============================================================================= 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 22.034 -10.152 5.279 -99.200 -91.000 PHE 8 1.000 25.471 -1.779 2.981 -99.200 -91.000 PHE 11 1.000 16.668 -0.277 4.378 -99.200 -91.000 TYR 13 0.840 14.799 1.524 -3.212 -99.200 -91.000 PHE 20 1.000 0.463 0.766 1.699 -99.200 -91.000 TYR 39 0.840 -1.724 2.503 6.121 -99.200 -91.000 TYR 40 0.840 -0.565 5.768 -1.084 -99.200 -91.000 PHE 79 1.000 -20.697 -10.875 6.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpnA19 GLY 1 HA2 0.02 -0.01 0.16 -0.51 4.01 3.67 2jpnA19 GLY 1 HA3 0.04 -0.07 0.19 -0.51 4.01 3.66 2jpnA19 SER 2 H 0.07 0.10 0.08 -0.55 8.46 8.16 2jpnA19 SER 2 HA 0.19 0.10 0.33 -0.75 4.49 4.36 2jpnA19 SER 2 HB2 0.07 -0.01 0.03 -0.04 3.95 4.00 2jpnA19 SER 2 HB3 0.10 0.00 0.09 -0.04 3.93 4.08 2jpnA19 HIS 3 H 0.16 0.02 -0.39 -0.55 8.41 7.66 2jpnA19 HIS 3 HA -0.02 0.00 0.35 -0.75 4.63 4.21 2jpnA19 HIS 3 HB2 0.00 -0.03 0.03 -0.04 3.26 3.23 2jpnA19 HIS 3 HB3 0.01 0.05 -0.02 -0.04 3.20 3.20 2jpnA19 HIS 3 HD2 -0.01 -0.00 -0.00 -0.04 6.97 6.91 2jpnA19 HIS 3 HE1 -0.00 -0.03 -0.14 -0.04 7.75 7.53 2jpnA19 MET 4 H -0.64 0.26 0.17 -0.55 8.47 7.71 2jpnA19 MET 4 HA -0.31 0.07 0.39 -0.75 4.52 3.91 2jpnA19 MET 4 HB2 -0.43 -0.19 -0.29 -0.04 2.15 1.20 2jpnA19 MET 4 HB3 -0.56 0.20 -0.18 -0.04 2.03 1.45 2jpnA19 MET 4 HG2 -0.49 0.17 -0.15 -0.04 2.63 2.11 2jpnA19 MET 4 HG3 -0.41 -0.01 -0.43 -0.04 2.56 1.67 2jpnA19 MET 4 HE3 -0.31 0.04 -0.04 -0.04 2.10 1.75 2jpnA19 LEU 5 H -0.18 0.13 0.06 -0.55 8.37 7.82 2jpnA19 LEU 5 HA -0.12 0.14 0.38 -0.75 4.35 4.00 2jpnA19 LEU 5 HB2 -0.04 -0.12 0.14 -0.04 1.64 1.58 2jpnA19 LEU 5 HB3 -0.02 0.07 0.03 -0.04 1.64 1.68 2jpnA19 LEU 5 HG 0.00 0.07 -0.02 -0.04 1.64 1.65 2jpnA19 LEU 5 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 2jpnA19 LEU 5 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 2jpnA19 LEU 6 H -0.15 -0.07 0.01 -0.55 8.37 7.62 2jpnA19 LEU 6 HA -0.12 0.17 0.33 -0.75 4.35 3.98 2jpnA19 LEU 6 HB2 -0.05 0.07 -0.19 -0.04 1.64 1.43 2jpnA19 LEU 6 HB3 -0.04 -0.07 0.02 -0.04 1.64 1.50 2jpnA19 LEU 6 HG -0.05 0.09 0.13 -0.04 1.64 1.77 2jpnA19 LEU 6 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 2jpnA19 LEU 6 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2jpnA19 GLU 7 H -0.10 0.08 0.21 -0.55 8.60 8.25 2jpnA19 GLU 7 HA -0.28 0.26 0.63 -0.75 4.29 4.14 2jpnA19 GLU 7 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 2jpnA19 GLU 7 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 2jpnA19 GLU 7 HG2 -0.06 0.16 0.07 -0.04 2.34 2.47 2jpnA19 GLU 7 HG3 -0.03 -0.01 -0.26 -0.04 2.34 1.99 2jpnA19 PHE 8 H -0.19 0.28 0.15 -0.55 8.34 8.03 2jpnA19 PHE 8 HA -0.15 0.12 0.36 -0.75 4.62 4.20 2jpnA19 PHE 8 HB2 -0.07 -0.01 0.10 -0.04 3.15 3.13 2jpnA19 PHE 8 HB3 -0.18 0.08 0.10 -0.04 3.06 3.02 2jpnA19 PHE 8 HD2 -0.10 -0.00 0.05 -0.04 7.28 7.19 2jpnA19 PHE 8 HE2 -0.05 0.10 -0.05 -0.04 7.38 7.33 2jpnA19 PHE 8 HZ -0.04 0.02 0.00 -0.04 7.32 7.26 2jpnA19 LYS 9 H 0.10 0.08 -0.27 -0.55 8.42 7.77 2jpnA19 LYS 9 HA 0.14 0.15 0.39 -0.75 4.32 4.24 2jpnA19 LYS 9 HB2 0.13 -0.01 0.02 -0.04 1.87 1.96 2jpnA19 LYS 9 HB3 0.08 0.02 0.02 -0.04 1.79 1.88 2jpnA19 LYS 9 HG2 0.12 0.07 0.03 -0.04 1.46 1.64 2jpnA19 LYS 9 HG3 0.13 -0.07 0.04 -0.04 1.46 1.53 2jpnA19 LYS 9 HD2 0.18 0.01 0.01 -0.04 1.69 1.86 2jpnA19 LYS 9 HD3 0.11 0.06 0.02 -0.04 1.68 1.83 2jpnA19 LYS 9 HE2 0.10 -0.03 0.03 -0.04 2.99 3.04 2jpnA19 LYS 9 HE3 0.13 -0.04 -0.00 -0.04 2.99 3.04 2jpnA19 GLN 10 H 0.05 0.32 -0.21 -0.55 8.47 8.09 2jpnA19 GLN 10 HA -0.02 0.04 0.24 -0.75 4.36 3.87 2jpnA19 GLN 10 HB2 0.04 0.04 0.08 -0.04 2.15 2.28 2jpnA19 GLN 10 HB3 0.10 0.04 0.11 -0.04 2.02 2.23 2jpnA19 GLN 10 HG2 0.15 0.04 0.02 -0.04 2.40 2.56 2jpnA19 GLN 10 HG3 0.05 0.02 0.11 -0.04 2.39 2.53 2jpnA19 GLN 10 HE21 0.07 0.03 -0.01 -0.04 6.97 7.02 2jpnA19 GLN 10 HE22 0.02 0.08 -0.02 -0.04 7.69 7.72 2jpnA19 PHE 11 H 0.35 0.27 -0.30 -0.55 8.34 8.11 2jpnA19 PHE 11 HA -0.03 0.08 0.43 -0.75 4.62 4.35 2jpnA19 PHE 11 HB2 -0.01 0.04 0.10 -0.04 3.15 3.24 2jpnA19 PHE 11 HB3 -0.01 0.03 0.12 -0.04 3.06 3.16 2jpnA19 PHE 11 HD2 -0.06 -0.09 -0.05 -0.04 7.28 7.04 2jpnA19 PHE 11 HE2 -0.04 -0.01 0.04 -0.04 7.38 7.32 2jpnA19 PHE 11 HZ -0.02 0.00 0.02 -0.04 7.32 7.28 2jpnA19 LEU 12 H -0.37 0.36 -0.20 -0.55 8.37 7.62 2jpnA19 LEU 12 HA -0.43 0.14 0.59 -0.75 4.35 3.90 2jpnA19 LEU 12 HB2 -0.73 0.15 0.18 -0.04 1.64 1.20 2jpnA19 LEU 12 HB3 -0.42 -0.04 0.01 -0.04 1.64 1.14 2jpnA19 LEU 12 HG -0.36 -0.02 0.14 -0.04 1.64 1.36 2jpnA19 LEU 12 HD13 -1.16 0.00 0.00 -0.04 0.93 -0.27 2jpnA19 LEU 12 HD23 -0.13 -0.01 0.12 -0.04 0.89 0.82 2jpnA19 TYR 13 H -0.27 0.16 -0.19 -0.55 8.29 7.44 2jpnA19 TYR 13 HA -0.03 0.07 0.63 -0.75 4.56 4.47 2jpnA19 TYR 13 HB2 0.02 0.05 0.13 -0.04 3.06 3.23 2jpnA19 TYR 13 HB3 0.00 0.03 0.07 -0.04 2.98 3.05 2jpnA19 TYR 13 HD2 0.00 0.01 -0.20 -0.04 7.15 6.92 2jpnA19 TYR 13 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 2jpnA19 GLU 14 H 0.07 0.51 0.03 -0.55 8.60 8.66 2jpnA19 GLU 14 HA 0.05 0.11 0.64 -0.75 4.29 4.33 2jpnA19 GLU 14 HB2 0.06 -0.01 0.10 -0.04 2.09 2.20 2jpnA19 GLU 14 HB3 0.05 0.08 0.09 -0.04 1.99 2.18 2jpnA19 GLU 14 HG2 0.04 -0.00 -0.06 -0.04 2.34 2.28 2jpnA19 GLU 14 HG3 0.04 -0.00 0.07 -0.04 2.34 2.41 2jpnA19 ALA 15 H -0.00 0.13 -0.42 -0.55 8.40 7.56 2jpnA19 ALA 15 HA 0.02 0.07 0.30 -0.75 4.34 3.97 2jpnA19 ALA 15 HB3 -0.06 0.09 0.10 -0.04 1.41 1.50 2jpnA19 SER 16 H 0.02 0.23 -0.37 -0.55 8.46 7.80 2jpnA19 SER 16 HA 0.01 0.06 0.14 -0.75 4.49 3.95 2jpnA19 SER 16 HB2 0.01 0.12 -0.01 -0.04 3.95 4.03 2jpnA19 SER 16 HB3 -0.07 -0.04 0.01 -0.04 3.93 3.79 2jpnA19 ILE 17 H 0.02 0.29 -0.38 -0.55 8.25 7.63 2jpnA19 ILE 17 HA -0.00 -0.02 0.50 -0.75 4.18 3.91 2jpnA19 ILE 17 HB -0.01 0.05 -0.05 -0.04 1.89 1.84 2jpnA19 ILE 17 HG12 -0.05 0.05 -0.09 -0.04 1.49 1.37 2jpnA19 ILE 17 HG13 -0.05 0.04 -0.08 -0.04 1.21 1.08 2jpnA19 ILE 17 HG23 -0.00 0.03 -0.06 -0.04 0.93 0.86 2jpnA19 ILE 17 HD13 -0.16 -0.04 -0.16 -0.04 0.88 0.48 2jpnA19 ASP 18 H 0.06 0.33 -0.07 -0.55 8.40 8.17 2jpnA19 ASP 18 HA 0.03 0.11 0.28 -0.75 4.63 4.30 2jpnA19 ASP 18 HB2 0.04 0.18 0.12 -0.04 2.71 3.00 2jpnA19 ASP 18 HB3 0.05 -0.00 0.12 -0.04 2.70 2.83 2jpnA19 GLU 19 H 0.09 -0.04 -0.06 -0.55 8.60 8.04 2jpnA19 GLU 19 HA 0.04 0.21 0.64 -0.75 4.29 4.43 2jpnA19 GLU 19 HB2 0.01 0.03 0.03 -0.04 2.09 2.13 2jpnA19 GLU 19 HB3 0.03 0.11 -0.08 -0.04 1.99 2.00 2jpnA19 GLU 19 HG2 0.06 -0.02 -0.00 -0.04 2.34 2.33 2jpnA19 GLU 19 HG3 0.03 -0.02 -0.07 -0.04 2.34 2.25 2jpnA19 PHE 20 H 0.22 0.09 0.06 -0.55 8.34 8.16 2jpnA19 PHE 20 HA 0.03 0.11 0.29 -0.75 4.62 4.28 2jpnA19 PHE 20 HB2 0.01 0.05 0.19 -0.04 3.15 3.36 2jpnA19 PHE 20 HB3 -0.03 0.06 0.23 -0.04 3.06 3.28 2jpnA19 PHE 20 HD2 0.01 -0.02 0.00 -0.04 7.28 7.24 2jpnA19 PHE 20 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 2jpnA19 PHE 20 HZ -0.13 -0.02 0.02 -0.04 7.32 7.16 2jpnA19 MET 21 H 0.13 0.16 -0.09 -0.55 8.47 8.12 2jpnA19 MET 21 HA 0.03 0.04 0.31 -0.75 4.52 4.14 2jpnA19 MET 21 HB2 0.03 0.16 0.04 -0.04 2.15 2.34 2jpnA19 MET 21 HB3 0.01 0.07 -0.07 -0.04 2.03 2.01 2jpnA19 MET 21 HG2 -0.07 -0.08 0.02 -0.04 2.63 2.45 2jpnA19 MET 21 HG3 -0.03 0.06 -0.00 -0.04 2.56 2.54 2jpnA19 MET 21 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2jpnA19 GLY 22 H 0.07 0.17 -0.59 -0.55 8.43 7.54 2jpnA19 GLY 22 HA2 0.03 0.06 0.60 -0.51 4.01 4.19 2jpnA19 GLY 22 HA3 0.03 0.12 0.21 -0.51 4.01 3.86 2jpnA19 LYS 23 H 0.09 0.31 -0.20 -0.55 8.42 8.06 2jpnA19 LYS 23 HA 0.00 0.09 0.31 -0.75 4.32 3.97 2jpnA19 LYS 23 HB2 -0.07 -0.01 0.01 -0.04 1.87 1.76 2jpnA19 LYS 23 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 2jpnA19 LYS 23 HG2 0.12 0.11 0.12 -0.04 1.46 1.77 2jpnA19 LYS 23 HG3 -0.04 -0.01 -0.20 -0.04 1.46 1.17 2jpnA19 LYS 23 HD2 -0.28 -0.07 -0.07 -0.04 1.69 1.23 2jpnA19 LYS 23 HD3 -0.53 -0.02 -0.03 -0.04 1.68 1.06 2jpnA19 LYS 23 HE2 -0.44 -0.01 -0.05 -0.04 2.99 2.45 2jpnA19 LYS 23 HE3 -0.23 0.04 -0.05 -0.04 2.99 2.71 2jpnA19 ILE 24 H 0.13 0.49 -0.10 -0.55 8.25 8.22 2jpnA19 ILE 24 HA 0.07 0.06 0.70 -0.75 4.18 4.26 2jpnA19 ILE 24 HB 0.07 0.04 -0.06 -0.04 1.89 1.89 2jpnA19 ILE 24 HG12 0.21 0.05 -0.10 -0.04 1.49 1.60 2jpnA19 ILE 24 HG13 0.07 0.10 0.10 -0.04 1.21 1.44 2jpnA19 ILE 24 HG23 0.19 -0.02 0.01 -0.04 0.93 1.07 2jpnA19 ILE 24 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 2jpnA19 ALA 25 H 0.05 0.47 -0.08 -0.55 8.40 8.30 2jpnA19 ALA 25 HA 0.03 0.03 0.28 -0.75 4.34 3.93 2jpnA19 ALA 25 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 2jpnA19 SER 26 H 0.03 0.44 -0.34 -0.55 8.46 8.04 2jpnA19 SER 26 HA 0.02 0.12 0.82 -0.75 4.49 4.69 2jpnA19 SER 26 HB2 0.02 -0.07 -0.00 -0.04 3.95 3.86 2jpnA19 SER 26 HB3 0.02 0.14 0.05 -0.04 3.93 4.10 2jpnA19 CYS 27 H 0.03 0.34 -0.45 -0.55 8.50 7.87 2jpnA19 CYS 27 HA 0.01 0.10 0.47 -0.75 4.58 4.40 2jpnA19 CYS 27 HB2 0.03 0.18 0.32 -0.04 2.97 3.46 2jpnA19 CYS 27 HB3 0.03 -0.02 0.14 -0.04 2.97 3.07 2jpnA19 GLN 28 H 0.02 0.13 -0.37 -0.55 8.47 7.70 2jpnA19 GLN 28 HA 0.03 0.02 0.21 -0.75 4.36 3.87 2jpnA19 GLN 28 HB2 0.03 0.15 0.15 -0.04 2.15 2.45 2jpnA19 GLN 28 HB3 0.04 -0.06 0.14 -0.04 2.02 2.10 2jpnA19 GLN 28 HG2 0.03 -0.06 -0.02 -0.04 2.40 2.30 2jpnA19 GLN 28 HG3 0.02 0.12 -0.30 -0.04 2.39 2.20 2jpnA19 GLN 28 HE21 0.01 0.45 -0.04 -0.04 6.97 7.34 2jpnA19 GLN 28 HE22 0.01 -0.12 -0.02 -0.04 7.69 7.52 2jpnA19 THR 29 H 0.03 0.17 -0.50 -0.55 8.28 7.42 2jpnA19 THR 29 HA 0.03 0.23 0.71 -0.75 4.39 4.61 2jpnA19 THR 29 HB 0.02 -0.21 0.03 -0.04 4.32 4.12 2jpnA19 THR 29 HG23 0.04 0.06 -0.11 -0.04 1.22 1.16 2jpnA19 LEU 30 H 0.03 0.33 0.13 -0.55 8.37 8.31 2jpnA19 LEU 30 HA 0.03 0.11 0.54 -0.75 4.35 4.28 2jpnA19 LEU 30 HB2 0.02 0.22 -0.18 -0.04 1.64 1.66 2jpnA19 LEU 30 HB3 0.02 0.03 -0.04 -0.04 1.64 1.62 2jpnA19 LEU 30 HG 0.03 -0.13 0.09 -0.04 1.64 1.59 2jpnA19 LEU 30 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.81 2jpnA19 LEU 30 HD23 0.03 0.01 -0.13 -0.04 0.89 0.75 2jpnA19 GLU 31 H 0.02 0.14 -0.05 -0.55 8.60 8.17 2jpnA19 GLU 31 HA 0.02 0.11 0.32 -0.75 4.29 3.99 2jpnA19 GLU 31 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 2jpnA19 GLU 31 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2jpnA19 GLU 31 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 2jpnA19 GLU 31 HG3 0.01 0.02 0.05 -0.04 2.34 2.39 2jpnA19 GLY 32 H 0.02 0.04 -0.53 -0.55 8.43 7.41 2jpnA19 GLY 32 HA2 0.01 0.10 0.71 -0.51 4.01 4.32 2jpnA19 GLY 32 HA3 0.01 0.17 0.26 -0.51 4.01 3.94 2jpnA19 LEU 33 H 0.04 0.39 -0.12 -0.55 8.37 8.13 2jpnA19 LEU 33 HA 0.07 0.05 0.46 -0.75 4.35 4.17 2jpnA19 LEU 33 HB2 0.04 0.13 0.20 -0.04 1.64 1.98 2jpnA19 LEU 33 HB3 0.05 0.07 0.27 -0.04 1.64 1.99 2jpnA19 LEU 33 HG 0.06 -0.02 -0.17 -0.04 1.64 1.48 2jpnA19 LEU 33 HD13 0.09 -0.01 0.09 -0.04 0.93 1.06 2jpnA19 LEU 33 HD23 0.04 0.06 -0.12 -0.04 0.89 0.83 2jpnA19 GLU 34 H 0.05 0.78 -0.08 -0.55 8.60 8.81 2jpnA19 GLU 34 HA 0.07 0.01 0.45 -0.75 4.29 4.07 2jpnA19 GLU 34 HB2 0.04 0.14 0.10 -0.04 2.09 2.32 2jpnA19 GLU 34 HB3 0.04 -0.00 -0.04 -0.04 1.99 1.94 2jpnA19 GLU 34 HG2 0.04 0.00 -0.00 -0.04 2.34 2.34 2jpnA19 GLU 34 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.23 2jpnA19 GLU 35 H 0.05 0.20 -0.49 -0.55 8.60 7.82 2jpnA19 GLU 35 HA 0.06 0.05 0.64 -0.75 4.29 4.29 2jpnA19 GLU 35 HB2 0.02 0.08 0.25 -0.04 2.09 2.41 2jpnA19 GLU 35 HB3 0.02 -0.04 0.04 -0.04 1.99 1.96 2jpnA19 GLU 35 HG2 0.02 0.09 0.11 -0.04 2.34 2.52 2jpnA19 GLU 35 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 2jpnA19 LEU 36 H 0.07 0.83 0.08 -0.55 8.37 8.81 2jpnA19 LEU 36 HA 0.26 0.01 0.49 -0.75 4.35 4.35 2jpnA19 LEU 36 HB2 0.14 0.12 0.14 -0.04 1.64 2.00 2jpnA19 LEU 36 HB3 0.24 -0.09 -0.00 -0.04 1.64 1.75 2jpnA19 LEU 36 HG -0.13 -0.07 -0.04 -0.04 1.64 1.36 2jpnA19 LEU 36 HD13 -0.10 0.03 -0.04 -0.04 0.93 0.78 2jpnA19 LEU 36 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 2jpnA19 GLU 37 H 0.17 0.60 -0.17 -0.55 8.60 8.65 2jpnA19 GLU 37 HA 0.34 -0.01 0.35 -0.75 4.29 4.21 2jpnA19 GLU 37 HB2 0.13 0.15 0.19 -0.04 2.09 2.52 2jpnA19 GLU 37 HB3 0.09 0.15 0.15 -0.04 1.99 2.33 2jpnA19 GLU 37 HG2 0.16 -0.06 0.07 -0.04 2.34 2.47 2jpnA19 GLU 37 HG3 0.10 -0.02 -0.01 -0.04 2.34 2.37 2jpnA19 ALA 38 H 0.11 0.46 -0.28 -0.55 8.40 8.14 2jpnA19 ALA 38 HA 0.02 0.04 0.56 -0.75 4.34 4.21 2jpnA19 ALA 38 HB3 0.05 0.04 0.14 -0.04 1.41 1.61 2jpnA19 TYR 39 H 0.23 0.68 -0.08 -0.55 8.29 8.58 2jpnA19 TYR 39 HA 0.03 -0.00 0.17 -0.75 4.56 4.00 2jpnA19 TYR 39 HB2 -0.01 -0.02 0.06 -0.04 3.06 3.06 2jpnA19 TYR 39 HB3 0.01 0.12 0.19 -0.04 2.98 3.26 2jpnA19 TYR 39 HD2 -0.03 0.06 0.04 -0.04 7.15 7.17 2jpnA19 TYR 39 HE2 -0.68 -0.03 -0.05 -0.04 6.85 6.06 2jpnA19 TYR 40 H 0.23 0.70 -0.24 -0.55 8.29 8.44 2jpnA19 TYR 40 HA -0.15 -0.05 0.47 -0.75 4.56 4.08 2jpnA19 TYR 40 HB2 0.40 0.00 0.10 -0.04 3.06 3.53 2jpnA19 TYR 40 HB3 0.11 0.22 0.20 -0.04 2.98 3.47 2jpnA19 TYR 40 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.13 2jpnA19 TYR 40 HE2 -0.04 -0.04 -0.02 -0.04 6.85 6.70 2jpnA19 LYS 41 H -0.11 0.53 -0.04 -0.55 8.42 8.24 2jpnA19 LYS 41 HA -0.30 -0.04 0.27 -0.75 4.32 3.49 2jpnA19 LYS 41 HB2 -0.10 0.11 0.21 -0.04 1.87 2.04 2jpnA19 LYS 41 HB3 -0.15 -0.05 0.08 -0.04 1.79 1.63 2jpnA19 LYS 41 HG2 -0.60 -0.06 0.12 -0.04 1.46 0.88 2jpnA19 LYS 41 HG3 -0.18 0.05 0.07 -0.04 1.46 1.36 2jpnA19 LYS 41 HD2 -0.30 -0.03 0.01 -0.04 1.69 1.33 2jpnA19 LYS 41 HD3 -0.17 -0.01 0.02 -0.04 1.68 1.48 2jpnA19 LYS 41 HE2 -0.34 0.01 0.05 -0.04 2.99 2.68 2jpnA19 LYS 41 HE3 -0.68 -0.04 -0.02 -0.04 2.99 2.21 2jpnA19 LYS 42 H -0.05 0.64 -0.17 -0.55 8.42 8.28 2jpnA19 LYS 42 HA -0.03 0.00 0.41 -0.75 4.32 3.95 2jpnA19 LYS 42 HB2 -0.02 0.08 0.10 -0.04 1.87 1.99 2jpnA19 LYS 42 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.69 2jpnA19 LYS 42 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.48 2jpnA19 LYS 42 HG3 0.04 -0.08 -0.19 -0.04 1.46 1.19 2jpnA19 LYS 42 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 2jpnA19 LYS 42 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2jpnA19 LYS 42 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2jpnA19 LYS 42 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 2jpnA19 ARG 43 H -0.14 0.57 -0.11 -0.55 8.46 8.23 2jpnA19 ARG 43 HA -0.05 0.02 0.46 -0.75 4.34 4.02 2jpnA19 ARG 43 HB2 -0.33 0.04 0.12 -0.04 1.90 1.69 2jpnA19 ARG 43 HB3 -0.20 0.14 0.27 -0.04 1.80 1.97 2jpnA19 ARG 43 HG2 0.00 -0.06 -0.38 -0.04 1.67 1.20 2jpnA19 ARG 43 HG3 -0.03 -0.03 -0.06 -0.04 1.67 1.51 2jpnA19 ARG 43 HD2 -0.20 0.01 -0.04 -0.04 3.22 2.95 2jpnA19 ARG 43 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 2jpnA19 VAL 44 H -0.01 0.59 -0.03 -0.55 8.24 8.24 2jpnA19 VAL 44 HA 0.04 -0.12 0.24 -0.75 4.13 3.55 2jpnA19 VAL 44 HB -0.04 0.23 0.13 -0.04 2.12 2.40 2jpnA19 VAL 44 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.85 2jpnA19 VAL 44 HG23 0.11 -0.03 0.03 -0.04 0.95 1.01 2jpnA19 LYS 45 H -0.02 0.21 -0.37 -0.55 8.42 7.69 2jpnA19 LYS 45 HA -0.00 0.09 0.60 -0.75 4.32 4.26 2jpnA19 LYS 45 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 2jpnA19 LYS 45 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.78 2jpnA19 LYS 45 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.42 2jpnA19 LYS 45 HG3 -0.01 -0.01 -0.17 -0.04 1.46 1.23 2jpnA19 LYS 45 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 2jpnA19 LYS 45 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 2jpnA19 LYS 45 HE2 -0.03 0.05 0.08 -0.04 2.99 3.05 2jpnA19 LYS 45 HE3 -0.03 -0.12 0.09 -0.04 2.99 2.89 2jpnA19 GLU 46 H -0.01 0.28 -0.11 -0.55 8.60 8.21 2jpnA19 GLU 46 HA 0.00 0.01 0.47 -0.75 4.29 4.01 2jpnA19 GLU 46 HB2 -0.00 0.10 0.20 -0.04 2.09 2.35 2jpnA19 GLU 46 HB3 0.00 0.02 0.14 -0.04 1.99 2.11 2jpnA19 GLU 46 HG2 0.01 -0.04 0.04 -0.04 2.34 2.32 2jpnA19 GLU 46 HG3 0.01 -0.03 0.10 -0.04 2.34 2.37 2jpnA19 THR 47 H 0.01 0.24 -0.37 -0.55 8.28 7.61 2jpnA19 THR 47 HA 0.01 0.13 0.42 -0.75 4.39 4.19 2jpnA19 THR 47 HB 0.01 0.13 -0.08 -0.04 4.32 4.34 2jpnA19 THR 47 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2jpnA19 GLU 48 H 0.00 0.11 0.01 -0.55 8.60 8.18 2jpnA19 GLU 48 HA 0.01 0.30 0.78 -0.75 4.29 4.62 2jpnA19 GLU 48 HB2 -0.03 -0.04 0.16 -0.04 2.09 2.14 2jpnA19 GLU 48 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.02 2jpnA19 GLU 48 HG2 0.01 0.19 -0.31 -0.04 2.34 2.19 2jpnA19 GLU 48 HG3 0.00 -0.06 -0.23 -0.04 2.34 2.01 2jpnA19 LEU 49 H 0.02 0.48 -0.06 -0.55 8.37 8.26 2jpnA19 LEU 49 HA 0.03 0.02 0.84 -0.75 4.35 4.48 2jpnA19 LEU 49 HB2 0.07 -0.02 0.10 -0.04 1.64 1.76 2jpnA19 LEU 49 HB3 0.06 0.06 0.22 -0.04 1.64 1.94 2jpnA19 LEU 49 HG 0.01 -0.02 0.09 -0.04 1.64 1.68 2jpnA19 LEU 49 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2jpnA19 LEU 49 HD23 0.09 -0.06 -0.05 -0.04 0.89 0.83 2jpnA19 LYS 50 H 0.03 0.50 0.15 -0.55 8.42 8.55 2jpnA19 LYS 50 HA 0.04 0.14 0.58 -0.75 4.32 4.33 2jpnA19 LYS 50 HB2 0.12 -0.01 0.15 -0.04 1.87 2.08 2jpnA19 LYS 50 HB3 0.12 0.17 0.16 -0.04 1.79 2.21 2jpnA19 LYS 50 HG2 0.04 -0.34 -0.34 -0.04 1.46 0.77 2jpnA19 LYS 50 HG3 0.12 0.03 -0.02 -0.04 1.46 1.55 2jpnA19 LYS 50 HD2 0.20 -0.00 0.02 -0.04 1.69 1.87 2jpnA19 LYS 50 HD3 0.26 0.04 -0.03 -0.04 1.68 1.91 2jpnA19 LYS 50 HE2 0.04 0.22 0.31 -0.04 2.99 3.52 2jpnA19 LYS 50 HE3 0.03 -0.24 0.14 -0.04 2.99 2.87 2jpnA19 ASP 51 H 0.00 0.17 0.15 -0.55 8.40 8.17 2jpnA19 ASP 51 HA -0.01 0.14 0.24 -0.75 4.63 4.24 2jpnA19 ASP 51 HB2 -0.05 -0.02 0.13 -0.04 2.71 2.72 2jpnA19 ASP 51 HB3 -0.03 0.05 0.06 -0.04 2.70 2.73 2jpnA19 THR 52 H -0.05 0.07 -0.23 -0.55 8.28 7.52 2jpnA19 THR 52 HA -0.08 0.09 0.24 -0.75 4.39 3.89 2jpnA19 THR 52 HB -0.02 -0.05 0.07 -0.04 4.32 4.28 2jpnA19 THR 52 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.06 2jpnA19 ASP 53 H -0.03 0.20 -0.22 -0.55 8.40 7.81 2jpnA19 ASP 53 HA -0.13 0.04 0.49 -0.75 4.63 4.27 2jpnA19 ASP 53 HB2 -0.05 -0.00 0.16 -0.04 2.71 2.78 2jpnA19 ASP 53 HB3 -0.09 0.11 0.12 -0.04 2.70 2.81 2jpnA19 ASP 54 H -0.05 0.28 -0.28 -0.55 8.40 7.79 2jpnA19 ASP 54 HA -0.04 0.02 0.07 -0.75 4.63 3.93 2jpnA19 ASP 54 HB2 0.03 0.10 0.08 -0.04 2.71 2.88 2jpnA19 ASP 54 HB3 0.01 0.13 0.17 -0.04 2.70 2.98 2jpnA19 ILE 55 H -0.05 0.33 -0.15 -0.55 8.25 7.83 2jpnA19 ILE 55 HA -0.02 0.04 0.53 -0.75 4.18 3.98 2jpnA19 ILE 55 HB -0.04 0.04 -0.09 -0.04 1.89 1.76 2jpnA19 ILE 55 HG12 -0.03 0.06 0.08 -0.04 1.49 1.56 2jpnA19 ILE 55 HG13 -0.05 0.06 0.08 -0.04 1.21 1.25 2jpnA19 ILE 55 HG23 -0.02 -0.00 0.02 -0.04 0.93 0.89 2jpnA19 ILE 55 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 2jpnA19 SER 56 H -0.09 0.40 -0.10 -0.55 8.46 8.13 2jpnA19 SER 56 HA -0.06 0.07 0.28 -0.75 4.49 4.02 2jpnA19 SER 56 HB2 -0.09 0.25 0.24 -0.04 3.95 4.31 2jpnA19 SER 56 HB3 -0.08 -0.03 0.00 -0.04 3.93 3.78 2jpnA19 VAL 57 H -0.20 0.60 -0.05 -0.55 8.24 8.04 2jpnA19 VAL 57 HA -0.19 0.02 0.52 -0.75 4.13 3.73 2jpnA19 VAL 57 HB -0.49 0.08 0.13 -0.04 2.12 1.79 2jpnA19 VAL 57 HG13 -0.94 0.01 -0.11 -0.04 0.97 -0.11 2jpnA19 VAL 57 HG23 -0.71 -0.02 -0.05 -0.04 0.95 0.12 2jpnA19 ARG 58 H -0.19 0.56 -0.06 -0.55 8.46 8.22 2jpnA19 ARG 58 HA 0.03 -0.05 0.29 -0.75 4.34 3.86 2jpnA19 ARG 58 HB2 0.15 0.11 0.20 -0.04 1.90 2.32 2jpnA19 ARG 58 HB3 0.03 0.04 0.18 -0.04 1.80 2.00 2jpnA19 ARG 58 HG2 0.07 0.03 -0.02 -0.04 1.67 1.71 2jpnA19 ARG 58 HG3 0.05 -0.05 -0.15 -0.04 1.67 1.47 2jpnA19 ARG 58 HD2 0.18 -0.12 0.10 -0.04 3.22 3.33 2jpnA19 ARG 58 HD3 0.26 0.05 0.04 -0.04 3.22 3.52 2jpnA19 ASP 59 H -0.04 0.66 -0.22 -0.55 8.40 8.24 2jpnA19 ASP 59 HA 0.00 0.03 0.28 -0.75 4.63 4.18 2jpnA19 ASP 59 HB2 -0.02 0.02 0.14 -0.04 2.71 2.81 2jpnA19 ASP 59 HB3 -0.02 0.13 0.06 -0.04 2.70 2.83 2jpnA19 ALA 60 H -0.03 0.19 -0.58 -0.55 8.40 7.43 2jpnA19 ALA 60 HA -0.01 0.08 0.69 -0.75 4.34 4.35 2jpnA19 ALA 60 HB3 -0.03 0.05 0.16 -0.04 1.41 1.54 2jpnA19 LEU 61 H -0.02 0.78 0.08 -0.55 8.37 8.66 2jpnA19 LEU 61 HA 0.05 0.04 0.46 -0.75 4.35 4.14 2jpnA19 LEU 61 HB2 -0.01 0.12 0.05 -0.04 1.64 1.76 2jpnA19 LEU 61 HB3 0.06 0.02 0.27 -0.04 1.64 1.95 2jpnA19 LEU 61 HG 0.12 -0.02 0.03 -0.04 1.64 1.73 2jpnA19 LEU 61 HD13 0.18 -0.01 -0.11 -0.04 0.93 0.95 2jpnA19 LEU 61 HD23 0.16 0.00 -0.11 -0.04 0.89 0.90 2jpnA19 ALA 62 H 0.04 0.81 0.19 -0.55 8.40 8.89 2jpnA19 ALA 62 HA 0.04 -0.01 0.57 -0.75 4.34 4.19 2jpnA19 ALA 62 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 2jpnA19 GLY 63 H 0.02 -0.08 -1.25 -0.55 8.43 6.57 2jpnA19 GLY 63 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 2jpnA19 GLY 63 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 2jpnA19 LYS 64 H 0.02 0.50 -0.21 -0.55 8.42 8.18 2jpnA19 LYS 64 HA 0.02 0.05 0.59 -0.75 4.32 4.23 2jpnA19 LYS 64 HB2 0.02 0.07 0.08 -0.04 1.87 2.00 2jpnA19 LYS 64 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 2jpnA19 LYS 64 HG2 0.03 0.08 -0.00 -0.04 1.46 1.52 2jpnA19 LYS 64 HG3 0.02 -0.16 0.05 -0.04 1.46 1.33 2jpnA19 LYS 64 HD2 0.02 -0.04 0.05 -0.04 1.69 1.67 2jpnA19 LYS 64 HD3 0.02 0.04 0.13 -0.04 1.68 1.83 2jpnA19 LYS 64 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2jpnA19 LYS 64 HE3 0.02 -0.11 -0.03 -0.04 2.99 2.83 2jpnA19 ARG 65 H 0.03 0.48 -0.25 -0.55 8.46 8.17 2jpnA19 ARG 65 HA 0.03 -0.03 0.22 -0.75 4.34 3.80 2jpnA19 ARG 65 HB2 0.04 0.20 0.18 -0.04 1.90 2.28 2jpnA19 ARG 65 HB3 0.03 0.07 0.15 -0.04 1.80 2.01 2jpnA19 ARG 65 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 2jpnA19 ARG 65 HG3 0.03 -0.08 0.02 -0.04 1.67 1.61 2jpnA19 ARG 65 HD2 0.06 -0.00 -0.14 -0.04 3.22 3.10 2jpnA19 ARG 65 HD3 0.05 0.01 -0.09 -0.04 3.22 3.14 2jpnA19 ALA 66 H 0.02 0.43 -0.27 -0.55 8.40 8.03 2jpnA19 ALA 66 HA 0.01 0.01 0.25 -0.75 4.34 3.86 2jpnA19 ALA 66 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 2jpnA19 GLU 67 H 0.02 0.38 -0.51 -0.55 8.60 7.94 2jpnA19 GLU 67 HA 0.01 0.05 0.46 -0.75 4.29 4.06 2jpnA19 GLU 67 HB2 0.02 0.15 0.10 -0.04 2.09 2.32 2jpnA19 GLU 67 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 2jpnA19 GLU 67 HG2 0.01 0.14 0.21 -0.04 2.34 2.66 2jpnA19 GLU 67 HG3 0.01 -0.02 0.08 -0.04 2.34 2.36 2jpnA19 LEU 68 H 0.02 0.50 -0.10 -0.55 8.37 8.24 2jpnA19 LEU 68 HA 0.02 0.12 0.51 -0.75 4.35 4.24 2jpnA19 LEU 68 HB2 0.02 0.21 0.02 -0.04 1.64 1.85 2jpnA19 LEU 68 HB3 0.02 -0.18 -0.09 -0.04 1.64 1.35 2jpnA19 LEU 68 HG 0.02 0.06 -0.11 -0.04 1.64 1.57 2jpnA19 LEU 68 HD13 0.03 -0.02 -0.26 -0.04 0.93 0.63 2jpnA19 LEU 68 HD23 0.02 -0.07 -0.30 -0.04 0.89 0.51 2jpnA19 GLU 69 H 0.02 0.57 -0.11 -0.55 8.60 8.53 2jpnA19 GLU 69 HA 0.02 0.03 0.53 -0.75 4.29 4.11 2jpnA19 GLU 69 HB2 0.02 0.13 0.14 -0.04 2.09 2.34 2jpnA19 GLU 69 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 2jpnA19 GLU 69 HG2 0.02 -0.04 0.03 -0.04 2.34 2.30 2jpnA19 GLU 69 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 2jpnA19 ASP 70 H 0.01 0.21 -0.34 -0.55 8.40 7.74 2jpnA19 ASP 70 HA 0.01 0.05 0.67 -0.75 4.63 4.61 2jpnA19 ASP 70 HB2 0.01 0.09 0.30 -0.04 2.71 3.06 2jpnA19 ASP 70 HB3 0.01 -0.04 0.15 -0.04 2.70 2.77 2jpnA19 SER 71 H 0.01 -0.10 -0.95 -0.55 8.46 6.88 2jpnA19 SER 71 HA 0.01 0.17 0.74 -0.75 4.49 4.65 2jpnA19 SER 71 HB2 0.01 0.13 0.04 -0.04 3.95 4.09 2jpnA19 SER 71 HB3 0.02 -0.06 0.16 -0.04 3.93 4.00 2jpnA19 ASP 72 H 0.01 0.22 -0.48 -0.55 8.40 7.61 2jpnA19 ASP 72 HA 0.02 -0.03 0.34 -0.75 4.63 4.20 2jpnA19 ASP 72 HB2 0.01 0.05 0.21 -0.04 2.71 2.95 2jpnA19 ASP 72 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 2jpnA19 ASP 73 H 0.01 0.14 -0.58 -0.55 8.40 7.42 2jpnA19 ASP 73 HA 0.02 0.28 0.82 -0.75 4.63 5.00 2jpnA19 ASP 73 HB2 0.01 -0.02 -0.11 -0.04 2.71 2.55 2jpnA19 ASP 73 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.64 2jpnA19 GLU 74 H 0.03 0.45 -0.19 -0.55 8.60 8.35 2jpnA19 GLU 74 HA 0.02 0.19 0.62 -0.75 4.29 4.36 2jpnA19 GLU 74 HB2 0.06 -0.02 0.00 -0.04 2.09 2.09 2jpnA19 GLU 74 HB3 0.09 -0.03 -0.14 -0.04 1.99 1.87 2jpnA19 GLU 74 HG2 0.03 0.23 -0.41 -0.04 2.34 2.15 2jpnA19 GLU 74 HG3 0.05 0.01 -0.01 -0.04 2.34 2.34 2jpnA19 VAL 75 H -0.03 0.25 0.04 -0.55 8.24 7.96 2jpnA19 VAL 75 HA -0.08 0.07 0.36 -0.75 4.13 3.73 2jpnA19 VAL 75 HB 0.02 0.10 0.10 -0.04 2.12 2.30 2jpnA19 VAL 75 HG13 -0.06 0.00 -0.10 -0.04 0.97 0.77 2jpnA19 VAL 75 HG23 -0.49 0.00 -0.02 -0.04 0.95 0.40 2jpnA19 GLU 76 H 0.03 0.51 -0.09 -0.55 8.60 8.50 2jpnA19 GLU 76 HA 0.01 0.15 0.65 -0.75 4.29 4.34 2jpnA19 GLU 76 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 2jpnA19 GLU 76 HB3 0.01 0.03 -0.17 -0.04 1.99 1.82 2jpnA19 GLU 76 HG2 0.07 0.05 0.15 -0.04 2.34 2.57 2jpnA19 GLU 76 HG3 0.04 -0.00 -0.04 -0.04 2.34 2.30 2jpnA19 GLU 77 H 0.04 0.20 0.18 -0.55 8.60 8.48 2jpnA19 GLU 77 HA 0.02 0.11 0.60 -0.75 4.29 4.27 2jpnA19 GLU 77 HB2 0.03 -0.05 0.13 -0.04 2.09 2.16 2jpnA19 GLU 77 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 2jpnA19 GLU 77 HG2 0.02 0.05 0.12 -0.04 2.34 2.49 2jpnA19 GLU 77 HG3 0.02 0.02 -0.35 -0.04 2.34 1.99 2jpnA19 SER 78 H 0.06 0.22 0.35 -0.55 8.46 8.54 2jpnA19 SER 78 HA 0.07 0.08 0.61 -0.75 4.49 4.49 2jpnA19 SER 78 HB2 0.04 -0.02 0.12 -0.04 3.95 4.05 2jpnA19 SER 78 HB3 0.03 0.14 0.05 -0.04 3.93 4.11 2jpnA19 PHE 79 H 0.13 0.26 0.06 -0.55 8.34 8.24 2jpnA19 PHE 79 HA -0.00 0.17 0.45 -0.75 4.62 4.49 2jpnA19 PHE 79 HB2 0.00 0.06 -0.32 -0.04 3.15 2.86 2jpnA19 PHE 79 HB3 0.00 0.01 -0.08 -0.04 3.06 2.95 2jpnA19 PHE 79 HD2 -0.00 0.03 0.04 -0.04 7.28 7.31 2jpnA19 PHE 79 HE2 -0.00 0.01 0.02 -0.04 7.38 7.36 2jpnA19 PHE 79 HZ -0.00 0.00 0.01 -0.04 7.32 7.29