============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 3 1.000 59.876 43.636 83.196 -99.200 -91.000 PHE 36 1.000 69.514 41.344 86.484 -99.200 -91.000 HIS 57 0.900 72.849 53.078 98.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jfiA1 ALA 10 HA -0.18 -0.11 0.22 -0.75 4.34 3.51 1jfiA1 ALA 10 HB3 -0.20 0.00 -0.01 -0.04 1.41 1.16 1jfiA1 ARG 11 H -0.27 0.07 0.09 -0.55 8.46 7.80 1jfiA1 ARG 11 HA -0.31 0.12 0.64 -0.75 4.34 4.04 1jfiA1 ARG 11 HB2 -0.11 0.01 0.05 -0.04 1.90 1.82 1jfiA1 ARG 11 HB3 -0.14 -0.03 0.10 -0.04 1.80 1.69 1jfiA1 ARG 11 HG2 -0.05 -0.05 -0.09 -0.04 1.67 1.44 1jfiA1 ARG 11 HG3 -0.07 0.07 -0.49 -0.04 1.67 1.13 1jfiA1 ARG 11 HD2 0.01 0.08 0.08 -0.04 3.22 3.34 1jfiA1 ARG 11 HD3 -0.03 0.01 0.05 -0.04 3.22 3.21 1jfiA1 PHE 12 H -0.01 0.13 0.15 -0.55 8.34 8.06 1jfiA1 PHE 12 HA 0.01 0.26 0.96 -0.75 4.62 5.10 1jfiA1 PHE 12 HB2 0.01 -0.05 0.04 -0.04 3.15 3.11 1jfiA1 PHE 12 HB3 0.01 0.01 -0.00 -0.04 3.06 3.04 1jfiA1 PHE 12 HD2 0.02 -0.00 -0.01 -0.04 7.28 7.25 1jfiA1 PHE 12 HE2 0.03 -0.03 -0.10 -0.04 7.38 7.25 1jfiA1 PHE 12 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 1jfiA1 PRO 13 HA 0.05 0.12 0.43 -0.51 4.44 4.53 1jfiA1 PRO 13 HB2 0.06 -0.12 0.19 -0.04 2.28 2.37 1jfiA1 PRO 13 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 1jfiA1 PRO 13 HG2 0.08 0.07 0.10 -0.04 2.03 2.23 1jfiA1 PRO 13 HG3 0.06 0.10 0.10 -0.04 2.03 2.24 1jfiA1 PRO 13 HD2 0.20 0.10 0.14 -0.04 3.68 4.08 1jfiA1 PRO 13 HD3 0.19 0.26 0.27 -0.04 3.65 4.33 1jfiA1 PRO 14 HA 0.04 0.11 0.36 -0.51 4.44 4.43 1jfiA1 PRO 14 HB2 0.02 -0.01 0.08 -0.04 2.28 2.33 1jfiA1 PRO 14 HB3 0.02 0.01 -0.01 -0.04 2.02 2.00 1jfiA1 PRO 14 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 1jfiA1 PRO 14 HG3 0.04 0.12 0.07 -0.04 2.03 2.22 1jfiA1 PRO 14 HD2 0.02 0.02 0.22 -0.04 3.68 3.91 1jfiA1 PRO 14 HD3 0.04 0.35 0.30 -0.04 3.65 4.29 1jfiA1 ALA 15 H 0.02 0.16 -0.13 -0.55 8.40 7.91 1jfiA1 ALA 15 HA 0.01 0.08 0.38 -0.75 4.34 4.05 1jfiA1 ALA 15 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1jfiA1 ARG 16 H 0.03 0.09 -0.29 -0.55 8.46 7.74 1jfiA1 ARG 16 HA 0.01 0.05 0.41 -0.75 4.34 4.07 1jfiA1 ARG 16 HB2 0.03 -0.03 0.08 -0.04 1.90 1.94 1jfiA1 ARG 16 HB3 0.04 0.15 0.13 -0.04 1.80 2.08 1jfiA1 ARG 16 HG2 0.02 0.01 -0.02 -0.04 1.67 1.65 1jfiA1 ARG 16 HG3 0.01 0.03 -0.27 -0.04 1.67 1.39 1jfiA1 ARG 16 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1jfiA1 ARG 16 HD3 0.01 -0.05 0.10 -0.04 3.22 3.24 1jfiA1 ILE 17 H 0.03 0.53 -0.12 -0.55 8.25 8.14 1jfiA1 ILE 17 HA -0.01 0.02 0.39 -0.75 4.18 3.83 1jfiA1 ILE 17 HB 0.03 0.05 0.16 -0.04 1.89 2.08 1jfiA1 ILE 17 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 1jfiA1 ILE 17 HG13 0.04 0.02 -0.10 -0.04 1.21 1.13 1jfiA1 ILE 17 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 1jfiA1 ILE 17 HD13 0.10 -0.00 -0.21 -0.04 0.88 0.72 1jfiA1 LYS 18 H 0.01 0.65 -0.11 -0.55 8.42 8.41 1jfiA1 LYS 18 HA -0.00 0.01 0.44 -0.75 4.32 4.02 1jfiA1 LYS 18 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 1jfiA1 LYS 18 HB3 0.00 0.08 0.13 -0.04 1.79 1.97 1jfiA1 LYS 18 HG2 0.00 0.04 -0.23 -0.04 1.46 1.23 1jfiA1 LYS 18 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1jfiA1 LYS 18 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1jfiA1 LYS 18 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1jfiA1 LYS 18 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1jfiA1 LYS 18 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1jfiA1 LYS 19 H 0.00 0.51 -0.09 -0.55 8.42 8.29 1jfiA1 LYS 19 HA -0.00 0.03 0.38 -0.75 4.32 3.98 1jfiA1 LYS 19 HB2 0.00 0.09 0.21 -0.04 1.87 2.13 1jfiA1 LYS 19 HB3 -0.00 0.01 -0.04 -0.04 1.79 1.71 1jfiA1 LYS 19 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 1jfiA1 LYS 19 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1jfiA1 LYS 19 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1jfiA1 LYS 19 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 1jfiA1 LYS 19 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.85 1jfiA1 LYS 19 HE3 0.01 0.01 -0.13 -0.04 2.99 2.83 1jfiA1 ILE 20 H -0.01 0.57 -0.20 -0.55 8.25 8.06 1jfiA1 ILE 20 HA -0.01 0.02 0.38 -0.75 4.18 3.81 1jfiA1 ILE 20 HB -0.02 0.07 0.14 -0.04 1.89 2.04 1jfiA1 ILE 20 HG12 -0.01 -0.05 0.00 -0.04 1.49 1.38 1jfiA1 ILE 20 HG13 -0.01 0.32 0.07 -0.04 1.21 1.55 1jfiA1 ILE 20 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1jfiA1 ILE 20 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1jfiA1 MET 21 H -0.01 0.59 -0.08 -0.55 8.47 8.43 1jfiA1 MET 21 HA -0.02 -0.04 0.38 -0.75 4.52 4.09 1jfiA1 MET 21 HB2 -0.01 0.15 0.17 -0.04 2.15 2.43 1jfiA1 MET 21 HB3 -0.01 -0.06 -0.01 -0.04 2.03 1.90 1jfiA1 MET 21 HG2 -0.02 -0.07 0.03 -0.04 2.63 2.53 1jfiA1 MET 21 HG3 -0.02 0.25 0.10 -0.04 2.56 2.84 1jfiA1 MET 21 HE3 -0.01 -0.02 -0.06 -0.04 2.10 1.97 1jfiA1 GLN 22 H -0.01 0.50 -0.32 -0.55 8.47 8.09 1jfiA1 GLN 22 HA -0.01 0.18 0.66 -0.75 4.36 4.44 1jfiA1 GLN 22 HB2 -0.00 0.02 0.09 -0.04 2.15 2.22 1jfiA1 GLN 22 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.12 1jfiA1 GLN 22 HG2 -0.01 0.07 -0.07 -0.04 2.40 2.35 1jfiA1 GLN 22 HG3 -0.01 0.13 0.04 -0.04 2.39 2.51 1jfiA1 GLN 22 HE21 -0.00 -0.17 -0.01 -0.04 6.97 6.75 1jfiA1 GLN 22 HE22 -0.00 0.34 -0.01 -0.04 7.69 7.98 1jfiA1 THR 23 H -0.01 0.51 -0.56 -0.55 8.28 7.66 1jfiA1 THR 23 HA -0.01 0.03 0.51 -0.75 4.39 4.17 1jfiA1 THR 23 HB -0.01 0.28 0.15 -0.04 4.32 4.69 1jfiA1 THR 23 HG23 -0.01 -0.05 -0.01 -0.04 1.22 1.12 1jfiA1 ASP 24 H -0.01 0.29 -0.33 -0.55 8.40 7.80 1jfiA1 ASP 24 HA -0.01 0.05 0.71 -0.75 4.63 4.62 1jfiA1 ASP 24 HB2 -0.02 0.10 0.14 -0.04 2.71 2.90 1jfiA1 ASP 24 HB3 -0.01 -0.01 0.22 -0.04 2.70 2.86 1jfiA1 GLU 25 H -0.01 0.15 0.12 -0.55 8.60 8.32 1jfiA1 GLU 25 HA -0.01 0.18 0.33 -0.75 4.29 4.05 1jfiA1 GLU 25 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1jfiA1 GLU 25 HB3 -0.00 0.01 0.06 -0.04 1.99 2.01 1jfiA1 GLU 25 HG2 -0.01 0.00 0.11 -0.04 2.34 2.41 1jfiA1 GLU 25 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1jfiA1 GLU 26 H -0.01 -0.01 -0.28 -0.55 8.60 7.75 1jfiA1 GLU 26 HA -0.01 0.08 0.40 -0.75 4.29 4.01 1jfiA1 GLU 26 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.03 1jfiA1 GLU 26 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1jfiA1 GLU 26 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 1jfiA1 GLU 26 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1jfiA1 ILE 27 H -0.01 0.19 -0.29 -0.55 8.25 7.59 1jfiA1 ILE 27 HA -0.01 -0.08 0.43 -0.75 4.18 3.77 1jfiA1 ILE 27 HB -0.01 0.22 0.15 -0.04 1.89 2.21 1jfiA1 ILE 27 HG12 -0.01 0.05 0.02 -0.04 1.49 1.51 1jfiA1 ILE 27 HG13 -0.01 -0.06 -0.01 -0.04 1.21 1.08 1jfiA1 ILE 27 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.63 1jfiA1 ILE 27 HD13 -0.01 -0.05 -0.03 -0.04 0.88 0.75 1jfiA1 GLY 28 H -0.01 0.02 0.14 -0.55 8.43 8.04 1jfiA1 GLY 28 HA2 -0.00 0.18 0.54 -0.51 4.01 4.22 1jfiA1 GLY 28 HA3 -0.00 -0.09 0.42 -0.51 4.01 3.83 1jfiA1 LYS 29 H -0.00 0.06 0.14 -0.55 8.42 8.06 1jfiA1 LYS 29 HA -0.00 0.13 0.51 -0.75 4.32 4.20 1jfiA1 LYS 29 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1jfiA1 LYS 29 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 1jfiA1 LYS 29 HG2 -0.00 0.06 0.02 -0.04 1.46 1.49 1jfiA1 LYS 29 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.47 1jfiA1 LYS 29 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1jfiA1 LYS 29 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 1jfiA1 LYS 29 HE2 -0.00 0.02 0.00 -0.04 2.99 2.98 1jfiA1 LYS 29 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1jfiA1 VAL 30 H -0.00 0.22 0.13 -0.55 8.24 8.04 1jfiA1 VAL 30 HA -0.00 0.13 0.87 -0.75 4.13 4.38 1jfiA1 VAL 30 HB -0.00 0.11 -0.18 -0.04 2.12 2.01 1jfiA1 VAL 30 HG13 -0.00 0.01 -0.00 -0.04 0.97 0.94 1jfiA1 VAL 30 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 1jfiA1 ALA 31 H -0.00 0.16 0.10 -0.55 8.40 8.12 1jfiA1 ALA 31 HA 0.00 0.05 0.44 -0.75 4.34 4.08 1jfiA1 ALA 31 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 1jfiA1 ALA 32 H 0.00 0.16 0.22 -0.55 8.40 8.24 1jfiA1 ALA 32 HA 0.00 0.12 0.37 -0.75 4.34 4.08 1jfiA1 ALA 32 HB3 0.00 0.01 0.11 -0.04 1.41 1.50 1jfiA1 ALA 33 H 0.00 0.04 -0.27 -0.55 8.40 7.63 1jfiA1 ALA 33 HA 0.01 0.09 0.50 -0.75 4.34 4.19 1jfiA1 ALA 33 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1jfiA1 VAL 34 H 0.00 0.60 -0.16 -0.55 8.24 8.13 1jfiA1 VAL 34 HA 0.01 -0.02 0.37 -0.75 4.13 3.73 1jfiA1 VAL 34 HB 0.00 0.27 0.09 -0.04 2.12 2.44 1jfiA1 VAL 34 HG13 -0.00 -0.00 -0.19 -0.04 0.97 0.74 1jfiA1 VAL 34 HG23 0.00 -0.03 0.06 -0.04 0.95 0.94 1jfiA1 PRO 35 HA 0.01 0.04 0.38 -0.51 4.44 4.36 1jfiA1 PRO 35 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1jfiA1 PRO 35 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1jfiA1 PRO 35 HG2 0.01 0.05 -0.01 -0.04 2.03 2.03 1jfiA1 PRO 35 HG3 0.00 0.04 -0.04 -0.04 2.03 1.99 1jfiA1 PRO 35 HD2 0.01 0.35 -0.11 -0.04 3.68 3.88 1jfiA1 PRO 35 HD3 0.00 0.11 -0.00 -0.04 3.65 3.71 1jfiA1 VAL 36 H 0.02 0.31 -0.44 -0.55 8.24 7.58 1jfiA1 VAL 36 HA 0.04 0.09 0.55 -0.75 4.13 4.04 1jfiA1 VAL 36 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 1jfiA1 VAL 36 HG13 0.01 0.01 0.06 -0.04 0.97 1.02 1jfiA1 VAL 36 HG23 0.01 0.19 0.01 -0.04 0.95 1.13 1jfiA1 ILE 37 H 0.02 0.48 0.05 -0.55 8.25 8.25 1jfiA1 ILE 37 HA 0.03 0.07 0.59 -0.75 4.18 4.11 1jfiA1 ILE 37 HB 0.02 -0.02 0.07 -0.04 1.89 1.91 1jfiA1 ILE 37 HG12 0.01 0.35 0.31 -0.04 1.49 2.12 1jfiA1 ILE 37 HG13 0.01 -0.01 -0.13 -0.04 1.21 1.04 1jfiA1 ILE 37 HG23 0.01 0.04 0.04 -0.04 0.93 0.98 1jfiA1 ILE 37 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.82 1jfiA1 ILE 38 H 0.02 0.61 -0.02 -0.55 8.25 8.31 1jfiA1 ILE 38 HA 0.01 0.01 0.38 -0.75 4.18 3.82 1jfiA1 ILE 38 HB 0.01 0.09 0.08 -0.04 1.89 2.02 1jfiA1 ILE 38 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.42 1jfiA1 ILE 38 HG13 -0.00 0.07 -0.02 -0.04 1.21 1.22 1jfiA1 ILE 38 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 1jfiA1 ILE 38 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1jfiA1 SER 39 H 0.06 0.34 -0.47 -0.55 8.46 7.84 1jfiA1 SER 39 HA 0.17 0.01 0.43 -0.75 4.49 4.35 1jfiA1 SER 39 HB2 0.12 0.08 0.16 -0.04 3.95 4.27 1jfiA1 SER 39 HB3 0.09 0.22 0.25 -0.04 3.93 4.45 1jfiA1 ARG 40 H 0.07 0.40 -0.10 -0.55 8.46 8.27 1jfiA1 ARG 40 HA 0.09 0.04 0.43 -0.75 4.34 4.14 1jfiA1 ARG 40 HB2 0.04 0.03 0.21 -0.04 1.90 2.14 1jfiA1 ARG 40 HB3 0.04 0.08 0.17 -0.04 1.80 2.05 1jfiA1 ARG 40 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 1jfiA1 ARG 40 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.61 1jfiA1 ARG 40 HD2 0.03 0.00 0.06 -0.04 3.22 3.28 1jfiA1 ARG 40 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 1jfiA1 ALA 41 H 0.05 0.64 -0.11 -0.55 8.40 8.44 1jfiA1 ALA 41 HA 0.06 0.00 0.46 -0.75 4.34 4.11 1jfiA1 ALA 41 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1jfiA1 LEU 42 H 0.06 0.82 -0.05 -0.55 8.37 8.66 1jfiA1 LEU 42 HA 0.03 -0.03 0.39 -0.75 4.35 3.99 1jfiA1 LEU 42 HB2 -0.07 0.03 0.14 -0.04 1.64 1.70 1jfiA1 LEU 42 HB3 0.02 0.16 0.19 -0.04 1.64 1.97 1jfiA1 LEU 42 HG -0.48 0.01 -0.10 -0.04 1.64 1.03 1jfiA1 LEU 42 HD13 -0.08 -0.02 0.05 -0.04 0.93 0.83 1jfiA1 LEU 42 HD23 -0.38 -0.02 -0.03 -0.04 0.89 0.42 1jfiA1 GLU 43 H 0.22 0.47 -0.31 -0.55 8.60 8.44 1jfiA1 GLU 43 HA 0.36 0.03 0.49 -0.75 4.29 4.41 1jfiA1 GLU 43 HB2 0.25 0.09 0.18 -0.04 2.09 2.57 1jfiA1 GLU 43 HB3 0.13 0.13 0.23 -0.04 1.99 2.44 1jfiA1 GLU 43 HG2 0.08 -0.10 -0.10 -0.04 2.34 2.17 1jfiA1 GLU 43 HG3 0.10 0.08 0.10 -0.04 2.34 2.57 1jfiA1 LEU 44 H 0.12 0.54 -0.02 -0.55 8.37 8.46 1jfiA1 LEU 44 HA 0.07 0.01 0.50 -0.75 4.35 4.18 1jfiA1 LEU 44 HB2 0.09 0.12 0.21 -0.04 1.64 2.01 1jfiA1 LEU 44 HB3 0.07 -0.06 0.05 -0.04 1.64 1.65 1jfiA1 LEU 44 HG 0.06 0.13 0.09 -0.04 1.64 1.88 1jfiA1 LEU 44 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 1jfiA1 LEU 44 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 1jfiA1 PHE 45 H 0.23 0.53 -0.22 -0.55 8.34 8.33 1jfiA1 PHE 45 HA 0.01 0.03 0.51 -0.75 4.62 4.41 1jfiA1 PHE 45 HB2 -0.00 -0.02 0.07 -0.04 3.15 3.16 1jfiA1 PHE 45 HB3 -0.01 0.13 0.17 -0.04 3.06 3.31 1jfiA1 PHE 45 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.22 1jfiA1 PHE 45 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.29 1jfiA1 PHE 45 HZ -0.01 0.00 -0.03 -0.04 7.32 7.23 1jfiA1 LEU 46 H 0.15 0.52 -0.11 -0.55 8.37 8.38 1jfiA1 LEU 46 HA -0.23 0.02 0.52 -0.75 4.35 3.91 1jfiA1 LEU 46 HB2 0.12 0.15 0.17 -0.04 1.64 2.04 1jfiA1 LEU 46 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 1jfiA1 LEU 46 HG 0.19 0.23 0.11 -0.04 1.64 2.13 1jfiA1 LEU 46 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1jfiA1 LEU 46 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.87 1jfiA1 GLU 47 H 0.03 0.49 -0.12 -0.55 8.60 8.44 1jfiA1 GLU 47 HA -0.01 0.03 0.42 -0.75 4.29 3.97 1jfiA1 GLU 47 HB2 0.03 0.09 0.14 -0.04 2.09 2.30 1jfiA1 GLU 47 HB3 0.01 0.07 0.15 -0.04 1.99 2.18 1jfiA1 GLU 47 HG2 -0.01 -0.03 -0.18 -0.04 2.34 2.08 1jfiA1 GLU 47 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1jfiA1 SER 48 H -0.05 0.47 -0.18 -0.55 8.46 8.15 1jfiA1 SER 48 HA -0.04 0.02 0.43 -0.75 4.49 4.15 1jfiA1 SER 48 HB2 -0.02 0.04 0.15 -0.04 3.95 4.08 1jfiA1 SER 48 HB3 -0.08 0.08 0.16 -0.04 3.93 4.04 1jfiA1 LEU 49 H -0.27 0.51 -0.20 -0.55 8.37 7.85 1jfiA1 LEU 49 HA -0.19 0.05 0.49 -0.75 4.35 3.95 1jfiA1 LEU 49 HB2 -0.74 0.03 0.13 -0.04 1.64 1.02 1jfiA1 LEU 49 HB3 -0.48 0.07 0.26 -0.04 1.64 1.45 1jfiA1 LEU 49 HG -0.16 -0.03 -0.32 -0.04 1.64 1.10 1jfiA1 LEU 49 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 1jfiA1 LEU 49 HD23 -0.26 -0.02 -0.05 -0.04 0.89 0.52 1jfiA1 LEU 50 H -0.12 0.87 0.04 -0.55 8.37 8.62 1jfiA1 LEU 50 HA -0.05 -0.01 0.42 -0.75 4.35 3.95 1jfiA1 LEU 50 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 1jfiA1 LEU 50 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 1jfiA1 LEU 50 HG -0.05 0.18 0.13 -0.04 1.64 1.86 1jfiA1 LEU 50 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1jfiA1 LEU 50 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.79 1jfiA1 LYS 51 H -0.05 0.52 -0.29 -0.55 8.42 8.05 1jfiA1 LYS 51 HA -0.03 0.01 0.42 -0.75 4.32 3.97 1jfiA1 LYS 51 HB2 -0.03 0.16 0.14 -0.04 1.87 2.11 1jfiA1 LYS 51 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 1jfiA1 LYS 51 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.36 1jfiA1 LYS 51 HG3 -0.02 0.19 0.12 -0.04 1.46 1.71 1jfiA1 LYS 51 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1jfiA1 LYS 51 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.59 1jfiA1 LYS 51 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1jfiA1 LYS 51 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1jfiA1 LYS 52 H -0.05 0.39 -0.33 -0.55 8.42 7.87 1jfiA1 LYS 52 HA -0.03 0.05 0.64 -0.75 4.32 4.24 1jfiA1 LYS 52 HB2 -0.05 0.13 0.24 -0.04 1.87 2.15 1jfiA1 LYS 52 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1jfiA1 LYS 52 HG2 -0.04 0.15 0.12 -0.04 1.46 1.65 1jfiA1 LYS 52 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.42 1jfiA1 LYS 52 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1jfiA1 LYS 52 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 1jfiA1 LYS 52 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1jfiA1 LYS 52 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1jfiA1 ALA 53 H -0.04 0.62 0.06 -0.55 8.40 8.49 1jfiA1 ALA 53 HA -0.00 0.13 0.37 -0.75 4.34 4.08 1jfiA1 ALA 53 HB3 0.00 -0.00 -0.00 -0.04 1.41 1.36 1jfiA1 CYS 54 H -0.03 0.42 -0.47 -0.55 8.50 7.88 1jfiA1 CYS 54 HA -0.05 -0.01 0.40 -0.75 4.58 4.17 1jfiA1 CYS 54 HB2 -0.02 0.09 0.08 -0.04 2.97 3.07 1jfiA1 CYS 54 HB3 -0.03 0.12 0.05 -0.04 2.97 3.07 1jfiA1 GLN 55 H -0.04 0.34 -0.35 -0.55 8.47 7.89 1jfiA1 GLN 55 HA -0.04 0.00 0.42 -0.75 4.36 3.99 1jfiA1 GLN 55 HB2 -0.03 0.26 0.26 -0.04 2.15 2.60 1jfiA1 GLN 55 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.91 1jfiA1 GLN 55 HG2 -0.02 -0.08 0.07 -0.04 2.40 2.33 1jfiA1 GLN 55 HG3 -0.03 0.23 0.20 -0.04 2.39 2.75 1jfiA1 GLN 55 HE21 -0.02 -0.08 -0.01 -0.04 6.97 6.82 1jfiA1 GLN 55 HE22 -0.02 0.18 -0.02 -0.04 7.69 7.78 1jfiA1 VAL 56 H -0.04 0.50 -0.09 -0.55 8.24 8.06 1jfiA1 VAL 56 HA -0.04 0.01 0.31 -0.75 4.13 3.66 1jfiA1 VAL 56 HB -0.01 0.14 0.13 -0.04 2.12 2.34 1jfiA1 VAL 56 HG13 0.08 -0.03 -0.08 -0.04 0.97 0.90 1jfiA1 VAL 56 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 1jfiA1 THR 57 H -0.17 0.40 -0.48 -0.55 8.28 7.48 1jfiA1 THR 57 HA -0.99 -0.02 0.43 -0.75 4.39 3.05 1jfiA1 THR 57 HB -0.25 0.01 -0.15 -0.04 4.32 3.89 1jfiA1 THR 57 HG23 -0.19 0.11 0.05 -0.04 1.22 1.15 1jfiA1 GLN 58 H -0.11 0.53 -0.11 -0.55 8.47 8.24 1jfiA1 GLN 58 HA -0.07 0.06 0.44 -0.75 4.36 4.03 1jfiA1 GLN 58 HB2 -0.05 0.09 0.12 -0.04 2.15 2.28 1jfiA1 GLN 58 HB3 -0.04 -0.08 0.15 -0.04 2.02 2.01 1jfiA1 GLN 58 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.28 1jfiA1 GLN 58 HG3 -0.06 0.20 0.06 -0.04 2.39 2.56 1jfiA1 GLN 58 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.81 1jfiA1 GLN 58 HE22 -0.03 0.05 -0.10 -0.04 7.69 7.57 1jfiA1 SER 59 H -0.10 0.26 -0.87 -0.55 8.46 7.20 1jfiA1 SER 59 HA -0.03 0.11 0.79 -0.75 4.49 4.61 1jfiA1 SER 59 HB2 -0.02 -0.10 0.14 -0.04 3.95 3.93 1jfiA1 SER 59 HB3 -0.03 0.03 -0.03 -0.04 3.93 3.86 1jfiA1 ARG 60 H -0.06 0.41 -0.43 -0.55 8.46 7.83 1jfiA1 ARG 60 HA 0.01 0.14 0.64 -0.75 4.34 4.38 1jfiA1 ARG 60 HB2 -0.04 0.22 0.15 -0.04 1.90 2.19 1jfiA1 ARG 60 HB3 0.08 -0.09 0.11 -0.04 1.80 1.86 1jfiA1 ARG 60 HG2 -0.02 0.23 -0.27 -0.04 1.67 1.57 1jfiA1 ARG 60 HG3 0.32 -0.13 -0.00 -0.04 1.67 1.82 1jfiA1 ARG 60 HD2 0.09 -0.09 0.05 -0.04 3.22 3.23 1jfiA1 ARG 60 HD3 0.04 0.16 0.09 -0.04 3.22 3.47 1jfiA1 THR 64 HA 0.02 -0.10 0.23 -0.75 4.39 3.79 1jfiA1 THR 64 HB 0.04 -0.04 0.03 -0.04 4.32 4.32 1jfiA1 THR 64 HG23 0.03 0.01 -0.14 -0.04 1.22 1.09 1jfiA1 MET 65 H 0.04 0.07 0.08 -0.55 8.47 8.11 1jfiA1 MET 65 HA 0.21 0.08 0.54 -0.75 4.52 4.59 1jfiA1 MET 65 HB2 0.03 0.04 0.05 -0.04 2.15 2.22 1jfiA1 MET 65 HB3 0.04 -0.04 0.08 -0.04 2.03 2.08 1jfiA1 MET 65 HG2 0.07 -0.01 -0.26 -0.04 2.63 2.38 1jfiA1 MET 65 HG3 0.12 -0.00 -0.06 -0.04 2.56 2.58 1jfiA1 MET 65 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 1jfiA1 THR 66 H 0.47 0.10 0.19 -0.55 8.28 8.50 1jfiA1 THR 66 HA 0.01 0.31 0.99 -0.75 4.39 4.95 1jfiA1 THR 66 HB -0.10 -0.08 0.17 -0.04 4.32 4.27 1jfiA1 THR 66 HG23 0.03 0.09 -0.10 -0.04 1.22 1.20 1jfiA1 THR 67 H -0.05 0.21 0.15 -0.55 8.28 8.04 1jfiA1 THR 67 HA -0.02 0.12 0.38 -0.75 4.39 4.12 1jfiA1 THR 67 HB -0.02 0.06 0.13 -0.04 4.32 4.45 1jfiA1 THR 67 HG23 -0.05 0.01 0.05 -0.04 1.22 1.19 1jfiA1 SER 68 H -0.16 0.07 -0.20 -0.55 8.46 7.62 1jfiA1 SER 68 HA -0.06 0.10 0.48 -0.75 4.49 4.25 1jfiA1 SER 68 HB2 -0.10 0.08 -0.02 -0.04 3.95 3.87 1jfiA1 SER 68 HB3 -0.11 0.02 0.07 -0.04 3.93 3.86 1jfiA1 HIS 69 H -0.42 0.05 -0.14 -0.55 8.41 7.36 1jfiA1 HIS 69 HA -0.01 0.09 0.25 -0.75 4.63 4.21 1jfiA1 HIS 69 HB2 -0.01 0.04 0.02 -0.04 3.26 3.27 1jfiA1 HIS 69 HB3 -0.01 0.14 0.01 -0.04 3.20 3.30 1jfiA1 HIS 69 HD2 -0.00 0.04 -0.11 -0.04 6.97 6.84 1jfiA1 HIS 69 HE1 -0.00 0.16 0.12 -0.04 7.75 7.98 1jfiA1 LEU 70 H 0.03 0.15 -0.72 -0.55 8.37 7.29 1jfiA1 LEU 70 HA 0.02 0.13 0.57 -0.75 4.35 4.32 1jfiA1 LEU 70 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 1jfiA1 LEU 70 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 1jfiA1 LEU 70 HG -0.00 -0.01 -0.06 -0.04 1.64 1.52 1jfiA1 LEU 70 HD13 0.03 0.03 -0.17 -0.04 0.93 0.78 1jfiA1 LEU 70 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.76 1jfiA1 LYS 71 H 0.00 0.49 0.11 -0.55 8.42 8.46 1jfiA1 LYS 71 HA 0.01 0.01 0.38 -0.75 4.32 3.96 1jfiA1 LYS 71 HB2 -0.01 0.07 0.16 -0.04 1.87 2.05 1jfiA1 LYS 71 HB3 0.00 -0.03 0.02 -0.04 1.79 1.75 1jfiA1 LYS 71 HG2 0.00 -0.04 0.07 -0.04 1.46 1.45 1jfiA1 LYS 71 HG3 -0.01 0.32 0.18 -0.04 1.46 1.91 1jfiA1 LYS 71 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 1jfiA1 LYS 71 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1jfiA1 LYS 71 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1jfiA1 LYS 71 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1jfiA1 GLN 72 H 0.02 0.45 -0.43 -0.55 8.47 7.96 1jfiA1 GLN 72 HA 0.01 0.02 0.35 -0.75 4.36 3.99 1jfiA1 GLN 72 HB2 0.03 0.12 -0.02 -0.04 2.15 2.24 1jfiA1 GLN 72 HB3 0.02 -0.02 0.14 -0.04 2.02 2.12 1jfiA1 GLN 72 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.27 1jfiA1 GLN 72 HG3 0.02 0.26 -0.00 -0.04 2.39 2.62 1jfiA1 GLN 72 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 1jfiA1 GLN 72 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1jfiA1 CYS 73 H 0.01 0.20 -0.96 -0.55 8.50 7.20 1jfiA1 CYS 73 HA 0.00 0.14 0.83 -0.75 4.58 4.80 1jfiA1 CYS 73 HB2 -0.02 0.09 0.05 -0.04 2.97 3.06 1jfiA1 CYS 73 HB3 -0.03 -0.08 0.14 -0.04 2.97 2.95 1jfiA1 ILE 74 H 0.02 0.44 0.11 -0.55 8.25 8.27 1jfiA1 ILE 74 HA 0.06 0.16 0.79 -0.75 4.18 4.43 1jfiA1 ILE 74 HB 0.03 0.03 0.13 -0.04 1.89 2.04 1jfiA1 ILE 74 HG12 0.09 0.02 -0.10 -0.04 1.49 1.46 1jfiA1 ILE 74 HG13 0.03 0.04 -0.09 -0.04 1.21 1.16 1jfiA1 ILE 74 HG23 0.07 -0.01 0.12 -0.04 0.93 1.06 1jfiA1 ILE 74 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.81 1jfiA1 GLU 75 H 0.02 0.13 -0.43 -0.55 8.60 7.78 1jfiA1 GLU 75 HA 0.01 0.14 0.40 -0.75 4.29 4.09 1jfiA1 GLU 75 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 1jfiA1 GLU 75 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 1jfiA1 GLU 75 HG2 0.01 0.02 -0.29 -0.04 2.34 2.04 1jfiA1 GLU 75 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23