============================================================================= 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 -2.660 -5.024 -4.544 -99.200 -91.000 HIS 36 0.900 3.983 -6.418 -3.553 -99.200 -91.000 HIS 57 0.900 -2.174 12.630 -15.132 -99.200 -91.000 HIS 79 0.900 1.047 8.784 11.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh4A5 GLY 1 HA2 -0.01 -0.06 0.21 -0.51 4.01 3.63 1jh4A5 GLY 1 HA3 -0.01 -0.06 0.07 -0.51 4.01 3.51 1jh4A5 PRO 2 HA -0.03 0.11 0.46 -0.51 4.44 4.47 1jh4A5 PRO 2 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.22 1jh4A5 PRO 2 HB3 -0.02 0.03 0.11 -0.04 2.02 2.09 1jh4A5 PRO 2 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1jh4A5 PRO 2 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 1jh4A5 PRO 2 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1jh4A5 PRO 2 HD3 -0.02 0.17 0.15 -0.04 3.65 3.91 1jh4A5 LEU 3 H -0.01 0.12 -0.19 -0.55 8.37 7.74 1jh4A5 LEU 3 HA -0.00 0.09 0.43 -0.75 4.35 4.12 1jh4A5 LEU 3 HB2 0.00 -0.03 0.10 -0.04 1.64 1.68 1jh4A5 LEU 3 HB3 0.01 0.01 0.19 -0.04 1.64 1.81 1jh4A5 LEU 3 HG -0.00 -0.00 -0.01 -0.04 1.64 1.59 1jh4A5 LEU 3 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 1jh4A5 LEU 3 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 1jh4A5 GLY 4 H -0.01 0.73 -0.14 -0.55 8.43 8.45 1jh4A5 GLY 4 HA2 0.01 0.08 0.84 -0.51 4.01 4.43 1jh4A5 GLY 4 HA3 -0.02 0.11 0.17 -0.51 4.01 3.76 1jh4A5 SER 5 H 0.02 0.12 0.12 -0.55 8.46 8.17 1jh4A5 SER 5 HA 0.01 0.14 0.68 -0.75 4.49 4.56 1jh4A5 SER 5 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1jh4A5 SER 5 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 1jh4A5 PRO 6 HA 0.04 -0.01 0.35 -0.51 4.44 4.31 1jh4A5 PRO 6 HB2 0.04 0.03 0.04 -0.04 2.28 2.35 1jh4A5 PRO 6 HB3 0.10 0.03 0.01 -0.04 2.02 2.12 1jh4A5 PRO 6 HG2 0.09 0.06 0.06 -0.04 2.03 2.20 1jh4A5 PRO 6 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 1jh4A5 PRO 6 HD2 0.03 0.06 0.16 -0.04 3.68 3.89 1jh4A5 PRO 6 HD3 0.04 0.11 0.20 -0.04 3.65 3.95 1jh4A5 LEU 7 H 0.02 0.11 0.21 -0.55 8.37 8.17 1jh4A5 LEU 7 HA -0.01 0.18 0.74 -0.75 4.35 4.51 1jh4A5 LEU 7 HB2 0.01 0.08 0.16 -0.04 1.64 1.86 1jh4A5 LEU 7 HB3 0.01 -0.25 -0.02 -0.04 1.64 1.34 1jh4A5 LEU 7 HG 0.00 0.01 0.04 -0.04 1.64 1.65 1jh4A5 LEU 7 HD13 -0.01 -0.05 0.08 -0.04 0.93 0.91 1jh4A5 LEU 7 HD23 -0.00 0.07 -0.11 -0.04 0.89 0.81 1jh4A5 THR 8 H -0.01 0.22 0.16 -0.55 8.28 8.11 1jh4A5 THR 8 HA 0.04 0.17 0.59 -0.75 4.39 4.45 1jh4A5 THR 8 HB 0.01 0.04 0.03 -0.04 4.32 4.36 1jh4A5 THR 8 HG23 -0.08 0.04 -0.05 -0.04 1.22 1.08 1jh4A5 ALA 9 H -0.00 0.08 0.06 -0.55 8.40 8.00 1jh4A5 ALA 9 HA 0.01 0.14 0.42 -0.75 4.34 4.16 1jh4A5 ALA 9 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1jh4A5 SER 10 H 0.01 0.09 -0.09 -0.55 8.46 7.93 1jh4A5 SER 10 HA 0.01 0.08 0.28 -0.75 4.49 4.10 1jh4A5 SER 10 HB2 0.01 0.09 -0.13 -0.04 3.95 3.88 1jh4A5 SER 10 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 1jh4A5 MET 11 H 0.03 -0.00 -0.93 -0.55 8.47 7.02 1jh4A5 MET 11 HA 0.03 0.05 0.36 -0.75 4.52 4.21 1jh4A5 MET 11 HB2 0.07 -0.07 0.09 -0.04 2.15 2.20 1jh4A5 MET 11 HB3 0.05 0.24 0.31 -0.04 2.03 2.59 1jh4A5 MET 11 HG2 0.12 -0.10 0.01 -0.04 2.63 2.63 1jh4A5 MET 11 HG3 0.06 0.14 -0.11 -0.04 2.56 2.61 1jh4A5 MET 11 HE3 0.08 -0.01 -0.03 -0.04 2.10 2.09 1jh4A5 LEU 12 H 0.03 0.48 -0.13 -0.55 8.37 8.20 1jh4A5 LEU 12 HA 0.03 0.13 0.48 -0.75 4.35 4.23 1jh4A5 LEU 12 HB2 0.02 0.13 0.26 -0.04 1.64 2.00 1jh4A5 LEU 12 HB3 0.02 -0.05 0.12 -0.04 1.64 1.68 1jh4A5 LEU 12 HG 0.02 -0.06 0.02 -0.04 1.64 1.58 1jh4A5 LEU 12 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 1jh4A5 LEU 12 HD23 0.03 0.03 -0.03 -0.04 0.89 0.87 1jh4A5 ALA 13 H 0.01 0.28 -0.09 -0.55 8.40 8.06 1jh4A5 ALA 13 HA 0.01 0.11 0.43 -0.75 4.34 4.13 1jh4A5 ALA 13 HB3 0.01 -0.02 0.08 -0.04 1.41 1.43 1jh4A5 SER 14 H 0.02 0.24 -1.37 -0.55 8.46 6.80 1jh4A5 SER 14 HA 0.01 0.03 0.72 -0.75 4.49 4.50 1jh4A5 SER 14 HB2 0.02 0.15 0.24 -0.04 3.95 4.32 1jh4A5 SER 14 HB3 0.02 -0.07 0.13 -0.04 3.93 3.96 1jh4A5 ALA 15 H 0.01 0.38 -0.16 -0.55 8.40 8.09 1jh4A5 ALA 15 HA 0.00 0.07 0.88 -0.75 4.34 4.53 1jh4A5 ALA 15 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 1jh4A5 PRO 16 HA 0.00 0.07 0.29 -0.51 4.44 4.29 1jh4A5 PRO 16 HB2 0.00 -0.15 -0.03 -0.04 2.28 2.07 1jh4A5 PRO 16 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1jh4A5 PRO 16 HG2 0.00 -0.02 0.04 -0.04 2.03 2.01 1jh4A5 PRO 16 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1jh4A5 PRO 16 HD2 0.00 0.13 0.26 -0.04 3.68 4.03 1jh4A5 PRO 16 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 1jh4A5 PRO 17 HA 0.00 0.14 0.36 -0.51 4.44 4.44 1jh4A5 PRO 17 HB2 0.00 -0.18 0.20 -0.04 2.28 2.26 1jh4A5 PRO 17 HB3 0.00 0.07 0.10 -0.04 2.02 2.14 1jh4A5 PRO 17 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1jh4A5 PRO 17 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1jh4A5 PRO 17 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1jh4A5 PRO 17 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1jh4A5 GLN 18 H 0.00 0.14 0.01 -0.55 8.47 8.08 1jh4A5 GLN 18 HA 0.00 0.08 0.40 -0.75 4.36 4.08 1jh4A5 GLN 18 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 1jh4A5 GLN 18 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1jh4A5 GLN 18 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 1jh4A5 GLN 18 HG3 0.00 0.03 -0.17 -0.04 2.39 2.22 1jh4A5 GLN 18 HE21 -0.00 0.00 -0.07 -0.04 6.97 6.86 1jh4A5 GLN 18 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 1jh4A5 GLU 19 H 0.00 0.04 -1.11 -0.55 8.60 6.98 1jh4A5 GLU 19 HA 0.00 0.04 0.46 -0.75 4.29 4.03 1jh4A5 GLU 19 HB2 0.00 -0.06 -0.12 -0.04 2.09 1.86 1jh4A5 GLU 19 HB3 0.00 0.05 0.14 -0.04 1.99 2.14 1jh4A5 GLU 19 HG2 -0.00 -0.01 -0.07 -0.04 2.34 2.22 1jh4A5 GLU 19 HG3 -0.00 -0.04 -0.04 -0.04 2.34 2.21 1jh4A5 GLN 20 H 0.00 0.22 -0.96 -0.55 8.47 7.19 1jh4A5 GLN 20 HA 0.01 0.26 0.52 -0.75 4.36 4.40 1jh4A5 GLN 20 HB2 0.01 -0.09 0.13 -0.04 2.15 2.16 1jh4A5 GLN 20 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1jh4A5 GLN 20 HG2 0.01 0.43 0.15 -0.04 2.40 2.95 1jh4A5 GLN 20 HG3 0.01 -0.08 0.09 -0.04 2.39 2.37 1jh4A5 GLN 20 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 1jh4A5 GLN 20 HE22 0.01 -0.04 0.01 -0.04 7.69 7.62 1jh4A5 LYS 21 H 0.01 0.10 0.03 -0.55 8.42 8.01 1jh4A5 LYS 21 HA 0.02 0.23 0.39 -0.75 4.32 4.21 1jh4A5 LYS 21 HB2 0.01 -0.10 -0.05 -0.04 1.87 1.69 1jh4A5 LYS 21 HB3 0.02 0.22 0.17 -0.04 1.79 2.16 1jh4A5 LYS 21 HG2 0.01 -0.12 0.07 -0.04 1.46 1.39 1jh4A5 LYS 21 HG3 0.01 -0.08 0.04 -0.04 1.46 1.39 1jh4A5 LYS 21 HD2 0.02 -0.14 0.01 -0.04 1.69 1.54 1jh4A5 LYS 21 HD3 0.03 0.41 0.17 -0.04 1.68 2.25 1jh4A5 LYS 21 HE2 0.02 0.10 -0.04 -0.04 2.99 3.03 1jh4A5 LYS 21 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.85 1jh4A5 GLN 22 H 0.00 0.10 -1.39 -0.55 8.47 6.64 1jh4A5 GLN 22 HA -0.01 0.02 0.28 -0.75 4.36 3.90 1jh4A5 GLN 22 HB2 -0.00 -0.01 -0.12 -0.04 2.15 1.98 1jh4A5 GLN 22 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.93 1jh4A5 GLN 22 HG2 -0.01 0.01 -0.04 -0.04 2.40 2.31 1jh4A5 GLN 22 HG3 -0.00 -0.05 -0.08 -0.04 2.39 2.22 1jh4A5 GLN 22 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 1jh4A5 GLN 22 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 1jh4A5 MET 23 H -0.01 0.23 -0.13 -0.55 8.47 8.02 1jh4A5 MET 23 HA -0.05 0.04 0.38 -0.75 4.52 4.13 1jh4A5 MET 23 HB2 0.00 -0.06 0.13 -0.04 2.15 2.18 1jh4A5 MET 23 HB3 -0.04 -0.02 0.03 -0.04 2.03 1.95 1jh4A5 MET 23 HG2 -0.01 -0.07 0.05 -0.04 2.63 2.56 1jh4A5 MET 23 HG3 0.00 0.15 0.04 -0.04 2.56 2.71 1jh4A5 MET 23 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.98 1jh4A5 LEU 24 H 0.02 0.16 -0.07 -0.55 8.37 7.93 1jh4A5 LEU 24 HA -0.17 -0.02 0.30 -0.75 4.35 3.70 1jh4A5 LEU 24 HB2 0.35 -0.12 0.05 -0.04 1.64 1.87 1jh4A5 LEU 24 HB3 0.48 -0.03 0.01 -0.04 1.64 2.05 1jh4A5 LEU 24 HG 0.11 -0.00 0.01 -0.04 1.64 1.71 1jh4A5 LEU 24 HD13 0.06 0.09 -0.15 -0.04 0.93 0.89 1jh4A5 LEU 24 HD23 0.12 -0.02 0.00 -0.04 0.89 0.95 1jh4A5 GLY 25 H -0.05 0.90 0.12 -0.55 8.43 8.84 1jh4A5 GLY 25 HA2 -0.00 0.16 0.29 -0.51 4.01 3.95 1jh4A5 GLY 25 HA3 0.02 -0.26 0.28 -0.51 4.01 3.54 1jh4A5 GLU 26 H 0.03 -0.02 0.14 -0.55 8.60 8.20 1jh4A5 GLU 26 HA 0.03 0.15 0.57 -0.75 4.29 4.29 1jh4A5 GLU 26 HB2 0.03 -0.01 0.14 -0.04 2.09 2.20 1jh4A5 GLU 26 HB3 0.02 0.02 0.15 -0.04 1.99 2.14 1jh4A5 GLU 26 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 1jh4A5 GLU 26 HG3 0.02 0.09 0.17 -0.04 2.34 2.58 1jh4A5 ARG 27 H 0.04 -0.04 0.12 -0.55 8.46 8.02 1jh4A5 ARG 27 HA 0.05 0.30 0.68 -0.75 4.34 4.61 1jh4A5 ARG 27 HB2 0.03 -0.08 -0.24 -0.04 1.90 1.57 1jh4A5 ARG 27 HB3 0.03 0.07 -0.06 -0.04 1.80 1.79 1jh4A5 ARG 27 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.62 1jh4A5 ARG 27 HG3 0.01 -0.02 0.09 -0.04 1.67 1.71 1jh4A5 ARG 27 HD2 0.03 0.05 0.12 -0.04 3.22 3.38 1jh4A5 ARG 27 HD3 0.03 0.06 -0.28 -0.04 3.22 2.99 1jh4A5 LEU 28 H 0.06 -0.00 0.05 -0.55 8.37 7.93 1jh4A5 LEU 28 HA 0.05 0.14 0.51 -0.75 4.35 4.29 1jh4A5 LEU 28 HB2 0.07 -0.01 0.12 -0.04 1.64 1.78 1jh4A5 LEU 28 HB3 0.08 0.01 -0.07 -0.04 1.64 1.61 1jh4A5 LEU 28 HG 0.04 -0.09 -0.04 -0.04 1.64 1.51 1jh4A5 LEU 28 HD13 0.03 0.08 -0.19 -0.04 0.93 0.81 1jh4A5 LEU 28 HD23 0.03 0.00 -0.04 -0.04 0.89 0.85 1jh4A5 PHE 29 H 0.20 0.15 -0.17 -0.55 8.34 7.96 1jh4A5 PHE 29 HA 0.03 0.01 0.25 -0.75 4.62 4.16 1jh4A5 PHE 29 HB2 0.02 0.01 -0.10 -0.04 3.15 3.04 1jh4A5 PHE 29 HB3 0.02 0.17 -0.10 -0.04 3.06 3.11 1jh4A5 PHE 29 HD2 0.04 0.02 -0.28 -0.04 7.28 7.01 1jh4A5 PHE 29 HE2 0.06 -0.08 -0.12 -0.04 7.38 7.20 1jh4A5 PHE 29 HZ 0.07 0.04 -0.08 -0.04 7.32 7.31 1jh4A5 PRO 30 HA -0.23 0.07 0.31 -0.51 4.44 4.08 1jh4A5 PRO 30 HB2 -0.03 0.11 -0.05 -0.04 2.28 2.26 1jh4A5 PRO 30 HB3 -0.05 0.00 0.02 -0.04 2.02 1.95 1jh4A5 PRO 30 HG2 0.03 0.08 -0.02 -0.04 2.03 2.08 1jh4A5 PRO 30 HG3 0.04 0.06 -0.04 -0.04 2.03 2.05 1jh4A5 PRO 30 HD2 0.07 -0.01 -1.31 -0.04 3.68 2.39 1jh4A5 PRO 30 HD3 0.19 0.19 -0.21 -0.04 3.65 3.78 1jh4A5 LEU 31 H -0.02 0.31 -0.27 -0.55 8.37 7.84 1jh4A5 LEU 31 HA -0.05 0.10 0.44 -0.75 4.35 4.08 1jh4A5 LEU 31 HB2 0.00 -0.00 0.11 -0.04 1.64 1.71 1jh4A5 LEU 31 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 1jh4A5 LEU 31 HG -0.00 0.21 0.17 -0.04 1.64 1.98 1jh4A5 LEU 31 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.78 1jh4A5 LEU 31 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.68 1jh4A5 ILE 32 H -0.01 0.78 -0.04 -0.55 8.25 8.43 1jh4A5 ILE 32 HA 0.01 0.04 0.42 -0.75 4.18 3.88 1jh4A5 ILE 32 HB 0.07 -0.02 -0.01 -0.04 1.89 1.90 1jh4A5 ILE 32 HG12 0.15 -0.08 -0.15 -0.04 1.49 1.38 1jh4A5 ILE 32 HG13 0.18 0.01 -0.24 -0.04 1.21 1.12 1jh4A5 ILE 32 HG23 0.14 0.13 0.04 -0.04 0.93 1.19 1jh4A5 ILE 32 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.88 1jh4A5 GLN 33 H -0.22 0.68 -0.23 -0.55 8.47 8.16 1jh4A5 GLN 33 HA -0.62 -0.10 0.30 -0.75 4.36 3.18 1jh4A5 GLN 33 HB2 -0.42 0.12 0.17 -0.04 2.15 1.98 1jh4A5 GLN 33 HB3 -0.41 0.06 -0.09 -0.04 2.02 1.53 1jh4A5 GLN 33 HG2 -0.56 -0.15 -0.00 -0.04 2.40 1.65 1jh4A5 GLN 33 HG3 -1.41 -0.06 -0.17 -0.04 2.39 0.72 1jh4A5 GLN 33 HE21 -0.60 -0.08 -0.13 -0.04 6.97 6.11 1jh4A5 GLN 33 HE22 -0.06 0.03 -0.12 -0.04 7.69 7.51 1jh4A5 ALA 34 H -0.20 0.25 -0.53 -0.55 8.40 7.38 1jh4A5 ALA 34 HA -0.17 0.07 0.32 -0.75 4.34 3.80 1jh4A5 ALA 34 HB3 -0.09 0.01 0.08 -0.04 1.41 1.38 1jh4A5 MET 35 H -0.10 0.19 -0.37 -0.55 8.47 7.65 1jh4A5 MET 35 HA -0.02 0.17 0.80 -0.75 4.52 4.71 1jh4A5 MET 35 HB2 0.01 -0.11 0.15 -0.04 2.15 2.17 1jh4A5 MET 35 HB3 0.01 -0.05 0.00 -0.04 2.03 1.96 1jh4A5 MET 35 HG2 -0.02 0.06 -0.19 -0.04 2.63 2.43 1jh4A5 MET 35 HG3 -0.02 0.05 -0.02 -0.04 2.56 2.53 1jh4A5 MET 35 HE3 0.01 -0.03 -0.06 -0.04 2.10 1.97 1jh4A5 HIS 36 H 0.06 0.68 0.18 -0.55 8.41 8.79 1jh4A5 HIS 36 HA 0.01 -0.26 0.15 -0.75 4.63 3.78 1jh4A5 HIS 36 HB2 -0.01 0.29 -0.48 -0.04 3.26 3.03 1jh4A5 HIS 36 HB3 0.00 -0.04 0.19 -0.04 3.20 3.31 1jh4A5 HIS 36 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.93 1jh4A5 HIS 36 HE1 -0.07 -0.13 -0.00 -0.04 7.75 7.51 1jh4A5 PRO 37 HA 0.04 0.16 0.31 -0.51 4.44 4.44 1jh4A5 PRO 37 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 1jh4A5 PRO 37 HB3 0.03 0.08 0.03 -0.04 2.02 2.12 1jh4A5 PRO 37 HG2 0.05 -0.21 0.05 -0.04 2.03 1.88 1jh4A5 PRO 37 HG3 0.04 0.08 -0.01 -0.04 2.03 2.10 1jh4A5 PRO 37 HD2 0.10 -0.03 0.07 -0.04 3.68 3.77 1jh4A5 PRO 37 HD3 0.05 0.13 -0.18 -0.04 3.65 3.61 1jh4A5 THR 38 H 0.04 -0.01 -0.04 -0.55 8.28 7.72 1jh4A5 THR 38 HA 0.01 0.26 0.72 -0.75 4.39 4.63 1jh4A5 THR 38 HB 0.02 0.09 0.01 -0.04 4.32 4.40 1jh4A5 THR 38 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1jh4A5 LEU 39 H 0.04 0.05 -0.08 -0.55 8.37 7.84 1jh4A5 LEU 39 HA -0.03 0.19 0.43 -0.75 4.35 4.18 1jh4A5 LEU 39 HB2 0.01 0.05 -0.26 -0.04 1.64 1.39 1jh4A5 LEU 39 HB3 0.02 -0.30 0.02 -0.04 1.64 1.33 1jh4A5 LEU 39 HG -0.02 0.36 0.13 -0.04 1.64 2.07 1jh4A5 LEU 39 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1jh4A5 LEU 39 HD23 -0.03 -0.03 0.05 -0.04 0.89 0.84 1jh4A5 ALA 40 H 0.07 0.34 0.00 -0.55 8.40 8.27 1jh4A5 ALA 40 HA 0.24 0.01 0.33 -0.75 4.34 4.17 1jh4A5 ALA 40 HB3 0.43 0.07 -0.05 -0.04 1.41 1.82 1jh4A5 GLY 41 H 0.22 0.16 -0.13 -0.55 8.43 8.13 1jh4A5 GLY 41 HA2 -0.44 0.09 0.34 -0.51 4.01 3.49 1jh4A5 GLY 41 HA3 -0.15 0.10 0.25 -0.51 4.01 3.70 1jh4A5 LYS 42 H 0.02 0.04 -0.34 -0.55 8.42 7.58 1jh4A5 LYS 42 HA -0.02 0.13 0.51 -0.75 4.32 4.19 1jh4A5 LYS 42 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 1jh4A5 LYS 42 HB3 0.01 0.04 -0.09 -0.04 1.79 1.71 1jh4A5 LYS 42 HG2 -0.02 -0.00 -0.05 -0.04 1.46 1.35 1jh4A5 LYS 42 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1jh4A5 LYS 42 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.65 1jh4A5 LYS 42 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 1jh4A5 LYS 42 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1jh4A5 LYS 42 HE3 -0.01 -0.05 0.07 -0.04 2.99 2.96 1jh4A5 ILE 43 H 0.06 0.92 0.04 -0.55 8.25 8.72 1jh4A5 ILE 43 HA 0.04 0.03 0.35 -0.75 4.18 3.85 1jh4A5 ILE 43 HB 0.08 0.16 -0.01 -0.04 1.89 2.08 1jh4A5 ILE 43 HG12 0.05 -0.01 -0.06 -0.04 1.49 1.43 1jh4A5 ILE 43 HG13 0.04 0.01 0.01 -0.04 1.21 1.23 1jh4A5 ILE 43 HG23 0.11 0.01 -0.21 -0.04 0.93 0.80 1jh4A5 ILE 43 HD13 0.05 0.00 -0.06 -0.04 0.88 0.83 1jh4A5 THR 44 H 0.10 0.59 -0.28 -0.55 8.28 8.14 1jh4A5 THR 44 HA 0.08 -0.09 0.24 -0.75 4.39 3.86 1jh4A5 THR 44 HB 0.02 0.26 0.07 -0.04 4.32 4.63 1jh4A5 THR 44 HG23 0.06 -0.07 -0.15 -0.04 1.22 1.02 1jh4A5 GLY 45 H 0.00 0.32 -0.28 -0.55 8.43 7.93 1jh4A5 GLY 45 HA2 -0.00 0.01 0.40 -0.51 4.01 3.91 1jh4A5 GLY 45 HA3 -0.01 0.09 0.30 -0.51 4.01 3.89 1jh4A5 MET 46 H 0.01 0.32 -0.29 -0.55 8.47 7.97 1jh4A5 MET 46 HA -0.01 0.08 0.43 -0.75 4.52 4.27 1jh4A5 MET 46 HB2 0.01 0.09 0.21 -0.04 2.15 2.43 1jh4A5 MET 46 HB3 -0.00 -0.06 0.00 -0.04 2.03 1.93 1jh4A5 MET 46 HG2 0.00 -0.04 -0.02 -0.04 2.63 2.54 1jh4A5 MET 46 HG3 -0.02 0.01 0.01 -0.04 2.56 2.51 1jh4A5 MET 46 HE3 0.01 -0.01 -0.21 -0.04 2.10 1.84 1jh4A5 LEU 47 H 0.02 0.59 0.06 -0.55 8.37 8.49 1jh4A5 LEU 47 HA 0.01 0.03 0.39 -0.75 4.35 4.02 1jh4A5 LEU 47 HB2 0.03 0.06 0.03 -0.04 1.64 1.72 1jh4A5 LEU 47 HB3 0.02 -0.08 0.03 -0.04 1.64 1.57 1jh4A5 LEU 47 HG 0.03 -0.05 -0.08 -0.04 1.64 1.50 1jh4A5 LEU 47 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 1jh4A5 LEU 47 HD23 0.02 0.07 0.02 -0.04 0.89 0.96 1jh4A5 LEU 48 H 0.01 0.31 -0.90 -0.55 8.37 7.25 1jh4A5 LEU 48 HA 0.01 -0.12 0.36 -0.75 4.35 3.84 1jh4A5 LEU 48 HB2 0.01 0.24 0.21 -0.04 1.64 2.05 1jh4A5 LEU 48 HB3 0.00 -0.00 0.22 -0.04 1.64 1.81 1jh4A5 LEU 48 HG 0.01 -0.09 0.11 -0.04 1.64 1.62 1jh4A5 LEU 48 HD13 0.02 -0.09 -0.07 -0.04 0.93 0.75 1jh4A5 LEU 48 HD23 0.00 0.00 0.08 -0.04 0.89 0.93 1jh4A5 GLU 49 H 0.00 0.37 -1.10 -0.55 8.60 7.33 1jh4A5 GLU 49 HA -0.01 0.08 0.48 -0.75 4.29 4.09 1jh4A5 GLU 49 HB2 -0.01 -0.07 0.12 -0.04 2.09 2.09 1jh4A5 GLU 49 HB3 -0.01 0.10 0.09 -0.04 1.99 2.13 1jh4A5 GLU 49 HG2 -0.00 0.17 0.09 -0.04 2.34 2.55 1jh4A5 GLU 49 HG3 -0.00 -0.09 -0.14 -0.04 2.34 2.06 1jh4A5 ILE 50 H 0.00 0.16 -0.25 -0.55 8.25 7.61 1jh4A5 ILE 50 HA -0.00 0.21 0.88 -0.75 4.18 4.51 1jh4A5 ILE 50 HB 0.00 0.06 0.00 -0.04 1.89 1.92 1jh4A5 ILE 50 HG12 -0.00 0.02 0.02 -0.04 1.49 1.48 1jh4A5 ILE 50 HG13 -0.00 -0.24 0.17 -0.04 1.21 1.10 1jh4A5 ILE 50 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.70 1jh4A5 ILE 50 HD13 -0.01 0.03 0.04 -0.04 0.88 0.91 1jh4A5 ASP 51 H -0.00 0.10 0.17 -0.55 8.40 8.13 1jh4A5 ASP 51 HA 0.00 0.22 0.55 -0.75 4.63 4.65 1jh4A5 ASP 51 HB2 -0.00 0.03 0.20 -0.04 2.71 2.90 1jh4A5 ASP 51 HB3 0.01 -0.19 0.06 -0.04 2.70 2.53 1jh4A5 ASN 52 H 0.01 0.27 0.20 -0.55 8.53 8.47 1jh4A5 ASN 52 HA 0.02 0.04 0.36 -0.75 4.76 4.42 1jh4A5 ASN 52 HB2 0.01 0.08 0.15 -0.04 2.88 3.09 1jh4A5 ASN 52 HB3 0.01 0.00 0.14 -0.04 2.79 2.90 1jh4A5 ASN 52 HD21 0.02 0.01 0.05 -0.04 7.03 7.06 1jh4A5 ASN 52 HD22 0.02 0.07 -0.02 -0.04 7.74 7.77 1jh4A5 SER 53 H 0.02 0.01 -0.63 -0.55 8.46 7.31 1jh4A5 SER 53 HA 0.05 0.15 0.46 -0.75 4.49 4.39 1jh4A5 SER 53 HB2 0.04 0.07 0.04 -0.04 3.95 4.06 1jh4A5 SER 53 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 1jh4A5 GLU 54 H 0.02 0.34 -0.07 -0.55 8.60 8.34 1jh4A5 GLU 54 HA 0.00 0.13 0.55 -0.75 4.29 4.22 1jh4A5 GLU 54 HB2 -0.00 -0.04 0.18 -0.04 2.09 2.18 1jh4A5 GLU 54 HB3 0.00 0.05 -0.06 -0.04 1.99 1.94 1jh4A5 GLU 54 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.26 1jh4A5 GLU 54 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1jh4A5 LEU 55 H 0.03 0.42 -0.13 -0.55 8.37 8.15 1jh4A5 LEU 55 HA 0.04 0.08 0.32 -0.75 4.35 4.04 1jh4A5 LEU 55 HB2 0.03 0.05 -0.03 -0.04 1.64 1.65 1jh4A5 LEU 55 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.54 1jh4A5 LEU 55 HG 0.02 -0.06 -0.10 -0.04 1.64 1.46 1jh4A5 LEU 55 HD13 0.02 0.02 -0.37 -0.04 0.93 0.56 1jh4A5 LEU 55 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1jh4A5 LEU 56 H 0.05 0.22 -0.64 -0.55 8.37 7.46 1jh4A5 LEU 56 HA 0.03 0.07 0.41 -0.75 4.35 4.10 1jh4A5 LEU 56 HB2 0.06 0.12 0.13 -0.04 1.64 1.91 1jh4A5 LEU 56 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.56 1jh4A5 LEU 56 HG 0.03 0.00 0.02 -0.04 1.64 1.65 1jh4A5 LEU 56 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 1jh4A5 LEU 56 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1jh4A5 HIS 57 H 0.16 0.30 -0.27 -0.55 8.41 8.06 1jh4A5 HIS 57 HA 0.00 0.05 0.34 -0.75 4.63 4.27 1jh4A5 HIS 57 HB2 0.00 0.12 0.22 -0.04 3.26 3.57 1jh4A5 HIS 57 HB3 0.00 -0.02 -0.05 -0.04 3.20 3.09 1jh4A5 HIS 57 HD2 0.00 0.07 0.04 -0.04 6.97 7.04 1jh4A5 HIS 57 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 1jh4A5 MET 58 H 0.09 0.31 -0.48 -0.55 8.47 7.84 1jh4A5 MET 58 HA 0.04 0.06 0.38 -0.75 4.52 4.25 1jh4A5 MET 58 HB2 0.03 0.22 0.08 -0.04 2.15 2.44 1jh4A5 MET 58 HB3 0.02 -0.08 -0.02 -0.04 2.03 1.91 1jh4A5 MET 58 HG2 0.03 0.01 -0.25 -0.04 2.63 2.38 1jh4A5 MET 58 HG3 0.05 -0.02 -0.14 -0.04 2.56 2.40 1jh4A5 MET 58 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 1jh4A5 LEU 59 H 0.02 0.34 -0.26 -0.55 8.37 7.92 1jh4A5 LEU 59 HA -0.01 0.02 0.35 -0.75 4.35 3.96 1jh4A5 LEU 59 HB2 0.00 -0.00 0.12 -0.04 1.64 1.72 1jh4A5 LEU 59 HB3 -0.00 0.16 0.19 -0.04 1.64 1.95 1jh4A5 LEU 59 HG -0.02 -0.00 -0.07 -0.04 1.64 1.50 1jh4A5 LEU 59 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1jh4A5 LEU 59 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 1jh4A5 GLU 60 H -0.03 0.29 -0.50 -0.55 8.60 7.81 1jh4A5 GLU 60 HA -0.04 0.13 0.72 -0.75 4.29 4.35 1jh4A5 GLU 60 HB2 -0.14 0.05 0.06 -0.04 2.09 2.02 1jh4A5 GLU 60 HB3 -0.09 -0.06 0.12 -0.04 1.99 1.93 1jh4A5 GLU 60 HG2 -0.05 -0.01 -0.17 -0.04 2.34 2.07 1jh4A5 GLU 60 HG3 -0.09 0.04 -0.06 -0.04 2.34 2.19 1jh4A5 SER 61 H -0.01 0.26 -0.49 -0.55 8.46 7.68 1jh4A5 SER 61 HA -0.01 0.16 0.82 -0.75 4.49 4.71 1jh4A5 SER 61 HB2 0.04 -0.06 0.18 -0.04 3.95 4.07 1jh4A5 SER 61 HB3 0.02 -0.12 0.13 -0.04 3.93 3.92 1jh4A5 PRO 62 HA -0.00 0.10 0.40 -0.51 4.44 4.42 1jh4A5 PRO 62 HB2 -0.00 0.01 -0.00 -0.04 2.28 2.24 1jh4A5 PRO 62 HB3 -0.01 0.06 0.10 -0.04 2.02 2.12 1jh4A5 PRO 62 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 1jh4A5 PRO 62 HG3 -0.01 0.12 0.05 -0.04 2.03 2.14 1jh4A5 PRO 62 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 1jh4A5 PRO 62 HD3 -0.01 0.27 -0.18 -0.04 3.65 3.68 1jh4A5 GLU 63 H 0.01 0.13 -0.43 -0.55 8.60 7.76 1jh4A5 GLU 63 HA 0.01 0.09 0.36 -0.75 4.29 4.00 1jh4A5 GLU 63 HB2 0.01 0.04 -0.02 -0.04 2.09 2.08 1jh4A5 GLU 63 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 1jh4A5 GLU 63 HG2 0.02 -0.12 -0.03 -0.04 2.34 2.17 1jh4A5 GLU 63 HG3 0.02 0.04 0.01 -0.04 2.34 2.38 1jh4A5 SER 64 H 0.02 0.23 -0.06 -0.55 8.46 8.11 1jh4A5 SER 64 HA 0.02 0.09 0.48 -0.75 4.49 4.32 1jh4A5 SER 64 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 1jh4A5 SER 64 HB3 0.04 0.02 -0.09 -0.04 3.93 3.85 1jh4A5 LEU 65 H 0.02 0.51 -0.15 -0.55 8.37 8.20 1jh4A5 LEU 65 HA 0.02 -0.03 0.40 -0.75 4.35 3.98 1jh4A5 LEU 65 HB2 0.01 0.10 -0.00 -0.04 1.64 1.71 1jh4A5 LEU 65 HB3 0.00 0.00 0.21 -0.04 1.64 1.81 1jh4A5 LEU 65 HG -0.00 0.07 -0.13 -0.04 1.64 1.54 1jh4A5 LEU 65 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1jh4A5 LEU 65 HD23 0.01 -0.06 -0.08 -0.04 0.89 0.73 1jh4A5 ARG 66 H 0.01 0.85 0.06 -0.55 8.46 8.82 1jh4A5 ARG 66 HA 0.01 -0.05 0.35 -0.75 4.34 3.90 1jh4A5 ARG 66 HB2 0.00 0.19 0.14 -0.04 1.90 2.19 1jh4A5 ARG 66 HB3 0.00 -0.03 -0.00 -0.04 1.80 1.72 1jh4A5 ARG 66 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 1jh4A5 ARG 66 HG3 -0.00 0.03 0.07 -0.04 1.67 1.73 1jh4A5 ARG 66 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1jh4A5 ARG 66 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1jh4A5 SER 67 H 0.01 0.24 -0.78 -0.55 8.46 7.38 1jh4A5 SER 67 HA 0.01 0.00 0.38 -0.75 4.49 4.12 1jh4A5 SER 67 HB2 0.01 0.25 0.18 -0.04 3.95 4.35 1jh4A5 SER 67 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 1jh4A5 LYS 68 H 0.01 0.52 -0.06 -0.55 8.42 8.34 1jh4A5 LYS 68 HA 0.01 0.07 0.60 -0.75 4.32 4.25 1jh4A5 LYS 68 HB2 0.02 -0.01 0.10 -0.04 1.87 1.93 1jh4A5 LYS 68 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 1jh4A5 LYS 68 HG2 0.01 0.02 0.07 -0.04 1.46 1.53 1jh4A5 LYS 68 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 1jh4A5 LYS 68 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 1jh4A5 LYS 68 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1jh4A5 LYS 68 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1jh4A5 LYS 68 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1jh4A5 VAL 69 H 0.01 0.54 0.04 -0.55 8.24 8.29 1jh4A5 VAL 69 HA 0.02 -0.02 0.35 -0.75 4.13 3.73 1jh4A5 VAL 69 HB 0.01 0.04 0.06 -0.04 2.12 2.19 1jh4A5 VAL 69 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1jh4A5 VAL 69 HG23 0.01 0.09 -0.08 -0.04 0.95 0.93 1jh4A5 ASP 70 H 0.01 0.55 -0.10 -0.55 8.40 8.32 1jh4A5 ASP 70 HA 0.01 -0.00 0.35 -0.75 4.63 4.23 1jh4A5 ASP 70 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 1jh4A5 ASP 70 HB3 0.01 0.04 0.10 -0.04 2.70 2.80 1jh4A5 GLU 71 H 0.01 0.36 -0.31 -0.55 8.60 8.12 1jh4A5 GLU 71 HA 0.01 0.01 0.39 -0.75 4.29 3.95 1jh4A5 GLU 71 HB2 0.01 0.16 0.24 -0.04 2.09 2.47 1jh4A5 GLU 71 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 1jh4A5 GLU 71 HG2 0.01 0.39 0.24 -0.04 2.34 2.94 1jh4A5 GLU 71 HG3 0.01 -0.07 0.09 -0.04 2.34 2.34 1jh4A5 ALA 72 H 0.02 0.66 -0.08 -0.55 8.40 8.45 1jh4A5 ALA 72 HA 0.02 -0.07 0.42 -0.75 4.34 3.95 1jh4A5 ALA 72 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1jh4A5 VAL 73 H 0.02 0.62 -0.26 -0.55 8.24 8.07 1jh4A5 VAL 73 HA 0.03 -0.12 0.34 -0.75 4.13 3.63 1jh4A5 VAL 73 HB 0.02 0.23 0.11 -0.04 2.12 2.45 1jh4A5 VAL 73 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.91 1jh4A5 VAL 73 HG23 0.02 -0.04 0.02 -0.04 0.95 0.91 1jh4A5 ALA 74 H 0.02 0.44 -0.42 -0.55 8.40 7.90 1jh4A5 ALA 74 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1jh4A5 ALA 74 HB3 0.02 0.03 0.12 -0.04 1.41 1.53 1jh4A5 VAL 75 H 0.03 0.45 0.12 -0.55 8.24 8.29 1jh4A5 VAL 75 HA 0.07 0.06 0.42 -0.75 4.13 3.91 1jh4A5 VAL 75 HB 0.05 -0.04 0.07 -0.04 2.12 2.17 1jh4A5 VAL 75 HG13 0.10 0.00 0.00 -0.04 0.97 1.04 1jh4A5 VAL 75 HG23 0.03 0.01 -0.00 -0.04 0.95 0.95 1jh4A5 LEU 76 H 0.04 0.39 0.14 -0.55 8.37 8.40 1jh4A5 LEU 76 HA 0.07 -0.00 0.37 -0.75 4.35 4.03 1jh4A5 LEU 76 HB2 0.03 -0.03 0.11 -0.04 1.64 1.70 1jh4A5 LEU 76 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 1jh4A5 LEU 76 HG 0.02 0.00 -0.00 -0.04 1.64 1.61 1jh4A5 LEU 76 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 1jh4A5 LEU 76 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.68 1jh4A5 GLN 77 H 0.04 0.32 -0.17 -0.55 8.47 8.11 1jh4A5 GLN 77 HA 0.03 -0.03 0.28 -0.75 4.36 3.88 1jh4A5 GLN 77 HB2 0.02 0.06 0.23 -0.04 2.15 2.43 1jh4A5 GLN 77 HB3 0.02 0.10 0.05 -0.04 2.02 2.15 1jh4A5 GLN 77 HG2 0.01 0.00 0.06 -0.04 2.40 2.43 1jh4A5 GLN 77 HG3 0.02 -0.11 0.05 -0.04 2.39 2.30 1jh4A5 GLN 77 HE21 0.02 -0.10 -0.02 -0.04 6.97 6.83 1jh4A5 GLN 77 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.60 1jh4A5 ALA 78 H 0.04 0.20 -0.91 -0.55 8.40 7.18 1jh4A5 ALA 78 HA 0.00 0.02 0.55 -0.75 4.34 4.16 1jh4A5 ALA 78 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1jh4A5 HIS 79 H 0.13 0.73 0.25 -0.55 8.41 8.97 1jh4A5 HIS 79 HA 0.00 0.02 0.49 -0.75 4.63 4.39 1jh4A5 HIS 79 HB2 0.00 0.06 0.06 -0.04 3.26 3.35 1jh4A5 HIS 79 HB3 0.00 -0.04 -0.05 -0.04 3.20 3.07 1jh4A5 HIS 79 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.88 1jh4A5 HIS 79 HE1 0.00 -0.03 0.00 -0.04 7.75 7.68 1jh4A5 GLN 80 H 0.08 0.94 -0.13 -0.55 8.47 8.81 1jh4A5 GLN 80 HA 0.05 0.06 0.53 -0.75 4.36 4.26 1jh4A5 GLN 80 HB2 0.04 -0.10 -0.01 -0.04 2.15 2.04 1jh4A5 GLN 80 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 1jh4A5 GLN 80 HG2 0.02 -0.11 -0.01 -0.04 2.40 2.26 1jh4A5 GLN 80 HG3 0.02 0.01 0.13 -0.04 2.39 2.51 1jh4A5 GLN 80 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 1jh4A5 GLN 80 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 1jh4A5 ALA 81 H 0.02 0.32 -1.00 -0.55 8.40 7.19 1jh4A5 ALA 81 HA 0.01 0.15 0.82 -0.75 4.34 4.56 1jh4A5 ALA 81 HB3 -0.01 0.08 0.08 -0.04 1.41 1.52 1jh4A5 LYS 82 H -0.01 0.11 0.13 -0.55 8.42 8.10 1jh4A5 LYS 82 HA -0.00 0.08 0.58 -0.75 4.32 4.22 1jh4A5 LYS 82 HB2 -0.01 -0.00 0.16 -0.04 1.87 1.98 1jh4A5 LYS 82 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.64 1jh4A5 LYS 82 HG2 -0.00 0.00 -0.00 -0.04 1.46 1.41 1jh4A5 LYS 82 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.43 1jh4A5 LYS 82 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1jh4A5 LYS 82 HD3 -0.00 0.00 0.02 -0.04 1.68 1.65 1jh4A5 LYS 82 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1jh4A5 LYS 82 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1jh4A5 GLU 83 H -0.00 0.15 0.14 -0.55 8.60 8.34 1jh4A5 GLU 83 HA -0.01 0.14 0.57 -0.75 4.29 4.23 1jh4A5 GLU 83 HB2 0.01 0.06 0.15 -0.04 2.09 2.26 1jh4A5 GLU 83 HB3 0.00 -0.06 0.21 -0.04 1.99 2.11 1jh4A5 GLU 83 HG2 0.00 -0.03 -0.08 -0.04 2.34 2.19 1jh4A5 GLU 83 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 1jh4A5 ALA 84 H -0.02 0.37 0.20 -0.55 8.40 8.41 1jh4A5 ALA 84 HA -0.01 0.05 0.52 -0.75 4.34 4.15 1jh4A5 ALA 84 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1jh4A5 ALA 85 H -0.00 0.15 0.11 -0.55 8.40 8.11 1jh4A5 ALA 85 HA -0.00 0.14 0.52 -0.75 4.34 4.24 1jh4A5 ALA 85 HB3 -0.00 0.00 0.17 -0.04 1.41 1.54 1jh4A5 GLN 86 H -0.01 0.55 -0.13 -0.55 8.47 8.33 1jh4A5 GLN 86 HA -0.01 0.12 0.65 -0.75 4.36 4.36 1jh4A5 GLN 86 HB2 -0.01 0.05 0.10 -0.04 2.15 2.24 1jh4A5 GLN 86 HB3 -0.01 0.01 0.18 -0.04 2.02 2.15 1jh4A5 GLN 86 HG2 -0.01 -0.05 -0.10 -0.04 2.40 2.20 1jh4A5 GLN 86 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.33 1jh4A5 GLN 86 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1jh4A5 GLN 86 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.58 1jh4A5 LYS 87 H -0.00 0.31 -0.02 -0.55 8.42 8.15 1jh4A5 LYS 87 HA -0.00 0.10 0.53 -0.75 4.32 4.19 1jh4A5 LYS 87 HB2 -0.00 0.05 0.07 -0.04 1.87 1.95 1jh4A5 LYS 87 HB3 -0.00 -0.11 0.17 -0.04 1.79 1.80 1jh4A5 LYS 87 HG2 -0.00 0.00 -0.12 -0.04 1.46 1.30 1jh4A5 LYS 87 HG3 -0.00 0.05 -0.05 -0.04 1.46 1.43 1jh4A5 LYS 87 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.65 1jh4A5 LYS 87 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1jh4A5 LYS 87 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1jh4A5 LYS 87 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1jh4A5 ALA 88 H -0.00 0.05 0.13 -0.55 8.40 8.03 1jh4A5 ALA 88 HA -0.00 0.15 0.49 -0.75 4.34 4.23 1jh4A5 ALA 88 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 1jh4A5 VAL 89 H -0.00 0.13 0.09 -0.55 8.24 7.91 1jh4A5 VAL 89 HA -0.00 0.11 0.50 -0.75 4.13 3.99 1jh4A5 VAL 89 HB -0.00 -0.02 0.23 -0.04 2.12 2.29 1jh4A5 VAL 89 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.91 1jh4A5 VAL 89 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1jh4A5 ASN 90 H -0.00 0.34 0.17 -0.55 8.53 8.50 1jh4A5 ASN 90 HA -0.00 0.15 0.74 -0.75 4.76 4.89 1jh4A5 ASN 90 HB2 -0.00 -0.08 0.18 -0.04 2.88 2.95 1jh4A5 ASN 90 HB3 -0.00 0.00 0.02 -0.04 2.79 2.77 1jh4A5 ASN 90 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 1jh4A5 ASN 90 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1jh4A5 SER 91 H -0.00 0.04 0.10 -0.55 8.46 8.06 1jh4A5 SER 91 HA -0.00 0.19 0.64 -0.75 4.49 4.56 1jh4A5 SER 91 HB2 -0.00 0.07 -0.04 -0.04 3.95 3.94 1jh4A5 SER 91 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 1jh4A5 ALA 92 H -0.00 0.12 0.09 -0.55 8.40 8.06 1jh4A5 ALA 92 HA -0.00 0.15 0.64 -0.75 4.34 4.37 1jh4A5 ALA 92 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1jh4A5 THR 93 H -0.00 0.26 0.15 -0.55 8.28 8.13 1jh4A5 THR 93 HA -0.00 0.11 0.84 -0.75 4.39 4.59 1jh4A5 THR 93 HB -0.00 0.01 0.03 -0.04 4.32 4.32 1jh4A5 THR 93 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.18 1jh4A5 GLY 94 H -0.00 0.13 0.14 -0.55 8.43 8.15 1jh4A5 GLY 94 HA2 -0.00 0.10 0.66 -0.51 4.01 4.26 1jh4A5 GLY 94 HA3 -0.00 0.01 0.26 -0.51 4.01 3.78 1jh4A5 VAL 95 H -0.00 0.13 0.13 -0.55 8.24 7.95 1jh4A5 VAL 95 HA -0.00 0.20 0.79 -0.75 4.13 4.37 1jh4A5 VAL 95 HB -0.00 0.09 0.01 -0.04 2.12 2.18 1jh4A5 VAL 95 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 1jh4A5 VAL 95 HG23 -0.00 -0.02 0.08 -0.04 0.95 0.96 1jh4A5 PRO 96 HA -0.00 0.02 0.41 -0.51 4.44 4.35 1jh4A5 PRO 96 HB2 -0.00 -0.03 -0.01 -0.04 2.28 2.19 1jh4A5 PRO 96 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1jh4A5 PRO 96 HG2 -0.00 0.09 0.10 -0.04 2.03 2.18 1jh4A5 PRO 96 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 1jh4A5 PRO 96 HD2 -0.00 0.08 0.27 -0.04 3.68 3.98 1jh4A5 PRO 96 HD3 -0.00 0.27 0.22 -0.04 3.65 4.09 1jh4A5 THR 97 H -0.00 0.12 0.10 -0.55 8.28 7.95 1jh4A5 THR 97 HA -0.00 0.20 0.61 -0.75 4.39 4.44 1jh4A5 THR 97 HB -0.00 0.03 0.10 -0.04 4.32 4.41 1jh4A5 THR 97 HG23 -0.00 -0.02 0.05 -0.04 1.22 1.21 1jh4A5 VAL 98 H -0.00 0.31 -0.87 -0.55 8.24 7.13 1jh4A5 VAL 98 HA -0.00 0.24 0.64 -0.75 4.13 4.25 1jh4A5 VAL 98 HB -0.00 0.03 0.01 -0.04 2.12 2.12 1jh4A5 VAL 98 HG13 -0.00 0.03 -0.18 -0.04 0.97 0.79 1jh4A5 VAL 98 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.82