============================================================================= 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 23.958 -12.038 -7.258 -99.200 -91.000 PHE 8 1.000 23.301 2.300 0.580 -99.200 -91.000 PHE 11 1.000 17.267 -0.400 3.819 -99.200 -91.000 TYR 13 0.840 14.837 1.380 -3.642 -99.200 -91.000 PHE 20 1.000 0.350 0.565 1.991 -99.200 -91.000 TYR 39 0.840 -1.950 2.297 6.315 -99.200 -91.000 TYR 40 0.840 -0.559 5.913 -0.884 -99.200 -91.000 PHE 79 1.000 -22.964 -10.889 -1.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpnA18 GLY 1 HA2 0.03 -0.10 0.22 -0.51 4.01 3.65 2jpnA18 GLY 1 HA3 0.02 0.01 0.14 -0.51 4.01 3.68 2jpnA18 SER 2 H 0.04 0.09 0.08 -0.55 8.46 8.13 2jpnA18 SER 2 HA 0.04 0.10 0.41 -0.75 4.49 4.28 2jpnA18 SER 2 HB2 0.04 0.00 0.09 -0.04 3.95 4.04 2jpnA18 SER 2 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 2jpnA18 HIS 3 H 0.10 0.13 -0.28 -0.55 8.41 7.82 2jpnA18 HIS 3 HA 0.01 0.12 0.53 -0.75 4.63 4.53 2jpnA18 HIS 3 HB2 0.01 0.07 -0.19 -0.04 3.26 3.11 2jpnA18 HIS 3 HB3 0.01 0.01 -0.08 -0.04 3.20 3.10 2jpnA18 HIS 3 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 2jpnA18 HIS 3 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 2jpnA18 MET 4 H -0.71 0.10 0.09 -0.55 8.47 7.41 2jpnA18 MET 4 HA -0.14 0.09 0.48 -0.75 4.52 4.19 2jpnA18 MET 4 HB2 -0.49 0.02 0.05 -0.04 2.15 1.69 2jpnA18 MET 4 HB3 -0.17 -0.12 0.08 -0.04 2.03 1.78 2jpnA18 MET 4 HG2 -0.10 0.02 0.08 -0.04 2.63 2.59 2jpnA18 MET 4 HG3 -0.08 0.03 0.04 -0.04 2.56 2.51 2jpnA18 MET 4 HE3 -0.01 0.02 -0.14 -0.04 2.10 1.93 2jpnA18 LEU 5 H -0.09 0.14 0.13 -0.55 8.37 8.01 2jpnA18 LEU 5 HA -0.04 0.14 0.42 -0.75 4.35 4.11 2jpnA18 LEU 5 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.64 2jpnA18 LEU 5 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.56 2jpnA18 LEU 5 HG -0.01 0.07 0.02 -0.04 1.64 1.68 2jpnA18 LEU 5 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 2jpnA18 LEU 5 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 2jpnA18 LEU 6 H -0.10 0.03 -0.27 -0.55 8.37 7.49 2jpnA18 LEU 6 HA -0.04 0.01 0.25 -0.75 4.35 3.82 2jpnA18 LEU 6 HB2 -0.08 0.04 -0.21 -0.04 1.64 1.35 2jpnA18 LEU 6 HB3 -0.00 0.14 -0.07 -0.04 1.64 1.66 2jpnA18 LEU 6 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 2jpnA18 LEU 6 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2jpnA18 LEU 6 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 2jpnA18 GLU 7 H -0.02 0.65 -0.49 -0.55 8.60 8.19 2jpnA18 GLU 7 HA 0.02 0.09 0.62 -0.75 4.29 4.28 2jpnA18 GLU 7 HB2 -0.02 0.13 -0.12 -0.04 2.09 2.04 2jpnA18 GLU 7 HB3 -0.05 0.01 0.07 -0.04 1.99 1.97 2jpnA18 GLU 7 HG2 -0.35 -0.29 -0.06 -0.04 2.34 1.60 2jpnA18 GLU 7 HG3 -0.13 0.06 0.11 -0.04 2.34 2.33 2jpnA18 PHE 8 H 0.17 0.24 0.10 -0.55 8.34 8.29 2jpnA18 PHE 8 HA -0.15 0.09 0.27 -0.75 4.62 4.07 2jpnA18 PHE 8 HB2 -0.26 0.05 0.09 -0.04 3.15 2.99 2jpnA18 PHE 8 HB3 -0.12 0.05 0.10 -0.04 3.06 3.05 2jpnA18 PHE 8 HD2 -0.09 0.01 -0.05 -0.04 7.28 7.12 2jpnA18 PHE 8 HE2 0.01 0.04 -0.00 -0.04 7.38 7.39 2jpnA18 PHE 8 HZ 0.01 0.04 0.01 -0.04 7.32 7.34 2jpnA18 LYS 9 H -0.75 0.10 -0.25 -0.55 8.42 6.97 2jpnA18 LYS 9 HA -0.14 0.09 0.31 -0.75 4.32 3.82 2jpnA18 LYS 9 HB2 -0.24 0.03 0.00 -0.04 1.87 1.62 2jpnA18 LYS 9 HB3 -0.31 0.00 -0.00 -0.04 1.79 1.44 2jpnA18 LYS 9 HG2 -1.23 -0.05 0.04 -0.04 1.46 0.18 2jpnA18 LYS 9 HG3 -0.28 0.06 0.01 -0.04 1.46 1.21 2jpnA18 LYS 9 HD2 -0.05 -0.00 0.02 -0.04 1.69 1.62 2jpnA18 LYS 9 HD3 -0.17 -0.00 0.01 -0.04 1.68 1.47 2jpnA18 LYS 9 HE2 -0.10 0.00 0.00 -0.04 2.99 2.85 2jpnA18 LYS 9 HE3 -0.04 0.02 0.01 -0.04 2.99 2.93 2jpnA18 GLN 10 H -0.10 0.39 -0.29 -0.55 8.47 7.92 2jpnA18 GLN 10 HA -0.18 -0.01 0.24 -0.75 4.36 3.66 2jpnA18 GLN 10 HB2 0.03 0.09 0.07 -0.04 2.15 2.30 2jpnA18 GLN 10 HB3 0.08 -0.01 0.13 -0.04 2.02 2.18 2jpnA18 GLN 10 HG2 0.10 -0.08 0.02 -0.04 2.40 2.40 2jpnA18 GLN 10 HG3 -0.02 0.17 0.12 -0.04 2.39 2.62 2jpnA18 GLN 10 HE21 0.03 -0.10 0.04 -0.04 6.97 6.90 2jpnA18 GLN 10 HE22 0.04 0.03 0.04 -0.04 7.69 7.76 2jpnA18 PHE 11 H 0.27 0.34 -0.29 -0.55 8.34 8.11 2jpnA18 PHE 11 HA -0.04 0.09 0.44 -0.75 4.62 4.36 2jpnA18 PHE 11 HB2 -0.02 0.01 0.11 -0.04 3.15 3.21 2jpnA18 PHE 11 HB3 -0.03 0.05 0.13 -0.04 3.06 3.17 2jpnA18 PHE 11 HD2 -0.08 -0.06 -0.03 -0.04 7.28 7.07 2jpnA18 PHE 11 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 2jpnA18 PHE 11 HZ 0.04 0.00 -0.02 -0.04 7.32 7.30 2jpnA18 LEU 12 H -0.31 0.45 -0.20 -0.55 8.37 7.77 2jpnA18 LEU 12 HA -0.41 0.11 0.56 -0.75 4.35 3.86 2jpnA18 LEU 12 HB2 -0.63 0.16 0.15 -0.04 1.64 1.28 2jpnA18 LEU 12 HB3 -0.33 -0.04 -0.06 -0.04 1.64 1.18 2jpnA18 LEU 12 HG -0.33 -0.03 0.08 -0.04 1.64 1.32 2jpnA18 LEU 12 HD13 -1.10 0.01 -0.04 -0.04 0.93 -0.25 2jpnA18 LEU 12 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.71 2jpnA18 TYR 13 H -0.28 0.19 -0.19 -0.55 8.29 7.46 2jpnA18 TYR 13 HA -0.03 0.05 0.55 -0.75 4.56 4.37 2jpnA18 TYR 13 HB2 0.00 0.09 0.12 -0.04 3.06 3.24 2jpnA18 TYR 13 HB3 -0.01 0.03 0.07 -0.04 2.98 3.02 2jpnA18 TYR 13 HD2 -0.03 0.02 -0.24 -0.04 7.15 6.86 2jpnA18 TYR 13 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.67 2jpnA18 GLU 14 H 0.06 0.47 -0.02 -0.55 8.60 8.56 2jpnA18 GLU 14 HA 0.05 0.11 0.64 -0.75 4.29 4.34 2jpnA18 GLU 14 HB2 0.06 0.04 0.11 -0.04 2.09 2.25 2jpnA18 GLU 14 HB3 0.04 0.08 0.10 -0.04 1.99 2.17 2jpnA18 GLU 14 HG2 0.04 0.02 -0.00 -0.04 2.34 2.36 2jpnA18 GLU 14 HG3 0.04 -0.03 -0.05 -0.04 2.34 2.26 2jpnA18 ALA 15 H -0.01 0.21 -0.30 -0.55 8.40 7.75 2jpnA18 ALA 15 HA 0.02 0.06 0.30 -0.75 4.34 3.96 2jpnA18 ALA 15 HB3 -0.06 0.12 0.12 -0.04 1.41 1.54 2jpnA18 SER 16 H 0.03 0.23 -0.50 -0.55 8.46 7.68 2jpnA18 SER 16 HA 0.02 0.01 0.22 -0.75 4.49 3.98 2jpnA18 SER 16 HB2 0.04 0.18 -0.09 -0.04 3.95 4.04 2jpnA18 SER 16 HB3 -0.01 0.05 -0.10 -0.04 3.93 3.83 2jpnA18 ILE 17 H 0.04 0.33 -0.35 -0.55 8.25 7.72 2jpnA18 ILE 17 HA 0.04 -0.02 0.58 -0.75 4.18 4.02 2jpnA18 ILE 17 HB 0.01 0.07 -0.04 -0.04 1.89 1.89 2jpnA18 ILE 17 HG12 -0.02 0.10 -0.02 -0.04 1.49 1.51 2jpnA18 ILE 17 HG13 -0.02 0.00 -0.04 -0.04 1.21 1.11 2jpnA18 ILE 17 HG23 0.02 0.02 -0.03 -0.04 0.93 0.90 2jpnA18 ILE 17 HD13 -0.09 -0.05 -0.07 -0.04 0.88 0.63 2jpnA18 ASP 18 H 0.07 0.30 -0.05 -0.55 8.40 8.17 2jpnA18 ASP 18 HA 0.04 0.11 0.23 -0.75 4.63 4.26 2jpnA18 ASP 18 HB2 0.05 0.17 0.10 -0.04 2.71 2.98 2jpnA18 ASP 18 HB3 0.06 -0.02 0.13 -0.04 2.70 2.82 2jpnA18 GLU 19 H 0.11 -0.07 -0.03 -0.55 8.60 8.05 2jpnA18 GLU 19 HA 0.05 0.22 0.65 -0.75 4.29 4.45 2jpnA18 GLU 19 HB2 0.01 0.03 0.05 -0.04 2.09 2.15 2jpnA18 GLU 19 HB3 0.03 0.11 -0.07 -0.04 1.99 2.02 2jpnA18 GLU 19 HG2 0.06 -0.02 -0.00 -0.04 2.34 2.34 2jpnA18 GLU 19 HG3 0.03 -0.02 -0.09 -0.04 2.34 2.22 2jpnA18 PHE 20 H 0.24 0.05 0.06 -0.55 8.34 8.13 2jpnA18 PHE 20 HA 0.06 0.11 0.33 -0.75 4.62 4.36 2jpnA18 PHE 20 HB2 0.06 0.04 0.18 -0.04 3.15 3.38 2jpnA18 PHE 20 HB3 0.03 0.06 0.19 -0.04 3.06 3.30 2jpnA18 PHE 20 HD2 0.07 -0.03 -0.01 -0.04 7.28 7.28 2jpnA18 PHE 20 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 2jpnA18 PHE 20 HZ 0.04 0.00 0.02 -0.04 7.32 7.34 2jpnA18 MET 21 H 0.17 0.16 -0.10 -0.55 8.47 8.16 2jpnA18 MET 21 HA 0.07 0.05 0.37 -0.75 4.52 4.25 2jpnA18 MET 21 HB2 0.05 0.18 0.07 -0.04 2.15 2.41 2jpnA18 MET 21 HB3 0.03 0.07 -0.05 -0.04 2.03 2.04 2jpnA18 MET 21 HG2 -0.01 -0.09 0.06 -0.04 2.63 2.54 2jpnA18 MET 21 HG3 0.00 0.07 0.02 -0.04 2.56 2.61 2jpnA18 MET 21 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 2jpnA18 GLY 22 H 0.08 0.15 -0.62 -0.55 8.43 7.49 2jpnA18 GLY 22 HA2 0.03 0.07 0.59 -0.51 4.01 4.20 2jpnA18 GLY 22 HA3 0.03 0.11 0.23 -0.51 4.01 3.87 2jpnA18 LYS 23 H 0.07 0.29 -0.18 -0.55 8.42 8.04 2jpnA18 LYS 23 HA -0.02 0.08 0.23 -0.75 4.32 3.86 2jpnA18 LYS 23 HB2 -0.11 -0.00 0.03 -0.04 1.87 1.75 2jpnA18 LYS 23 HB3 -0.05 0.05 0.02 -0.04 1.79 1.77 2jpnA18 LYS 23 HG2 0.01 0.14 0.17 -0.04 1.46 1.74 2jpnA18 LYS 23 HG3 -0.10 -0.00 -0.13 -0.04 1.46 1.18 2jpnA18 LYS 23 HD2 -0.35 -0.06 -0.06 -0.04 1.69 1.17 2jpnA18 LYS 23 HD3 -0.83 -0.02 -0.01 -0.04 1.68 0.79 2jpnA18 LYS 23 HE2 -0.55 -0.00 -0.04 -0.04 2.99 2.36 2jpnA18 LYS 23 HE3 -0.28 0.03 -0.04 -0.04 2.99 2.66 2jpnA18 ILE 24 H 0.11 0.52 -0.08 -0.55 8.25 8.24 2jpnA18 ILE 24 HA 0.05 0.04 0.63 -0.75 4.18 4.14 2jpnA18 ILE 24 HB 0.04 0.03 -0.07 -0.04 1.89 1.85 2jpnA18 ILE 24 HG12 0.23 -0.05 -0.09 -0.04 1.49 1.54 2jpnA18 ILE 24 HG13 0.10 0.07 0.12 -0.04 1.21 1.46 2jpnA18 ILE 24 HG23 0.13 -0.02 0.01 -0.04 0.93 1.00 2jpnA18 ILE 24 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2jpnA18 ALA 25 H 0.04 0.38 -0.24 -0.55 8.40 8.04 2jpnA18 ALA 25 HA 0.01 0.03 0.43 -0.75 4.34 4.05 2jpnA18 ALA 25 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 2jpnA18 SER 26 H 0.01 0.40 -0.55 -0.55 8.46 7.78 2jpnA18 SER 26 HA 0.00 0.12 0.79 -0.75 4.49 4.65 2jpnA18 SER 26 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 2jpnA18 SER 26 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 2jpnA18 CYS 27 H 0.01 0.38 -0.31 -0.55 8.50 8.02 2jpnA18 CYS 27 HA -0.01 0.15 0.33 -0.75 4.58 4.30 2jpnA18 CYS 27 HB2 0.01 -0.17 0.07 -0.04 2.97 2.84 2jpnA18 CYS 27 HB3 0.02 0.10 0.27 -0.04 2.97 3.31 2jpnA18 GLN 28 H 0.00 0.13 -0.56 -0.55 8.47 7.49 2jpnA18 GLN 28 HA 0.00 0.04 0.23 -0.75 4.36 3.88 2jpnA18 GLN 28 HB2 0.01 0.11 -0.12 -0.04 2.15 2.10 2jpnA18 GLN 28 HB3 0.02 -0.05 0.11 -0.04 2.02 2.05 2jpnA18 GLN 28 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 2jpnA18 GLN 28 HG3 0.00 0.16 -0.14 -0.04 2.39 2.37 2jpnA18 GLN 28 HE21 -0.01 0.45 0.03 -0.04 6.97 7.40 2jpnA18 GLN 28 HE22 -0.01 -0.10 -0.02 -0.04 7.69 7.53 2jpnA18 THR 29 H 0.00 0.26 -0.70 -0.55 8.28 7.30 2jpnA18 THR 29 HA 0.00 0.18 0.73 -0.75 4.39 4.54 2jpnA18 THR 29 HB 0.01 -0.24 0.05 -0.04 4.32 4.10 2jpnA18 THR 29 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 2jpnA18 LEU 30 H 0.00 0.26 0.15 -0.55 8.37 8.24 2jpnA18 LEU 30 HA 0.01 0.12 0.54 -0.75 4.35 4.26 2jpnA18 LEU 30 HB2 0.00 0.21 -0.16 -0.04 1.64 1.64 2jpnA18 LEU 30 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 2jpnA18 LEU 30 HG 0.01 -0.12 0.09 -0.04 1.64 1.58 2jpnA18 LEU 30 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 2jpnA18 LEU 30 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 2jpnA18 GLU 31 H 0.01 0.09 -0.06 -0.55 8.60 8.10 2jpnA18 GLU 31 HA 0.02 0.12 0.33 -0.75 4.29 4.00 2jpnA18 GLU 31 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2jpnA18 GLU 31 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2jpnA18 GLU 31 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 2jpnA18 GLU 31 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 2jpnA18 GLY 32 H 0.01 0.00 -0.46 -0.55 8.43 7.44 2jpnA18 GLY 32 HA2 0.01 0.10 0.79 -0.51 4.01 4.41 2jpnA18 GLY 32 HA3 0.00 0.21 0.31 -0.51 4.01 4.02 2jpnA18 LEU 33 H 0.02 0.52 -0.09 -0.55 8.37 8.26 2jpnA18 LEU 33 HA 0.04 0.04 0.42 -0.75 4.35 4.10 2jpnA18 LEU 33 HB2 0.02 0.12 0.18 -0.04 1.64 1.92 2jpnA18 LEU 33 HB3 0.02 0.07 0.28 -0.04 1.64 1.97 2jpnA18 LEU 33 HG 0.02 -0.02 -0.19 -0.04 1.64 1.41 2jpnA18 LEU 33 HD13 0.03 0.00 0.09 -0.04 0.93 1.02 2jpnA18 LEU 33 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 2jpnA18 GLU 34 H 0.03 0.79 -0.09 -0.55 8.60 8.79 2jpnA18 GLU 34 HA 0.05 0.01 0.45 -0.75 4.29 4.05 2jpnA18 GLU 34 HB2 0.03 0.13 0.11 -0.04 2.09 2.32 2jpnA18 GLU 34 HB3 0.04 0.00 -0.04 -0.04 1.99 1.94 2jpnA18 GLU 34 HG2 0.03 -0.01 0.00 -0.04 2.34 2.32 2jpnA18 GLU 34 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 2jpnA18 GLU 35 H 0.05 0.24 -0.51 -0.55 8.60 7.84 2jpnA18 GLU 35 HA 0.07 0.04 0.67 -0.75 4.29 4.32 2jpnA18 GLU 35 HB2 0.03 0.12 0.24 -0.04 2.09 2.44 2jpnA18 GLU 35 HB3 0.04 -0.05 0.06 -0.04 1.99 2.00 2jpnA18 GLU 35 HG2 0.03 0.08 0.12 -0.04 2.34 2.53 2jpnA18 GLU 35 HG3 0.02 -0.02 0.09 -0.04 2.34 2.38 2jpnA18 LEU 36 H 0.07 0.78 0.05 -0.55 8.37 8.73 2jpnA18 LEU 36 HA 0.25 0.02 0.47 -0.75 4.35 4.33 2jpnA18 LEU 36 HB2 0.12 0.15 0.13 -0.04 1.64 2.00 2jpnA18 LEU 36 HB3 0.18 -0.08 0.02 -0.04 1.64 1.72 2jpnA18 LEU 36 HG 0.01 0.20 -0.04 -0.04 1.64 1.77 2jpnA18 LEU 36 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 2jpnA18 LEU 36 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 2jpnA18 GLU 37 H 0.13 0.61 -0.15 -0.55 8.60 8.65 2jpnA18 GLU 37 HA 0.22 -0.01 0.34 -0.75 4.29 4.08 2jpnA18 GLU 37 HB2 0.09 0.15 0.19 -0.04 2.09 2.49 2jpnA18 GLU 37 HB3 0.10 0.15 0.13 -0.04 1.99 2.33 2jpnA18 GLU 37 HG2 0.12 -0.06 0.05 -0.04 2.34 2.41 2jpnA18 GLU 37 HG3 0.07 -0.01 -0.02 -0.04 2.34 2.34 2jpnA18 ALA 38 H 0.12 0.50 -0.22 -0.55 8.40 8.26 2jpnA18 ALA 38 HA 0.07 0.04 0.58 -0.75 4.34 4.29 2jpnA18 ALA 38 HB3 0.07 0.04 0.15 -0.04 1.41 1.62 2jpnA18 TYR 39 H 0.23 0.71 -0.15 -0.55 8.29 8.53 2jpnA18 TYR 39 HA 0.04 -0.01 0.17 -0.75 4.56 4.01 2jpnA18 TYR 39 HB2 0.01 -0.02 0.07 -0.04 3.06 3.08 2jpnA18 TYR 39 HB3 0.03 0.14 0.21 -0.04 2.98 3.31 2jpnA18 TYR 39 HD2 -0.02 0.05 0.05 -0.04 7.15 7.19 2jpnA18 TYR 39 HE2 -0.60 -0.03 -0.04 -0.04 6.85 6.14 2jpnA18 TYR 40 H 0.19 0.65 -0.25 -0.55 8.29 8.34 2jpnA18 TYR 40 HA -0.10 -0.05 0.49 -0.75 4.56 4.15 2jpnA18 TYR 40 HB2 0.33 -0.01 0.11 -0.04 3.06 3.44 2jpnA18 TYR 40 HB3 0.08 0.22 0.22 -0.04 2.98 3.45 2jpnA18 TYR 40 HD2 -0.09 0.05 0.05 -0.04 7.15 7.13 2jpnA18 TYR 40 HE2 -0.11 -0.04 -0.03 -0.04 6.85 6.63 2jpnA18 LYS 41 H 0.02 0.55 -0.06 -0.55 8.42 8.37 2jpnA18 LYS 41 HA -0.41 -0.05 0.21 -0.75 4.32 3.31 2jpnA18 LYS 41 HB2 -0.03 0.11 0.22 -0.04 1.87 2.12 2jpnA18 LYS 41 HB3 -0.10 -0.05 0.07 -0.04 1.79 1.67 2jpnA18 LYS 41 HG2 -0.08 -0.06 0.11 -0.04 1.46 1.39 2jpnA18 LYS 41 HG3 0.05 0.04 0.05 -0.04 1.46 1.56 2jpnA18 LYS 41 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 2jpnA18 LYS 41 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 2jpnA18 LYS 41 HE2 -0.48 -0.01 -0.02 -0.04 2.99 2.44 2jpnA18 LYS 41 HE3 -0.25 -0.04 -0.02 -0.04 2.99 2.64 2jpnA18 LYS 42 H -0.07 0.62 -0.19 -0.55 8.42 8.23 2jpnA18 LYS 42 HA -0.04 0.01 0.41 -0.75 4.32 3.94 2jpnA18 LYS 42 HB2 -0.03 0.08 0.09 -0.04 1.87 1.97 2jpnA18 LYS 42 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.68 2jpnA18 LYS 42 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 2jpnA18 LYS 42 HG3 0.05 -0.08 -0.20 -0.04 1.46 1.19 2jpnA18 LYS 42 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2jpnA18 LYS 42 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 2jpnA18 LYS 42 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2jpnA18 LYS 42 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2jpnA18 ARG 43 H -0.18 0.55 -0.11 -0.55 8.46 8.17 2jpnA18 ARG 43 HA -0.05 0.03 0.53 -0.75 4.34 4.10 2jpnA18 ARG 43 HB2 -0.22 0.04 0.13 -0.04 1.90 1.81 2jpnA18 ARG 43 HB3 -0.19 0.12 0.21 -0.04 1.80 1.90 2jpnA18 ARG 43 HG2 -0.01 -0.09 -0.35 -0.04 1.67 1.17 2jpnA18 ARG 43 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2jpnA18 ARG 43 HD2 0.16 0.00 -0.01 -0.04 3.22 3.33 2jpnA18 ARG 43 HD3 0.11 -0.07 -0.04 -0.04 3.22 3.18 2jpnA18 VAL 44 H -0.17 0.54 -0.08 -0.55 8.24 7.97 2jpnA18 VAL 44 HA -0.06 -0.06 -0.19 -0.75 4.13 3.06 2jpnA18 VAL 44 HB -0.09 -0.12 -0.10 -0.04 2.12 1.77 2jpnA18 VAL 44 HG13 -0.29 0.00 -0.02 -0.04 0.97 0.62 2jpnA18 VAL 44 HG23 -0.16 0.03 -0.12 -0.04 0.95 0.66 2jpnA18 LYS 45 H -0.08 0.21 -0.51 -0.55 8.42 7.49 2jpnA18 LYS 45 HA -0.04 0.13 0.60 -0.75 4.32 4.27 2jpnA18 LYS 45 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 2jpnA18 LYS 45 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 2jpnA18 LYS 45 HG2 -0.04 0.08 -0.07 -0.04 1.46 1.39 2jpnA18 LYS 45 HG3 -0.02 -0.03 -0.25 -0.04 1.46 1.11 2jpnA18 LYS 45 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 2jpnA18 LYS 45 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.53 2jpnA18 LYS 45 HE2 -0.07 0.05 0.03 -0.04 2.99 2.96 2jpnA18 LYS 45 HE3 -0.04 -0.12 0.08 -0.04 2.99 2.87 2jpnA18 GLU 46 H -0.03 0.35 -0.19 -0.55 8.60 8.18 2jpnA18 GLU 46 HA -0.01 0.03 0.53 -0.75 4.29 4.08 2jpnA18 GLU 46 HB2 -0.01 0.06 0.19 -0.04 2.09 2.28 2jpnA18 GLU 46 HB3 -0.01 0.07 0.18 -0.04 1.99 2.19 2jpnA18 GLU 46 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2jpnA18 GLU 46 HG3 0.01 -0.01 0.14 -0.04 2.34 2.44 2jpnA18 THR 47 H -0.02 0.18 -0.43 -0.55 8.28 7.45 2jpnA18 THR 47 HA -0.00 0.18 0.61 -0.75 4.39 4.43 2jpnA18 THR 47 HB 0.01 0.09 -0.01 -0.04 4.32 4.36 2jpnA18 THR 47 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 2jpnA18 GLU 48 H -0.01 -0.19 0.18 -0.55 8.60 8.03 2jpnA18 GLU 48 HA -0.02 0.33 0.56 -0.75 4.29 4.41 2jpnA18 GLU 48 HB2 -0.00 0.01 0.17 -0.04 2.09 2.23 2jpnA18 GLU 48 HB3 -0.00 0.11 0.14 -0.04 1.99 2.20 2jpnA18 GLU 48 HG2 0.00 -0.05 -0.12 -0.04 2.34 2.13 2jpnA18 GLU 48 HG3 -0.00 -0.08 0.07 -0.04 2.34 2.29 2jpnA18 LEU 49 H -0.01 -0.18 0.21 -0.55 8.37 7.84 2jpnA18 LEU 49 HA -0.00 -0.01 0.31 -0.75 4.35 3.90 2jpnA18 LEU 49 HB2 -0.00 -0.10 0.26 -0.04 1.64 1.75 2jpnA18 LEU 49 HB3 -0.02 0.02 0.15 -0.04 1.64 1.75 2jpnA18 LEU 49 HG -0.07 0.07 0.02 -0.04 1.64 1.62 2jpnA18 LEU 49 HD13 -0.02 0.06 -0.08 -0.04 0.93 0.84 2jpnA18 LEU 49 HD23 0.05 -0.03 0.06 -0.04 0.89 0.93 2jpnA18 LYS 50 H 0.00 0.15 0.23 -0.55 8.42 8.24 2jpnA18 LYS 50 HA 0.00 0.29 0.57 -0.75 4.32 4.43 2jpnA18 LYS 50 HB2 0.04 0.02 0.13 -0.04 1.87 2.02 2jpnA18 LYS 50 HB3 0.09 0.14 -0.13 -0.04 1.79 1.85 2jpnA18 LYS 50 HG2 0.01 -0.32 -0.26 -0.04 1.46 0.85 2jpnA18 LYS 50 HG3 0.01 0.03 -0.07 -0.04 1.46 1.39 2jpnA18 LYS 50 HD2 0.23 0.11 -0.11 -0.04 1.69 1.88 2jpnA18 LYS 50 HD3 0.26 0.05 -0.14 -0.04 1.68 1.81 2jpnA18 LYS 50 HE2 0.04 -0.06 -0.17 -0.04 2.99 2.76 2jpnA18 LYS 50 HE3 0.03 -0.15 0.09 -0.04 2.99 2.91 2jpnA18 ASP 51 H -0.04 0.25 0.15 -0.55 8.40 8.21 2jpnA18 ASP 51 HA -0.03 0.10 0.29 -0.75 4.63 4.23 2jpnA18 ASP 51 HB2 -0.09 -0.01 0.18 -0.04 2.71 2.74 2jpnA18 ASP 51 HB3 -0.06 0.06 0.09 -0.04 2.70 2.76 2jpnA18 THR 52 H -0.11 0.09 -0.15 -0.55 8.28 7.55 2jpnA18 THR 52 HA -0.09 0.09 0.21 -0.75 4.39 3.85 2jpnA18 THR 52 HB -0.06 -0.05 0.01 -0.04 4.32 4.18 2jpnA18 THR 52 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.13 2jpnA18 ASP 53 H -0.03 0.23 -0.30 -0.55 8.40 7.75 2jpnA18 ASP 53 HA -0.08 0.13 0.79 -0.75 4.63 4.72 2jpnA18 ASP 53 HB2 -0.03 -0.03 0.21 -0.04 2.71 2.83 2jpnA18 ASP 53 HB3 -0.02 -0.05 0.28 -0.04 2.70 2.86 2jpnA18 ASP 54 H -0.03 0.45 0.06 -0.55 8.40 8.33 2jpnA18 ASP 54 HA 0.08 0.03 0.01 -0.75 4.63 4.00 2jpnA18 ASP 54 HB2 0.01 0.07 0.07 -0.04 2.71 2.83 2jpnA18 ASP 54 HB3 -0.00 0.03 0.19 -0.04 2.70 2.88 2jpnA18 ILE 55 H -0.04 0.59 0.07 -0.55 8.25 8.32 2jpnA18 ILE 55 HA -0.03 0.06 0.46 -0.75 4.18 3.91 2jpnA18 ILE 55 HB -0.05 0.04 -0.04 -0.04 1.89 1.81 2jpnA18 ILE 55 HG12 -0.03 -0.00 0.03 -0.04 1.49 1.44 2jpnA18 ILE 55 HG13 -0.03 -0.00 0.18 -0.04 1.21 1.31 2jpnA18 ILE 55 HG23 -0.03 0.00 0.00 -0.04 0.93 0.87 2jpnA18 ILE 55 HD13 -0.05 -0.04 -0.13 -0.04 0.88 0.61 2jpnA18 SER 56 H -0.07 0.20 -0.31 -0.55 8.46 7.73 2jpnA18 SER 56 HA -0.05 0.05 0.20 -0.75 4.49 3.94 2jpnA18 SER 56 HB2 -0.06 0.27 0.17 -0.04 3.95 4.28 2jpnA18 SER 56 HB3 -0.06 -0.02 0.01 -0.04 3.93 3.82 2jpnA18 VAL 57 H -0.15 0.57 -0.07 -0.55 8.24 8.03 2jpnA18 VAL 57 HA -0.14 0.04 0.55 -0.75 4.13 3.82 2jpnA18 VAL 57 HB -0.31 0.14 0.16 -0.04 2.12 2.07 2jpnA18 VAL 57 HG13 -0.68 0.01 -0.09 -0.04 0.97 0.17 2jpnA18 VAL 57 HG23 -0.43 -0.03 -0.04 -0.04 0.95 0.42 2jpnA18 ARG 58 H -0.25 0.53 -0.06 -0.55 8.46 8.13 2jpnA18 ARG 58 HA -0.30 -0.02 0.28 -0.75 4.34 3.54 2jpnA18 ARG 58 HB2 -0.14 0.31 0.23 -0.04 1.90 2.26 2jpnA18 ARG 58 HB3 -0.06 0.03 0.03 -0.04 1.80 1.76 2jpnA18 ARG 58 HG2 -0.39 -0.03 0.05 -0.04 1.67 1.26 2jpnA18 ARG 58 HG3 0.11 0.03 0.02 -0.04 1.67 1.80 2jpnA18 ARG 58 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.18 2jpnA18 ARG 58 HD3 -0.09 -0.16 0.15 -0.04 3.22 3.07 2jpnA18 ASP 59 H -0.09 0.62 -0.17 -0.55 8.40 8.21 2jpnA18 ASP 59 HA -0.04 0.03 0.40 -0.75 4.63 4.26 2jpnA18 ASP 59 HB2 -0.04 0.02 0.13 -0.04 2.71 2.78 2jpnA18 ASP 59 HB3 -0.05 0.13 0.06 -0.04 2.70 2.79 2jpnA18 ALA 60 H -0.08 0.21 -0.54 -0.55 8.40 7.44 2jpnA18 ALA 60 HA -0.03 0.07 0.65 -0.75 4.34 4.28 2jpnA18 ALA 60 HB3 -0.04 0.05 0.16 -0.04 1.41 1.53 2jpnA18 LEU 61 H -0.08 0.79 0.11 -0.55 8.37 8.64 2jpnA18 LEU 61 HA -0.01 0.06 0.45 -0.75 4.35 4.10 2jpnA18 LEU 61 HB2 -0.13 0.12 0.09 -0.04 1.64 1.68 2jpnA18 LEU 61 HB3 -0.13 0.02 0.27 -0.04 1.64 1.76 2jpnA18 LEU 61 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 2jpnA18 LEU 61 HD13 -0.12 -0.00 -0.11 -0.04 0.93 0.66 2jpnA18 LEU 61 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 2jpnA18 ALA 62 H -0.05 0.77 0.10 -0.55 8.40 8.66 2jpnA18 ALA 62 HA -0.01 -0.03 0.45 -0.75 4.34 4.00 2jpnA18 ALA 62 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2jpnA18 GLY 63 H -0.03 -0.08 -1.27 -0.55 8.43 6.51 2jpnA18 GLY 63 HA2 -0.02 0.03 0.39 -0.51 4.01 3.91 2jpnA18 GLY 63 HA3 -0.02 0.08 0.37 -0.51 4.01 3.93 2jpnA18 LYS 64 H -0.01 0.46 -0.20 -0.55 8.42 8.12 2jpnA18 LYS 64 HA -0.01 0.05 0.58 -0.75 4.32 4.18 2jpnA18 LYS 64 HB2 -0.00 0.08 0.09 -0.04 1.87 1.99 2jpnA18 LYS 64 HB3 0.00 0.03 0.08 -0.04 1.79 1.86 2jpnA18 LYS 64 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 2jpnA18 LYS 64 HG3 -0.01 -0.12 0.07 -0.04 1.46 1.36 2jpnA18 LYS 64 HD2 0.00 0.07 0.10 -0.04 1.69 1.82 2jpnA18 LYS 64 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2jpnA18 LYS 64 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2jpnA18 LYS 64 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2jpnA18 ARG 65 H -0.01 0.53 -0.21 -0.55 8.46 8.23 2jpnA18 ARG 65 HA 0.00 -0.04 0.23 -0.75 4.34 3.79 2jpnA18 ARG 65 HB2 0.00 0.16 0.09 -0.04 1.90 2.11 2jpnA18 ARG 65 HB3 -0.00 0.11 0.17 -0.04 1.80 2.04 2jpnA18 ARG 65 HG2 0.01 0.01 -0.04 -0.04 1.67 1.60 2jpnA18 ARG 65 HG3 0.01 -0.07 0.01 -0.04 1.67 1.57 2jpnA18 ARG 65 HD2 0.02 -0.01 -0.14 -0.04 3.22 3.05 2jpnA18 ARG 65 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 2jpnA18 ALA 66 H -0.01 0.49 -0.26 -0.55 8.40 8.08 2jpnA18 ALA 66 HA -0.01 -0.00 0.24 -0.75 4.34 3.82 2jpnA18 ALA 66 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 2jpnA18 GLU 67 H -0.01 0.36 -0.55 -0.55 8.60 7.85 2jpnA18 GLU 67 HA -0.02 0.05 0.40 -0.75 4.29 3.97 2jpnA18 GLU 67 HB2 -0.01 0.17 0.11 -0.04 2.09 2.31 2jpnA18 GLU 67 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.88 2jpnA18 GLU 67 HG2 -0.01 0.16 0.20 -0.04 2.34 2.65 2jpnA18 GLU 67 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 2jpnA18 LEU 68 H -0.01 0.48 -0.13 -0.55 8.37 8.16 2jpnA18 LEU 68 HA -0.02 0.10 0.48 -0.75 4.35 4.16 2jpnA18 LEU 68 HB2 -0.00 0.22 0.03 -0.04 1.64 1.85 2jpnA18 LEU 68 HB3 -0.00 -0.18 -0.10 -0.04 1.64 1.31 2jpnA18 LEU 68 HG -0.01 0.07 -0.11 -0.04 1.64 1.55 2jpnA18 LEU 68 HD13 0.00 -0.02 -0.36 -0.04 0.93 0.51 2jpnA18 LEU 68 HD23 -0.01 -0.05 -0.26 -0.04 0.89 0.53 2jpnA18 GLU 69 H -0.01 0.60 -0.11 -0.55 8.60 8.53 2jpnA18 GLU 69 HA -0.00 0.03 0.54 -0.75 4.29 4.10 2jpnA18 GLU 69 HB2 -0.00 0.15 0.12 -0.04 2.09 2.32 2jpnA18 GLU 69 HB3 -0.00 0.05 -0.04 -0.04 1.99 1.95 2jpnA18 GLU 69 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 2jpnA18 GLU 69 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.25 2jpnA18 ASP 70 H -0.01 0.27 -0.28 -0.55 8.40 7.83 2jpnA18 ASP 70 HA -0.02 0.05 0.65 -0.75 4.63 4.56 2jpnA18 ASP 70 HB2 -0.02 0.12 0.28 -0.04 2.71 3.06 2jpnA18 ASP 70 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.70 2jpnA18 SER 71 H -0.02 -0.09 -0.91 -0.55 8.46 6.89 2jpnA18 SER 71 HA -0.05 0.16 0.72 -0.75 4.49 4.56 2jpnA18 SER 71 HB2 -0.05 0.10 0.04 -0.04 3.95 4.01 2jpnA18 SER 71 HB3 -0.04 -0.06 0.16 -0.04 3.93 3.95 2jpnA18 ASP 72 H -0.02 0.25 -0.61 -0.55 8.40 7.48 2jpnA18 ASP 72 HA -0.00 -0.03 0.33 -0.75 4.63 4.17 2jpnA18 ASP 72 HB2 -0.00 0.09 0.18 -0.04 2.71 2.93 2jpnA18 ASP 72 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 2jpnA18 ASP 73 H -0.02 0.12 -0.59 -0.55 8.40 7.36 2jpnA18 ASP 73 HA 0.01 0.04 0.54 -0.75 4.63 4.47 2jpnA18 ASP 73 HB2 -0.03 0.02 0.06 -0.04 2.71 2.72 2jpnA18 ASP 73 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 2jpnA18 GLU 74 H 0.02 0.33 0.00 -0.55 8.60 8.40 2jpnA18 GLU 74 HA 0.01 0.16 0.42 -0.75 4.29 4.13 2jpnA18 GLU 74 HB2 0.03 0.01 0.12 -0.04 2.09 2.20 2jpnA18 GLU 74 HB3 0.03 -0.08 0.18 -0.04 1.99 2.08 2jpnA18 GLU 74 HG2 0.00 0.09 0.09 -0.04 2.34 2.48 2jpnA18 GLU 74 HG3 0.00 0.19 0.01 -0.04 2.34 2.51 2jpnA18 VAL 75 H 0.08 0.14 0.19 -0.55 8.24 8.10 2jpnA18 VAL 75 HA 0.25 0.18 0.43 -0.75 4.13 4.23 2jpnA18 VAL 75 HB 0.07 -0.05 0.13 -0.04 2.12 2.23 2jpnA18 VAL 75 HG13 0.05 0.03 -0.04 -0.04 0.97 0.96 2jpnA18 VAL 75 HG23 0.15 0.03 0.13 -0.04 0.95 1.22 2jpnA18 GLU 76 H 0.06 0.71 0.21 -0.55 8.60 9.04 2jpnA18 GLU 76 HA -0.01 0.01 0.39 -0.75 4.29 3.93 2jpnA18 GLU 76 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 2jpnA18 GLU 76 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.83 2jpnA18 GLU 76 HG2 0.02 0.14 0.04 -0.04 2.34 2.50 2jpnA18 GLU 76 HG3 0.01 0.02 -0.25 -0.04 2.34 2.08 2jpnA18 GLU 77 H 0.04 0.64 -0.31 -0.55 8.60 8.43 2jpnA18 GLU 77 HA 0.02 0.08 0.53 -0.75 4.29 4.16 2jpnA18 GLU 77 HB2 0.03 0.04 0.03 -0.04 2.09 2.15 2jpnA18 GLU 77 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 2jpnA18 GLU 77 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 2jpnA18 GLU 77 HG3 0.02 0.12 0.10 -0.04 2.34 2.54 2jpnA18 SER 78 H 0.07 0.21 -0.17 -0.55 8.46 8.04 2jpnA18 SER 78 HA 0.05 0.13 0.29 -0.75 4.49 4.21 2jpnA18 SER 78 HB2 0.06 -0.02 0.11 -0.04 3.95 4.06 2jpnA18 SER 78 HB3 0.04 0.08 -0.06 -0.04 3.93 3.95 2jpnA18 PHE 79 H 0.12 -0.07 -0.18 -0.55 8.34 7.67 2jpnA18 PHE 79 HA -0.00 0.24 0.46 -0.75 4.62 4.57 2jpnA18 PHE 79 HB2 0.00 0.21 -0.34 -0.04 3.15 2.98 2jpnA18 PHE 79 HB3 -0.00 -0.10 -0.24 -0.04 3.06 2.68 2jpnA18 PHE 79 HD2 -0.00 -0.00 0.05 -0.04 7.28 7.28 2jpnA18 PHE 79 HE2 -0.00 -0.00 0.03 -0.04 7.38 7.36 2jpnA18 PHE 79 HZ -0.00 -0.01 0.02 -0.04 7.32 7.29