============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 3 0.900 20.204 -2.372 10.980 -99.200 -91.000 PHE 8 1.000 24.631 -1.104 -1.189 -99.200 -91.000 PHE 11 1.000 17.959 -0.398 3.207 -99.200 -91.000 TYR 13 0.840 13.808 1.334 -4.700 -99.200 -91.000 PHE 20 1.000 -0.032 0.562 1.970 -99.200 -91.000 TYR 39 0.840 -1.939 2.123 6.279 -99.200 -91.000 TYR 40 0.840 -0.984 6.063 -1.008 -99.200 -91.000 PHE 79 1.000 -30.050 -1.039 5.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpnA1 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.57 2jpnA1 GLY 1 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.64 2jpnA1 SER 2 H 0.01 0.03 0.08 -0.55 8.46 8.03 2jpnA1 SER 2 HA 0.01 0.02 0.42 -0.75 4.49 4.19 2jpnA1 SER 2 HB2 0.02 -0.00 0.05 -0.04 3.95 3.98 2jpnA1 SER 2 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2jpnA1 HIS 3 H 0.02 0.20 0.20 -0.55 8.41 8.28 2jpnA1 HIS 3 HA -0.05 0.08 0.55 -0.75 4.63 4.46 2jpnA1 HIS 3 HB2 -0.04 0.19 -0.20 -0.04 3.26 3.18 2jpnA1 HIS 3 HB3 -0.07 0.03 -0.04 -0.04 3.20 3.08 2jpnA1 HIS 3 HD2 -0.05 0.04 -0.02 -0.04 6.97 6.89 2jpnA1 HIS 3 HE1 -0.02 -0.00 0.05 -0.04 7.75 7.74 2jpnA1 MET 4 H -0.94 0.17 0.13 -0.55 8.47 7.28 2jpnA1 MET 4 HA -0.90 -0.05 0.52 -0.75 4.52 3.34 2jpnA1 MET 4 HB2 -0.78 0.09 0.13 -0.04 2.15 1.55 2jpnA1 MET 4 HB3 -0.80 -0.12 0.06 -0.04 2.03 1.14 2jpnA1 MET 4 HG2 -0.06 -0.03 0.05 -0.04 2.63 2.56 2jpnA1 MET 4 HG3 -0.20 0.04 0.11 -0.04 2.56 2.46 2jpnA1 MET 4 HE3 0.12 0.01 0.01 -0.04 2.10 2.21 2jpnA1 LEU 5 H -1.65 0.04 0.21 -0.55 8.37 6.42 2jpnA1 LEU 5 HA -0.22 0.26 0.52 -0.75 4.35 4.17 2jpnA1 LEU 5 HB2 0.07 -0.16 0.10 -0.04 1.64 1.61 2jpnA1 LEU 5 HB3 0.04 0.05 0.14 -0.04 1.64 1.83 2jpnA1 LEU 5 HG -0.20 0.17 0.01 -0.04 1.64 1.58 2jpnA1 LEU 5 HD13 -0.10 -0.04 0.08 -0.04 0.93 0.84 2jpnA1 LEU 5 HD23 -0.28 0.01 0.03 -0.04 0.89 0.61 2jpnA1 LEU 6 H -0.65 -0.00 -0.25 -0.55 8.37 6.92 2jpnA1 LEU 6 HA 0.11 0.02 0.28 -0.75 4.35 4.00 2jpnA1 LEU 6 HB2 -0.09 0.05 -0.19 -0.04 1.64 1.37 2jpnA1 LEU 6 HB3 -0.00 0.16 -0.15 -0.04 1.64 1.60 2jpnA1 LEU 6 HG 0.03 0.02 -0.00 -0.04 1.64 1.64 2jpnA1 LEU 6 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 2jpnA1 LEU 6 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2jpnA1 GLU 7 H 0.23 0.48 -0.40 -0.55 8.60 8.37 2jpnA1 GLU 7 HA -0.06 0.18 0.74 -0.75 4.29 4.39 2jpnA1 GLU 7 HB2 -0.20 0.04 0.08 -0.04 2.09 1.97 2jpnA1 GLU 7 HB3 -0.30 -0.01 0.18 -0.04 1.99 1.82 2jpnA1 GLU 7 HG2 -0.04 0.06 -0.12 -0.04 2.34 2.20 2jpnA1 GLU 7 HG3 0.01 -0.00 -0.17 -0.04 2.34 2.14 2jpnA1 PHE 8 H 0.37 0.11 -0.10 -0.55 8.34 8.17 2jpnA1 PHE 8 HA -0.01 0.23 0.77 -0.75 4.62 4.85 2jpnA1 PHE 8 HB2 0.23 -0.09 -0.02 -0.04 3.15 3.23 2jpnA1 PHE 8 HB3 0.04 -0.14 0.12 -0.04 3.06 3.05 2jpnA1 PHE 8 HD2 0.02 -0.07 -0.05 -0.04 7.28 7.14 2jpnA1 PHE 8 HE2 -0.00 0.05 0.01 -0.04 7.38 7.39 2jpnA1 PHE 8 HZ 0.00 0.04 0.00 -0.04 7.32 7.32 2jpnA1 LYS 9 H 0.01 0.24 0.16 -0.55 8.42 8.27 2jpnA1 LYS 9 HA -0.49 0.17 0.61 -0.75 4.32 3.85 2jpnA1 LYS 9 HB2 -0.38 0.03 0.10 -0.04 1.87 1.58 2jpnA1 LYS 9 HB3 -1.58 -0.01 0.04 -0.04 1.79 0.20 2jpnA1 LYS 9 HG2 -0.50 0.03 0.01 -0.04 1.46 0.96 2jpnA1 LYS 9 HG3 -0.24 0.02 0.03 -0.04 1.46 1.23 2jpnA1 LYS 9 HD2 -0.45 -0.02 0.02 -0.04 1.69 1.20 2jpnA1 LYS 9 HD3 -0.15 0.06 0.01 -0.04 1.68 1.56 2jpnA1 LYS 9 HE2 -0.09 0.03 0.04 -0.04 2.99 2.93 2jpnA1 LYS 9 HE3 -0.16 -0.04 0.03 -0.04 2.99 2.77 2jpnA1 GLN 10 H 0.02 0.15 -0.05 -0.55 8.47 8.04 2jpnA1 GLN 10 HA -0.02 0.10 -0.04 -0.75 4.36 3.65 2jpnA1 GLN 10 HB2 0.11 0.02 0.06 -0.04 2.15 2.30 2jpnA1 GLN 10 HB3 0.04 0.10 0.03 -0.04 2.02 2.15 2jpnA1 GLN 10 HG2 0.00 0.02 0.06 -0.04 2.40 2.45 2jpnA1 GLN 10 HG3 0.05 -0.10 0.11 -0.04 2.39 2.42 2jpnA1 GLN 10 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 2jpnA1 GLN 10 HE22 -0.06 0.07 0.02 -0.04 7.69 7.68 2jpnA1 PHE 11 H 0.25 0.10 -0.06 -0.55 8.34 8.07 2jpnA1 PHE 11 HA 0.03 0.16 0.43 -0.75 4.62 4.48 2jpnA1 PHE 11 HB2 0.01 0.10 0.07 -0.04 3.15 3.28 2jpnA1 PHE 11 HB3 -0.01 0.06 0.11 -0.04 3.06 3.18 2jpnA1 PHE 11 HD2 0.00 0.04 -0.02 -0.04 7.28 7.26 2jpnA1 PHE 11 HE2 0.04 0.04 -0.04 -0.04 7.38 7.39 2jpnA1 PHE 11 HZ 0.01 0.13 -0.05 -0.04 7.32 7.37 2jpnA1 LEU 12 H -0.61 0.22 -0.23 -0.55 8.37 7.21 2jpnA1 LEU 12 HA -0.06 0.10 0.61 -0.75 4.35 4.24 2jpnA1 LEU 12 HB2 -0.25 0.15 0.13 -0.04 1.64 1.63 2jpnA1 LEU 12 HB3 0.08 -0.04 -0.07 -0.04 1.64 1.56 2jpnA1 LEU 12 HG -0.14 0.01 0.03 -0.04 1.64 1.49 2jpnA1 LEU 12 HD13 -0.83 -0.00 0.00 -0.04 0.93 0.05 2jpnA1 LEU 12 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 2jpnA1 TYR 13 H 0.13 0.50 -0.06 -0.55 8.29 8.32 2jpnA1 TYR 13 HA -0.05 0.03 0.41 -0.75 4.56 4.20 2jpnA1 TYR 13 HB2 -0.04 0.01 -0.03 -0.04 3.06 2.95 2jpnA1 TYR 13 HB3 -0.03 0.05 0.02 -0.04 2.98 2.98 2jpnA1 TYR 13 HD2 -0.07 -0.03 -0.14 -0.04 7.15 6.87 2jpnA1 TYR 13 HE2 -0.05 0.02 0.01 -0.04 6.85 6.79 2jpnA1 GLU 14 H 0.10 0.40 -0.17 -0.55 8.60 8.38 2jpnA1 GLU 14 HA 0.05 0.12 0.63 -0.75 4.29 4.33 2jpnA1 GLU 14 HB2 0.07 0.03 0.09 -0.04 2.09 2.23 2jpnA1 GLU 14 HB3 0.08 0.06 0.09 -0.04 1.99 2.18 2jpnA1 GLU 14 HG2 0.06 -0.02 -0.14 -0.04 2.34 2.20 2jpnA1 GLU 14 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2jpnA1 ALA 15 H 0.06 0.19 -0.34 -0.55 8.40 7.77 2jpnA1 ALA 15 HA 0.07 0.04 0.30 -0.75 4.34 3.99 2jpnA1 ALA 15 HB3 0.05 0.07 0.17 -0.04 1.41 1.66 2jpnA1 SER 16 H 0.01 0.34 -0.39 -0.55 8.46 7.87 2jpnA1 SER 16 HA -0.02 0.01 0.24 -0.75 4.49 3.96 2jpnA1 SER 16 HB2 -0.07 0.16 -0.05 -0.04 3.95 3.95 2jpnA1 SER 16 HB3 -0.11 -0.02 -0.07 -0.04 3.93 3.69 2jpnA1 ILE 17 H 0.02 0.38 -0.34 -0.55 8.25 7.76 2jpnA1 ILE 17 HA 0.04 -0.02 0.55 -0.75 4.18 4.00 2jpnA1 ILE 17 HB -0.02 0.07 -0.05 -0.04 1.89 1.85 2jpnA1 ILE 17 HG12 -0.06 0.04 -0.11 -0.04 1.49 1.33 2jpnA1 ILE 17 HG13 -0.04 0.02 -0.08 -0.04 1.21 1.08 2jpnA1 ILE 17 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 2jpnA1 ILE 17 HD13 -0.10 -0.04 -0.15 -0.04 0.88 0.54 2jpnA1 ASP 18 H 0.08 0.29 -0.08 -0.55 8.40 8.14 2jpnA1 ASP 18 HA 0.05 0.10 0.18 -0.75 4.63 4.20 2jpnA1 ASP 18 HB2 0.06 0.14 0.03 -0.04 2.71 2.90 2jpnA1 ASP 18 HB3 0.08 -0.04 0.12 -0.04 2.70 2.82 2jpnA1 GLU 19 H 0.11 -0.06 -0.00 -0.55 8.60 8.11 2jpnA1 GLU 19 HA 0.05 0.22 0.65 -0.75 4.29 4.45 2jpnA1 GLU 19 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 2jpnA1 GLU 19 HB3 0.03 0.10 -0.04 -0.04 1.99 2.04 2jpnA1 GLU 19 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 2jpnA1 GLU 19 HG3 0.06 -0.04 -0.07 -0.04 2.34 2.25 2jpnA1 PHE 20 H 0.24 0.04 0.03 -0.55 8.34 8.10 2jpnA1 PHE 20 HA 0.07 0.11 0.25 -0.75 4.62 4.29 2jpnA1 PHE 20 HB2 0.06 0.04 0.17 -0.04 3.15 3.38 2jpnA1 PHE 20 HB3 0.02 0.06 0.20 -0.04 3.06 3.31 2jpnA1 PHE 20 HD2 0.07 -0.03 -0.03 -0.04 7.28 7.24 2jpnA1 PHE 20 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 2jpnA1 PHE 20 HZ -0.06 0.02 -0.01 -0.04 7.32 7.23 2jpnA1 MET 21 H 0.18 0.17 -0.08 -0.55 8.47 8.20 2jpnA1 MET 21 HA 0.09 0.05 0.33 -0.75 4.52 4.23 2jpnA1 MET 21 HB2 0.05 0.14 0.06 -0.04 2.15 2.36 2jpnA1 MET 21 HB3 0.03 0.07 -0.05 -0.04 2.03 2.04 2jpnA1 MET 21 HG2 -0.00 -0.08 0.04 -0.04 2.63 2.54 2jpnA1 MET 21 HG3 -0.00 0.05 -0.01 -0.04 2.56 2.56 2jpnA1 MET 21 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 2jpnA1 GLY 22 H 0.08 0.16 -0.65 -0.55 8.43 7.46 2jpnA1 GLY 22 HA2 0.02 0.07 0.60 -0.51 4.01 4.19 2jpnA1 GLY 22 HA3 0.03 0.11 0.22 -0.51 4.01 3.85 2jpnA1 LYS 23 H 0.05 0.37 -0.14 -0.55 8.42 8.15 2jpnA1 LYS 23 HA -0.04 0.09 0.31 -0.75 4.32 3.93 2jpnA1 LYS 23 HB2 -0.13 0.00 0.02 -0.04 1.87 1.72 2jpnA1 LYS 23 HB3 -0.07 0.06 -0.01 -0.04 1.79 1.73 2jpnA1 LYS 23 HG2 -0.12 0.12 0.16 -0.04 1.46 1.58 2jpnA1 LYS 23 HG3 -0.18 -0.00 -0.12 -0.04 1.46 1.11 2jpnA1 LYS 23 HD2 -0.33 -0.07 -0.10 -0.04 1.69 1.15 2jpnA1 LYS 23 HD3 -0.93 -0.02 -0.01 -0.04 1.68 0.67 2jpnA1 LYS 23 HE2 -0.63 0.00 -0.04 -0.04 2.99 2.28 2jpnA1 LYS 23 HE3 -0.30 0.03 -0.04 -0.04 2.99 2.64 2jpnA1 ILE 24 H 0.09 0.53 -0.02 -0.55 8.25 8.29 2jpnA1 ILE 24 HA 0.03 0.04 0.62 -0.75 4.18 4.11 2jpnA1 ILE 24 HB 0.04 0.05 -0.08 -0.04 1.89 1.86 2jpnA1 ILE 24 HG12 0.26 0.07 -0.08 -0.04 1.49 1.69 2jpnA1 ILE 24 HG13 0.08 0.14 0.08 -0.04 1.21 1.46 2jpnA1 ILE 24 HG23 0.11 -0.02 0.02 -0.04 0.93 1.00 2jpnA1 ILE 24 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.72 2jpnA1 ALA 25 H 0.03 0.39 -0.24 -0.55 8.40 8.04 2jpnA1 ALA 25 HA 0.01 0.02 0.41 -0.75 4.34 4.03 2jpnA1 ALA 25 HB3 0.01 -0.00 0.16 -0.04 1.41 1.54 2jpnA1 SER 26 H 0.00 0.32 -0.62 -0.55 8.46 7.61 2jpnA1 SER 26 HA -0.00 0.10 0.71 -0.75 4.49 4.54 2jpnA1 SER 26 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.88 2jpnA1 SER 26 HB3 -0.01 0.08 0.08 -0.04 3.93 4.04 2jpnA1 CYS 27 H -0.00 0.47 -0.32 -0.55 8.50 8.10 2jpnA1 CYS 27 HA -0.02 0.14 0.14 -0.75 4.58 4.10 2jpnA1 CYS 27 HB2 -0.00 -0.16 0.06 -0.04 2.97 2.83 2jpnA1 CYS 27 HB3 0.00 0.06 0.25 -0.04 2.97 3.24 2jpnA1 GLN 28 H -0.00 0.16 -0.36 -0.55 8.47 7.72 2jpnA1 GLN 28 HA -0.00 0.03 0.24 -0.75 4.36 3.87 2jpnA1 GLN 28 HB2 -0.01 0.11 -0.12 -0.04 2.15 2.09 2jpnA1 GLN 28 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 2jpnA1 GLN 28 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 2jpnA1 GLN 28 HG3 -0.01 0.11 -0.21 -0.04 2.39 2.24 2jpnA1 GLN 28 HE21 -0.02 0.45 -0.01 -0.04 6.97 7.35 2jpnA1 GLN 28 HE22 -0.02 -0.11 -0.02 -0.04 7.69 7.51 2jpnA1 THR 29 H -0.00 0.22 -0.73 -0.55 8.28 7.21 2jpnA1 THR 29 HA -0.00 0.19 0.72 -0.75 4.39 4.55 2jpnA1 THR 29 HB -0.01 -0.27 0.02 -0.04 4.32 4.03 2jpnA1 THR 29 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.15 2jpnA1 LEU 30 H -0.00 0.27 0.14 -0.55 8.37 8.23 2jpnA1 LEU 30 HA 0.00 0.11 0.55 -0.75 4.35 4.26 2jpnA1 LEU 30 HB2 -0.00 0.23 -0.16 -0.04 1.64 1.66 2jpnA1 LEU 30 HB3 -0.00 0.02 -0.06 -0.04 1.64 1.56 2jpnA1 LEU 30 HG 0.01 -0.12 0.08 -0.04 1.64 1.56 2jpnA1 LEU 30 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 2jpnA1 LEU 30 HD23 0.00 0.01 -0.15 -0.04 0.89 0.72 2jpnA1 GLU 31 H -0.00 0.10 -0.06 -0.55 8.60 8.09 2jpnA1 GLU 31 HA 0.00 0.12 0.33 -0.75 4.29 3.99 2jpnA1 GLU 31 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 2jpnA1 GLU 31 HB3 -0.01 0.02 0.03 -0.04 1.99 2.00 2jpnA1 GLU 31 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 2jpnA1 GLU 31 HG3 -0.01 0.03 0.04 -0.04 2.34 2.37 2jpnA1 GLY 32 H -0.00 0.01 -0.48 -0.55 8.43 7.42 2jpnA1 GLY 32 HA2 0.00 0.09 0.77 -0.51 4.01 4.36 2jpnA1 GLY 32 HA3 -0.01 0.21 0.30 -0.51 4.01 4.00 2jpnA1 LEU 33 H 0.01 0.53 -0.08 -0.55 8.37 8.28 2jpnA1 LEU 33 HA 0.03 0.03 0.42 -0.75 4.35 4.08 2jpnA1 LEU 33 HB2 0.01 0.11 0.17 -0.04 1.64 1.90 2jpnA1 LEU 33 HB3 0.01 0.08 0.26 -0.04 1.64 1.95 2jpnA1 LEU 33 HG 0.02 -0.02 -0.21 -0.04 1.64 1.39 2jpnA1 LEU 33 HD13 0.02 -0.00 0.09 -0.04 0.93 1.00 2jpnA1 LEU 33 HD23 0.00 0.04 -0.12 -0.04 0.89 0.78 2jpnA1 GLU 34 H 0.02 0.79 -0.11 -0.55 8.60 8.76 2jpnA1 GLU 34 HA 0.05 0.02 0.48 -0.75 4.29 4.09 2jpnA1 GLU 34 HB2 0.02 0.14 0.10 -0.04 2.09 2.31 2jpnA1 GLU 34 HB3 0.03 -0.00 -0.05 -0.04 1.99 1.93 2jpnA1 GLU 34 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 2jpnA1 GLU 34 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.20 2jpnA1 GLU 35 H 0.04 0.24 -0.45 -0.55 8.60 7.88 2jpnA1 GLU 35 HA 0.06 0.05 0.68 -0.75 4.29 4.33 2jpnA1 GLU 35 HB2 0.01 0.12 0.23 -0.04 2.09 2.41 2jpnA1 GLU 35 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 2jpnA1 GLU 35 HG2 0.02 0.08 0.11 -0.04 2.34 2.52 2jpnA1 GLU 35 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 2jpnA1 LEU 36 H 0.06 0.79 0.06 -0.55 8.37 8.73 2jpnA1 LEU 36 HA 0.23 0.02 0.48 -0.75 4.35 4.33 2jpnA1 LEU 36 HB2 0.10 0.14 0.14 -0.04 1.64 1.98 2jpnA1 LEU 36 HB3 0.15 -0.08 0.02 -0.04 1.64 1.69 2jpnA1 LEU 36 HG -0.01 0.19 -0.05 -0.04 1.64 1.74 2jpnA1 LEU 36 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2jpnA1 LEU 36 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 2jpnA1 GLU 37 H 0.12 0.61 -0.17 -0.55 8.60 8.62 2jpnA1 GLU 37 HA 0.20 0.00 0.35 -0.75 4.29 4.10 2jpnA1 GLU 37 HB2 0.08 0.16 0.20 -0.04 2.09 2.49 2jpnA1 GLU 37 HB3 0.10 0.14 0.13 -0.04 1.99 2.32 2jpnA1 GLU 37 HG2 0.13 -0.06 0.06 -0.04 2.34 2.43 2jpnA1 GLU 37 HG3 0.07 -0.01 -0.01 -0.04 2.34 2.34 2jpnA1 ALA 38 H 0.12 0.50 -0.24 -0.55 8.40 8.23 2jpnA1 ALA 38 HA 0.08 0.06 0.61 -0.75 4.34 4.35 2jpnA1 ALA 38 HB3 0.07 0.04 0.14 -0.04 1.41 1.62 2jpnA1 TYR 39 H 0.24 0.65 -0.19 -0.55 8.29 8.43 2jpnA1 TYR 39 HA 0.05 0.00 0.34 -0.75 4.56 4.20 2jpnA1 TYR 39 HB2 0.01 -0.02 0.08 -0.04 3.06 3.09 2jpnA1 TYR 39 HB3 0.02 0.13 0.23 -0.04 2.98 3.32 2jpnA1 TYR 39 HD2 -0.03 0.05 0.05 -0.04 7.15 7.18 2jpnA1 TYR 39 HE2 -0.74 -0.03 -0.04 -0.04 6.85 6.00 2jpnA1 TYR 40 H 0.21 0.64 -0.21 -0.55 8.29 8.39 2jpnA1 TYR 40 HA -0.11 -0.05 0.44 -0.75 4.56 4.10 2jpnA1 TYR 40 HB2 0.29 -0.00 0.10 -0.04 3.06 3.41 2jpnA1 TYR 40 HB3 0.07 0.19 0.22 -0.04 2.98 3.41 2jpnA1 TYR 40 HD2 -0.13 0.05 0.05 -0.04 7.15 7.07 2jpnA1 TYR 40 HE2 -0.12 -0.03 -0.03 -0.04 6.85 6.63 2jpnA1 LYS 41 H 0.06 0.50 -0.16 -0.55 8.42 8.26 2jpnA1 LYS 41 HA -0.31 -0.02 0.28 -0.75 4.32 3.52 2jpnA1 LYS 41 HB2 -0.01 0.09 0.20 -0.04 1.87 2.11 2jpnA1 LYS 41 HB3 -0.09 -0.05 0.07 -0.04 1.79 1.69 2jpnA1 LYS 41 HG2 -0.13 -0.07 0.05 -0.04 1.46 1.27 2jpnA1 LYS 41 HG3 0.05 0.03 0.05 -0.04 1.46 1.54 2jpnA1 LYS 41 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2jpnA1 LYS 41 HD3 -0.09 -0.00 0.00 -0.04 1.68 1.55 2jpnA1 LYS 41 HE2 -0.50 0.01 -0.08 -0.04 2.99 2.38 2jpnA1 LYS 41 HE3 -0.76 -0.04 -0.07 -0.04 2.99 2.09 2jpnA1 LYS 42 H -0.03 0.62 -0.08 -0.55 8.42 8.37 2jpnA1 LYS 42 HA -0.02 0.01 0.46 -0.75 4.32 4.02 2jpnA1 LYS 42 HB2 0.02 0.05 0.18 -0.04 1.87 2.09 2jpnA1 LYS 42 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 2jpnA1 LYS 42 HG2 0.04 0.12 -0.10 -0.04 1.46 1.48 2jpnA1 LYS 42 HG3 0.06 -0.06 -0.06 -0.04 1.46 1.37 2jpnA1 LYS 42 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 2jpnA1 LYS 42 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 2jpnA1 LYS 42 HE2 -0.00 -0.00 -0.14 -0.04 2.99 2.80 2jpnA1 LYS 42 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2jpnA1 ARG 43 H -0.13 0.57 -0.15 -0.55 8.46 8.20 2jpnA1 ARG 43 HA -0.02 0.01 0.43 -0.75 4.34 4.01 2jpnA1 ARG 43 HB2 -0.19 0.03 0.11 -0.04 1.90 1.80 2jpnA1 ARG 43 HB3 -0.18 0.16 0.22 -0.04 1.80 1.96 2jpnA1 ARG 43 HG2 -0.01 -0.08 -0.39 -0.04 1.67 1.14 2jpnA1 ARG 43 HG3 0.03 -0.03 -0.06 -0.04 1.67 1.57 2jpnA1 ARG 43 HD2 0.07 0.01 -0.03 -0.04 3.22 3.23 2jpnA1 ARG 43 HD3 0.11 0.03 -0.01 -0.04 3.22 3.31 2jpnA1 VAL 44 H -0.14 0.58 -0.06 -0.55 8.24 8.07 2jpnA1 VAL 44 HA -0.06 -0.07 -0.30 -0.75 4.13 2.94 2jpnA1 VAL 44 HB -0.11 -0.06 -0.04 -0.04 2.12 1.86 2jpnA1 VAL 44 HG13 -0.18 -0.03 0.01 -0.04 0.97 0.73 2jpnA1 VAL 44 HG23 -0.26 0.04 -0.09 -0.04 0.95 0.60 2jpnA1 LYS 45 H -0.07 0.20 -0.47 -0.55 8.42 7.53 2jpnA1 LYS 45 HA -0.04 0.13 0.72 -0.75 4.32 4.38 2jpnA1 LYS 45 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 2jpnA1 LYS 45 HB3 -0.05 -0.00 0.05 -0.04 1.79 1.75 2jpnA1 LYS 45 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.39 2jpnA1 LYS 45 HG3 -0.02 -0.03 -0.21 -0.04 1.46 1.16 2jpnA1 LYS 45 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2jpnA1 LYS 45 HD3 -0.02 -0.07 0.00 -0.04 1.68 1.54 2jpnA1 LYS 45 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.86 2jpnA1 LYS 45 HE3 -0.03 -0.09 0.12 -0.04 2.99 2.95 2jpnA1 GLU 46 H -0.02 0.38 -0.02 -0.55 8.60 8.38 2jpnA1 GLU 46 HA 0.00 0.01 0.51 -0.75 4.29 4.07 2jpnA1 GLU 46 HB2 0.00 0.06 0.19 -0.04 2.09 2.30 2jpnA1 GLU 46 HB3 0.01 0.04 0.14 -0.04 1.99 2.15 2jpnA1 GLU 46 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 2jpnA1 GLU 46 HG3 0.02 -0.05 0.11 -0.04 2.34 2.38 2jpnA1 THR 47 H -0.01 0.14 -0.46 -0.55 8.28 7.40 2jpnA1 THR 47 HA 0.01 0.13 0.37 -0.75 4.39 4.14 2jpnA1 THR 47 HB 0.03 0.14 -0.04 -0.04 4.32 4.41 2jpnA1 THR 47 HG23 0.02 0.04 -0.13 -0.04 1.22 1.10 2jpnA1 GLU 48 H 0.00 -0.04 0.13 -0.55 8.60 8.15 2jpnA1 GLU 48 HA -0.02 0.37 0.93 -0.75 4.29 4.82 2jpnA1 GLU 48 HB2 0.00 -0.11 0.06 -0.04 2.09 2.00 2jpnA1 GLU 48 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 2jpnA1 GLU 48 HG2 0.00 0.23 -0.30 -0.04 2.34 2.23 2jpnA1 GLU 48 HG3 0.01 -0.08 -0.21 -0.04 2.34 2.02 2jpnA1 LEU 49 H -0.01 -0.02 0.16 -0.55 8.37 7.96 2jpnA1 LEU 49 HA -0.03 -0.04 0.29 -0.75 4.35 3.81 2jpnA1 LEU 49 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.63 2jpnA1 LEU 49 HB3 -0.05 0.02 -0.11 -0.04 1.64 1.46 2jpnA1 LEU 49 HG -0.11 0.06 -0.06 -0.04 1.64 1.50 2jpnA1 LEU 49 HD13 -0.06 0.06 -0.01 -0.04 0.93 0.87 2jpnA1 LEU 49 HD23 0.00 -0.05 -0.03 -0.04 0.89 0.77 2jpnA1 LYS 50 H -0.02 0.13 -0.80 -0.55 8.42 7.18 2jpnA1 LYS 50 HA -0.01 0.15 0.19 -0.75 4.32 3.89 2jpnA1 LYS 50 HB2 0.06 0.00 0.17 -0.04 1.87 2.06 2jpnA1 LYS 50 HB3 0.04 0.04 0.00 -0.04 1.79 1.83 2jpnA1 LYS 50 HG2 -0.17 0.01 0.09 -0.04 1.46 1.35 2jpnA1 LYS 50 HG3 -0.30 -0.06 0.11 -0.04 1.46 1.17 2jpnA1 LYS 50 HD2 -0.25 0.04 -0.12 -0.04 1.69 1.32 2jpnA1 LYS 50 HD3 0.15 0.01 -0.13 -0.04 1.68 1.67 2jpnA1 LYS 50 HE2 -0.01 -0.07 -0.40 -0.04 2.99 2.47 2jpnA1 LYS 50 HE3 -0.08 0.12 -0.41 -0.04 2.99 2.58 2jpnA1 ASP 51 H -0.04 0.07 0.16 -0.55 8.40 8.04 2jpnA1 ASP 51 HA -0.05 0.21 0.77 -0.75 4.63 4.80 2jpnA1 ASP 51 HB2 -0.05 0.04 0.07 -0.04 2.71 2.73 2jpnA1 ASP 51 HB3 -0.03 0.07 0.17 -0.04 2.70 2.87 2jpnA1 THR 52 H -0.25 0.05 0.08 -0.55 8.28 7.61 2jpnA1 THR 52 HA -0.21 0.08 0.10 -0.75 4.39 3.60 2jpnA1 THR 52 HB -0.48 -0.03 0.16 -0.04 4.32 3.93 2jpnA1 THR 52 HG23 -0.34 0.02 -0.08 -0.04 1.22 0.77 2jpnA1 ASP 53 H -0.16 0.34 -0.04 -0.55 8.40 7.99 2jpnA1 ASP 53 HA -0.14 0.02 0.42 -0.75 4.63 4.18 2jpnA1 ASP 53 HB2 -0.10 -0.09 0.19 -0.04 2.71 2.67 2jpnA1 ASP 53 HB3 -0.09 0.22 0.25 -0.04 2.70 3.03 2jpnA1 ASP 54 H -0.08 0.31 -0.33 -0.55 8.40 7.76 2jpnA1 ASP 54 HA 0.07 0.01 0.01 -0.75 4.63 3.96 2jpnA1 ASP 54 HB2 -0.03 0.15 0.08 -0.04 2.71 2.87 2jpnA1 ASP 54 HB3 -0.03 0.11 0.16 -0.04 2.70 2.90 2jpnA1 ILE 55 H -0.07 0.38 -0.12 -0.55 8.25 7.89 2jpnA1 ILE 55 HA -0.04 0.06 0.56 -0.75 4.18 4.00 2jpnA1 ILE 55 HB -0.06 0.03 -0.04 -0.04 1.89 1.78 2jpnA1 ILE 55 HG12 -0.04 -0.01 0.00 -0.04 1.49 1.40 2jpnA1 ILE 55 HG13 -0.05 0.06 0.10 -0.04 1.21 1.27 2jpnA1 ILE 55 HG23 -0.03 -0.00 0.02 -0.04 0.93 0.88 2jpnA1 ILE 55 HD13 -0.08 -0.03 -0.16 -0.04 0.88 0.58 2jpnA1 SER 56 H -0.09 0.44 -0.12 -0.55 8.46 8.14 2jpnA1 SER 56 HA -0.06 0.05 0.25 -0.75 4.49 3.97 2jpnA1 SER 56 HB2 -0.10 0.25 0.20 -0.04 3.95 4.25 2jpnA1 SER 56 HB3 -0.07 -0.03 -0.05 -0.04 3.93 3.74 2jpnA1 VAL 57 H -0.14 0.59 -0.04 -0.55 8.24 8.10 2jpnA1 VAL 57 HA -0.12 0.02 0.57 -0.75 4.13 3.84 2jpnA1 VAL 57 HB -0.29 0.12 0.18 -0.04 2.12 2.09 2jpnA1 VAL 57 HG13 -0.58 0.01 -0.08 -0.04 0.97 0.28 2jpnA1 VAL 57 HG23 -0.38 -0.03 -0.01 -0.04 0.95 0.49 2jpnA1 ARG 58 H -0.19 0.53 -0.09 -0.55 8.46 8.16 2jpnA1 ARG 58 HA -0.28 -0.04 0.31 -0.75 4.34 3.57 2jpnA1 ARG 58 HB2 -0.07 0.14 0.21 -0.04 1.90 2.14 2jpnA1 ARG 58 HB3 -0.05 0.05 0.15 -0.04 1.80 1.91 2jpnA1 ARG 58 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 2jpnA1 ARG 58 HG3 -0.04 -0.06 -0.11 -0.04 1.67 1.42 2jpnA1 ARG 58 HD2 -0.15 -0.16 0.11 -0.04 3.22 2.98 2jpnA1 ARG 58 HD3 -0.07 0.05 0.04 -0.04 3.22 3.19 2jpnA1 ASP 59 H -0.08 0.65 -0.15 -0.55 8.40 8.27 2jpnA1 ASP 59 HA -0.04 0.02 0.27 -0.75 4.63 4.12 2jpnA1 ASP 59 HB2 -0.04 0.03 0.14 -0.04 2.71 2.80 2jpnA1 ASP 59 HB3 -0.04 0.12 0.05 -0.04 2.70 2.79 2jpnA1 ALA 60 H -0.07 0.18 -0.69 -0.55 8.40 7.28 2jpnA1 ALA 60 HA -0.03 0.07 0.68 -0.75 4.34 4.32 2jpnA1 ALA 60 HB3 -0.03 0.05 0.13 -0.04 1.41 1.52 2jpnA1 LEU 61 H -0.09 0.79 0.13 -0.55 8.37 8.65 2jpnA1 LEU 61 HA -0.02 0.05 0.48 -0.75 4.35 4.10 2jpnA1 LEU 61 HB2 -0.14 0.12 0.09 -0.04 1.64 1.66 2jpnA1 LEU 61 HB3 -0.17 -0.01 0.27 -0.04 1.64 1.69 2jpnA1 LEU 61 HG -0.02 -0.03 0.04 -0.04 1.64 1.59 2jpnA1 LEU 61 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.60 2jpnA1 LEU 61 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67 2jpnA1 ALA 62 H -0.07 0.78 0.18 -0.55 8.40 8.75 2jpnA1 ALA 62 HA -0.02 -0.01 0.52 -0.75 4.34 4.08 2jpnA1 ALA 62 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2jpnA1 GLY 63 H -0.03 -0.05 -1.15 -0.55 8.43 6.66 2jpnA1 GLY 63 HA2 -0.01 0.04 0.40 -0.51 4.01 3.92 2jpnA1 GLY 63 HA3 -0.02 0.09 0.35 -0.51 4.01 3.93 2jpnA1 LYS 64 H -0.01 0.51 -0.23 -0.55 8.42 8.13 2jpnA1 LYS 64 HA -0.00 0.04 0.51 -0.75 4.32 4.11 2jpnA1 LYS 64 HB2 -0.00 0.10 0.08 -0.04 1.87 2.01 2jpnA1 LYS 64 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 2jpnA1 LYS 64 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.34 2jpnA1 LYS 64 HG3 -0.00 -0.12 0.07 -0.04 1.46 1.37 2jpnA1 LYS 64 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 2jpnA1 LYS 64 HD3 0.00 0.10 0.02 -0.04 1.68 1.77 2jpnA1 LYS 64 HE2 0.00 -0.10 -0.03 -0.04 2.99 2.81 2jpnA1 LYS 64 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.86 2jpnA1 ARG 65 H -0.01 0.49 -0.25 -0.55 8.46 8.13 2jpnA1 ARG 65 HA 0.00 -0.04 0.25 -0.75 4.34 3.80 2jpnA1 ARG 65 HB2 -0.00 0.18 0.15 -0.04 1.90 2.19 2jpnA1 ARG 65 HB3 -0.00 0.11 0.17 -0.04 1.80 2.04 2jpnA1 ARG 65 HG2 0.01 0.01 -0.03 -0.04 1.67 1.61 2jpnA1 ARG 65 HG3 0.01 -0.08 0.01 -0.04 1.67 1.57 2jpnA1 ARG 65 HD2 0.01 -0.01 -0.13 -0.04 3.22 3.05 2jpnA1 ARG 65 HD3 0.00 0.00 -0.06 -0.04 3.22 3.13 2jpnA1 ALA 66 H -0.00 0.48 -0.27 -0.55 8.40 8.05 2jpnA1 ALA 66 HA -0.00 0.00 0.21 -0.75 4.34 3.79 2jpnA1 ALA 66 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 2jpnA1 GLU 67 H -0.00 0.35 -0.54 -0.55 8.60 7.86 2jpnA1 GLU 67 HA -0.00 0.05 0.46 -0.75 4.29 4.04 2jpnA1 GLU 67 HB2 -0.00 0.18 0.13 -0.04 2.09 2.36 2jpnA1 GLU 67 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.91 2jpnA1 GLU 67 HG2 -0.00 0.20 0.20 -0.04 2.34 2.69 2jpnA1 GLU 67 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 2jpnA1 LEU 68 H -0.00 0.50 -0.10 -0.55 8.37 8.22 2jpnA1 LEU 68 HA -0.00 0.09 0.47 -0.75 4.35 4.15 2jpnA1 LEU 68 HB2 0.00 0.24 0.05 -0.04 1.64 1.88 2jpnA1 LEU 68 HB3 -0.00 -0.18 -0.08 -0.04 1.64 1.33 2jpnA1 LEU 68 HG -0.00 0.07 -0.10 -0.04 1.64 1.56 2jpnA1 LEU 68 HD13 0.00 -0.02 -0.34 -0.04 0.93 0.53 2jpnA1 LEU 68 HD23 -0.00 -0.05 -0.26 -0.04 0.89 0.53 2jpnA1 GLU 69 H -0.00 0.58 -0.12 -0.55 8.60 8.52 2jpnA1 GLU 69 HA -0.00 0.03 0.52 -0.75 4.29 4.08 2jpnA1 GLU 69 HB2 -0.00 0.14 0.08 -0.04 2.09 2.26 2jpnA1 GLU 69 HB3 -0.00 0.05 -0.08 -0.04 1.99 1.92 2jpnA1 GLU 69 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 2jpnA1 GLU 69 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.23 2jpnA1 ASP 70 H -0.00 0.22 -0.35 -0.55 8.40 7.72 2jpnA1 ASP 70 HA -0.00 0.06 0.69 -0.75 4.63 4.63 2jpnA1 ASP 70 HB2 -0.00 0.13 0.26 -0.04 2.71 3.06 2jpnA1 ASP 70 HB3 -0.00 0.09 0.05 -0.04 2.70 2.80 2jpnA1 SER 71 H -0.00 -0.04 -0.74 -0.55 8.46 7.13 2jpnA1 SER 71 HA -0.00 0.13 0.58 -0.75 4.49 4.45 2jpnA1 SER 71 HB2 -0.00 0.14 0.11 -0.04 3.95 4.16 2jpnA1 SER 71 HB3 -0.00 -0.03 0.19 -0.04 3.93 4.05 2jpnA1 ASP 72 H -0.00 0.24 -0.85 -0.55 8.40 7.24 2jpnA1 ASP 72 HA -0.01 -0.03 0.29 -0.75 4.63 4.12 2jpnA1 ASP 72 HB2 -0.01 0.16 0.13 -0.04 2.71 2.95 2jpnA1 ASP 72 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 2jpnA1 ASP 73 H -0.01 0.12 -0.75 -0.55 8.40 7.22 2jpnA1 ASP 73 HA -0.01 0.05 0.35 -0.75 4.63 4.27 2jpnA1 ASP 73 HB2 -0.00 -0.01 0.04 -0.04 2.71 2.70 2jpnA1 ASP 73 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 2jpnA1 GLU 74 H -0.02 0.64 0.05 -0.55 8.60 8.72 2jpnA1 GLU 74 HA -0.01 0.15 0.59 -0.75 4.29 4.26 2jpnA1 GLU 74 HB2 -0.03 0.08 0.08 -0.04 2.09 2.18 2jpnA1 GLU 74 HB3 -0.02 -0.15 0.16 -0.04 1.99 1.94 2jpnA1 GLU 74 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.34 2jpnA1 GLU 74 HG3 -0.01 0.14 -0.22 -0.04 2.34 2.20 2jpnA1 VAL 75 H -0.03 0.08 0.15 -0.55 8.24 7.90 2jpnA1 VAL 75 HA -0.04 0.17 0.33 -0.75 4.13 3.83 2jpnA1 VAL 75 HB -0.03 -0.02 0.11 -0.04 2.12 2.13 2jpnA1 VAL 75 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.90 2jpnA1 VAL 75 HG23 0.00 0.03 0.09 -0.04 0.95 1.03 2jpnA1 GLU 76 H -0.21 0.16 0.20 -0.55 8.60 8.20 2jpnA1 GLU 76 HA -1.28 0.04 0.41 -0.75 4.29 2.71 2jpnA1 GLU 76 HB2 -0.26 0.03 0.10 -0.04 2.09 1.92 2jpnA1 GLU 76 HB3 -0.14 -0.04 -0.07 -0.04 1.99 1.70 2jpnA1 GLU 76 HG2 -0.13 0.13 0.05 -0.04 2.34 2.34 2jpnA1 GLU 76 HG3 -0.19 0.05 -0.20 -0.04 2.34 1.96 2jpnA1 GLU 77 H -0.22 0.71 -0.00 -0.55 8.60 8.55 2jpnA1 GLU 77 HA -0.17 0.06 0.60 -0.75 4.29 4.03 2jpnA1 GLU 77 HB2 -0.09 0.10 0.05 -0.04 2.09 2.10 2jpnA1 GLU 77 HB3 -0.07 -0.01 0.09 -0.04 1.99 1.96 2jpnA1 GLU 77 HG2 -0.08 -0.03 0.07 -0.04 2.34 2.26 2jpnA1 GLU 77 HG3 -0.09 0.06 0.11 -0.04 2.34 2.38 2jpnA1 SER 78 H -0.21 0.21 -0.25 -0.55 8.46 7.66 2jpnA1 SER 78 HA -0.03 0.14 0.33 -0.75 4.49 4.17 2jpnA1 SER 78 HB2 0.02 -0.04 0.10 -0.04 3.95 3.99 2jpnA1 SER 78 HB3 -0.03 0.06 -0.15 -0.04 3.93 3.77 2jpnA1 PHE 79 H -0.46 -0.08 -0.16 -0.55 8.34 7.09 2jpnA1 PHE 79 HA -0.00 -0.25 0.23 -0.75 4.62 3.85 2jpnA1 PHE 79 HB2 -0.00 0.18 -0.01 -0.04 3.15 3.28 2jpnA1 PHE 79 HB3 -0.00 0.01 0.08 -0.04 3.06 3.10 2jpnA1 PHE 79 HD2 0.00 0.01 -0.13 -0.04 7.28 7.12 2jpnA1 PHE 79 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 2jpnA1 PHE 79 HZ 0.00 -0.00 0.01 -0.04 7.32 7.29