 0.06 -0.04 6.97 7.07 1jh4A23 GLN 77 HE22 0.01 -0.03 0.01 -0.04 7.69 7.65 1jh4A23 ALA 78 H 0.04 0.30 -0.68 -0.55 8.40 7.51 1jh4A23 ALA 78 HA 0.00 0.02 0.52 -0.75 4.34 4.13 1jh4A23 ALA 78 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1jh4A23 HIS 79 H 0.14 0.68 0.23 -0.55 8.41 8.91 1jh4A23 HIS 79 HA -0.00 0.01 0.44 -0.75 4.63 4.33 1jh4A23 HIS 79 HB2 -0.00 0.03 0.07 -0.04 3.26 3.32 1jh4A23 HIS 79 HB3 -0.00 -0.03 -0.06 -0.04 3.20 3.06 1jh4A23 HIS 79 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 1jh4A23 HIS 79 HE1 -0.00 -0.02 0.00 -0.04 7.75 7.69 1jh4A23 GLN 80 H 0.10 0.23 0.01 -0.55 8.47 8.26 1jh4A23 GLN 80 HA 0.04 0.02 0.54 -0.75 4.36 4.20 1jh4A23 GLN 80 HB2 0.04 -0.10 0.10 -0.04 2.15 2.16 1jh4A23 GLN 80 HB3 0.03 0.06 0.14 -0.04 2.02 2.21 1jh4A23 GLN 80 HG2 0.01 -0.08 -0.00 -0.04 2.40 2.29 1jh4A23 GLN 80 HG3 0.02 -0.04 -0.00 -0.04 2.39 2.33 1jh4A23 GLN 80 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1jh4A23 GLN 80 HE22 0.03 0.06 -0.05 -0.04 7.69 7.69 1jh4A23 ALA 81 H 0.01 0.54 -0.23 -0.55 8.40 8.18 1jh4A23 ALA 81 HA 0.01 0.22 0.63 -0.75 4.34 4.43 1jh4A23 ALA 81 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 1jh4A23 LYS 82 H 0.01 0.33 -0.57 -0.55 8.42 7.63 1jh4A23 LYS 82 HA 0.00 0.05 0.44 -0.75 4.32 4.05 1jh4A23 LYS 82 HB2 0.00 0.07 0.06 -0.04 1.87 1.96 1jh4A23 LYS 82 HB3 -0.00 -0.09 0.12 -0.04 1.79 1.78 1jh4A23 LYS 82 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.36 1jh4A23 LYS 82 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 1jh4A23 LYS 82 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1jh4A23 LYS 82 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.62 1jh4A23 LYS 82 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1jh4A23 LYS 82 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1jh4A23 GLU 83 H -0.00 0.28 0.23 -0.55 8.60 8.56 1jh4A23 GLU 83 HA -0.00 0.13 0.59 -0.75 4.29 4.25 1jh4A23 GLU 83 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 1jh4A23 GLU 83 HB3 -0.00 0.11 0.07 -0.04 1.99 2.13 1jh4A23 GLU 83 HG2 -0.00 -0.04 0.14 -0.04 2.34 2.39 1jh4A23 GLU 83 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1jh4A23 ALA 84 H -0.00 0.32 -0.78 -0.55 8.40 7.39 1jh4A23 ALA 84 HA -0.00 0.10 0.46 -0.75 4.34 4.14 1jh4A23 ALA 84 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.39 1jh4A23 ALA 85 H -0.00 0.15 -0.18 -0.55 8.40 7.82 1jh4A23 ALA 85 HA -0.00 0.13 0.49 -0.75 4.34 4.21 1jh4A23 ALA 85 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1jh4A23 GLN 86 H -0.00 0.07 -0.20 -0.55 8.47 7.79 1jh4A23 GLN 86 HA -0.00 0.19 0.54 -0.75 4.36 4.33 1jh4A23 GLN 86 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.14 1jh4A23 GLN 86 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 1jh4A23 GLN 86 HG2 -0.00 -0.02 -0.17 -0.04 2.40 2.17 1jh4A23 GLN 86 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.34 1jh4A23 GLN 86 HE21 -0.00 0.04 -0.05 -0.04 6.97 6.92 1jh4A23 GLN 86 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1jh4A23 LYS 87 H -0.00 0.07 -1.00 -0.55 8.42 6.93 1jh4A23 LYS 87 HA -0.00 0.12 0.65 -0.75 4.32 4.34 1jh4A23 LYS 87 HB2 -0.00 0.15 0.24 -0.04 1.87 2.22 1jh4A23 LYS 87 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.79 1jh4A23 LYS 87 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1jh4A23 LYS 87 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.30 1jh4A23 LYS 87 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 1jh4A23 LYS 87 HD3 -0.00 0.01 -0.24 -0.04 1.68 1.41 1jh4A23 LYS 87 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1jh4A23 LYS 87 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1jh4A23 ALA 88 H -0.00 0.25 -0.00 -0.55 8.40 8.10 1jh4A23 ALA 88 HA -0.00 0.07 0.48 -0.75 4.34 4.13 1jh4A23 ALA 88 HB3 -0.00 0.01 0.17 -0.04 1.41 1.55 1jh4A23 VAL 89 H -0.00 0.44 0.15 -0.55 8.24 8.28 1jh4A23 VAL 89 HA -0.00 0.13 0.39 -0.75 4.13 3.89 1jh4A23 VAL 89 HB -0.00 -0.03 0.18 -0.04 2.12 2.23 1jh4A23 VAL 89 HG13 -0.00 -0.02 0.07 -0.04 0.97 0.98 1jh4A23 VAL 89 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 1jh4A23 ASN 90 H -0.00 0.63 -0.52 -0.55 8.53 8.10 1jh4A23 ASN 90 HA -0.00 0.16 0.81 -0.75 4.76 4.97 1jh4A23 ASN 90 HB2 -0.00 -0.04 -0.08 -0.04 2.88 2.71 1jh4A23 ASN 90 HB3 -0.00 0.02 0.13 -0.04 2.79 2.90 1jh4A23 ASN 90 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 1jh4A23 ASN 90 HD22 -0.00 -0.03 -0.08 -0.04 7.74 7.59 1jh4A23 SER 91 H -0.00 0.26 -0.01 -0.55 8.46 8.16 1jh4A23 SER 91 HA -0.00 0.09 0.79 -0.75 4.49 4.62 1jh4A23 SER 91 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.89 1jh4A23 SER 91 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 1jh4A23 ALA 92 H 0.00 0.10 0.15 -0.55 8.40 8.10 1jh4A23 ALA 92 HA 0.00 0.08 0.43 -0.75 4.34 4.10 1jh4A23 ALA 92 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1jh4A23 THR 93 H 0.00 0.12 0.18 -0.55 8.28 8.03 1jh4A23 THR 93 HA 0.00 0.16 0.90 -0.75 4.39 4.69 1jh4A23 THR 93 HB 0.00 0.15 -0.04 -0.04 4.32 4.39 1jh4A23 THR 93 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1jh4A23 GLY 94 H 0.00 0.11 0.05 -0.55 8.43 8.04 1jh4A23 GLY 94 HA2 0.00 0.14 0.59 -0.51 4.01 4.23 1jh4A23 GLY 94 HA3 0.00 -0.02 0.37 -0.51 4.01 3.84 1jh4A23 VAL 95 H 0.00 0.08 0.14 -0.55 8.24 7.91 1jh4A23 VAL 95 HA 0.00 0.19 0.83 -0.75 4.13 4.40 1jh4A23 VAL 95 HB 0.00 0.02 0.16 -0.04 2.12 2.26 1jh4A23 VAL 95 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 1jh4A23 VAL 95 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.84 1jh4A23 PRO 96 HA 0.00 0.03 0.50 -0.51 4.44 4.45 1jh4A23 PRO 96 HB2 0.00 0.18 0.02 -0.04 2.28 2.43 1jh4A23 PRO 96 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1jh4A23 PRO 96 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 1jh4A23 PRO 96 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1jh4A23 PRO 96 HD2 0.00 -0.16 0.26 -0.04 3.68 3.74 1jh4A23 PRO 96 HD3 0.00 0.13 0.20 -0.04 3.65 3.94 1jh4A23 THR 97 H 0.00 0.06 0.15 -0.55 8.28 7.94 1jh4A23 THR 97 HA 0.00 0.17 0.61 -0.75 4.39 4.41 1jh4A23 THR 97 HB 0.00 -0.16 0.13 -0.04 4.32 4.26 1jh4A23 THR 97 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 1jh4A23 VAL 98 H 0.00 0.09 0.04 -0.55 8.24 7.82 1jh4A23 VAL 98 HA 0.00 0.26 0.67 -0.75 4.13 4.30 1jh4A23 VAL 98 HB 0.00 0.02 0.06 -0.04 2.12 2.16 1jh4A23 VAL 98 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1jh4A23 VAL 98 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97