============================================================================= 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 2 0.900 28.048 11.555 -38.684 -99.200 -91.000 PHE 5 1.000 19.906 9.591 -36.407 -99.200 -91.000 HIS 14 0.900 14.117 2.160 -23.388 -99.200 -91.000 PHE 29 1.000 -5.017 1.003 -11.515 -99.200 -91.000 HIS 30 0.900 -6.605 4.312 -16.316 -99.200 -91.000 PHE 38 1.000 -21.959 -1.254 -11.852 -99.200 -91.000 HIS 42 0.900 -25.217 -4.327 -8.886 -99.200 -91.000 PHE 45 1.000 -29.574 0.734 -6.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h6pB1 SER 14 HA -0.06 0.06 0.23 -0.75 4.49 3.97 3h6pB1 SER 14 HB2 -0.18 0.08 0.08 -0.04 3.95 3.89 3h6pB1 SER 14 HB3 -0.28 -0.05 0.15 -0.04 3.93 3.71 3h6pB1 HIS 15 H -0.17 0.19 0.16 -0.55 8.41 8.05 3h6pB1 HIS 15 HA 0.09 0.13 0.46 -0.75 4.63 4.55 3h6pB1 HIS 15 HB2 0.03 0.01 0.13 -0.04 3.26 3.39 3h6pB1 HIS 15 HB3 0.04 0.04 0.06 -0.04 3.20 3.30 3h6pB1 HIS 15 HD2 -0.05 0.02 -0.04 -0.04 6.97 6.85 3h6pB1 HIS 15 HE1 -0.01 0.04 0.02 -0.04 7.75 7.75 3h6pB1 THR 16 H 0.10 0.15 0.06 -0.55 8.28 8.04 3h6pB1 THR 16 HA 0.09 0.12 0.61 -0.75 4.39 4.47 3h6pB1 THR 16 HB 0.04 0.05 0.09 -0.04 4.32 4.45 3h6pB1 THR 16 HG23 0.06 0.01 0.05 -0.04 1.22 1.30 3h6pB1 ALA 17 H 0.05 0.12 -0.34 -0.55 8.40 7.68 3h6pB1 ALA 17 HA 0.02 0.07 0.53 -0.75 4.34 4.21 3h6pB1 ALA 17 HB3 0.03 0.07 0.04 -0.04 1.41 1.50 3h6pB1 PHE 18 H 0.20 0.64 -0.05 -0.55 8.34 8.58 3h6pB1 PHE 18 HA 0.02 0.03 0.50 -0.75 4.62 4.41 3h6pB1 PHE 18 HB2 0.04 0.04 0.14 -0.04 3.15 3.32 3h6pB1 PHE 18 HB3 0.07 0.06 0.20 -0.04 3.06 3.35 3h6pB1 PHE 18 HD2 0.03 0.04 -0.08 -0.04 7.28 7.23 3h6pB1 PHE 18 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 3h6pB1 PHE 18 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 3h6pB1 ALA 19 H 0.20 0.54 -0.19 -0.55 8.40 8.40 3h6pB1 ALA 19 HA -0.04 -0.00 0.39 -0.75 4.34 3.93 3h6pB1 ALA 19 HB3 0.08 0.03 0.14 -0.04 1.41 1.62 3h6pB1 ALA 20 H -0.01 0.53 -0.25 -0.55 8.40 8.13 3h6pB1 ALA 20 HA -0.04 -0.00 0.44 -0.75 4.34 3.98 3h6pB1 ALA 20 HB3 -0.02 0.05 0.14 -0.04 1.41 1.53 3h6pB1 LYS 21 H -0.13 0.47 -0.18 -0.55 8.42 8.03 3h6pB1 LYS 21 HA -0.08 0.02 0.42 -0.75 4.32 3.92 3h6pB1 LYS 21 HB2 -0.19 0.08 0.17 -0.04 1.87 1.89 3h6pB1 LYS 21 HB3 -0.11 -0.05 0.01 -0.04 1.79 1.61 3h6pB1 LYS 21 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 3h6pB1 LYS 21 HG3 -0.05 0.11 0.08 -0.04 1.46 1.56 3h6pB1 LYS 21 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 3h6pB1 LYS 21 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3h6pB1 LYS 21 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3h6pB1 LYS 21 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3h6pB1 ALA 22 H -0.49 0.78 0.04 -0.55 8.40 8.18 3h6pB1 ALA 22 HA -0.25 0.01 0.53 -0.75 4.34 3.88 3h6pB1 ALA 22 HB3 -0.63 0.01 0.10 -0.04 1.41 0.85 3h6pB1 GLY 23 H -0.13 0.64 -0.14 -0.55 8.43 8.25 3h6pB1 GLY 23 HA2 -0.03 -0.01 0.41 -0.51 4.01 3.86 3h6pB1 GLY 23 HA3 -0.04 0.11 0.33 -0.51 4.01 3.89 3h6pB1 LEU 24 H -0.06 0.54 -0.10 -0.55 8.37 8.21 3h6pB1 LEU 24 HA 0.03 0.00 0.51 -0.75 4.35 4.14 3h6pB1 LEU 24 HB2 -0.03 0.08 0.16 -0.04 1.64 1.80 3h6pB1 LEU 24 HB3 -0.03 0.08 0.15 -0.04 1.64 1.80 3h6pB1 LEU 24 HG 0.03 -0.03 -0.12 -0.04 1.64 1.47 3h6pB1 LEU 24 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 3h6pB1 LEU 24 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 3h6pB1 MET 25 H -0.05 0.64 -0.10 -0.55 8.47 8.41 3h6pB1 MET 25 HA -0.01 -0.00 0.55 -0.75 4.52 4.30 3h6pB1 MET 25 HB2 -0.04 0.01 0.14 -0.04 2.15 2.23 3h6pB1 MET 25 HB3 -0.05 0.13 0.22 -0.04 2.03 2.28 3h6pB1 MET 25 HG2 -0.02 -0.01 0.00 -0.04 2.63 2.56 3h6pB1 MET 25 HG3 -0.01 -0.01 -0.23 -0.04 2.56 2.26 3h6pB1 MET 25 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 3h6pB1 ARG 26 H -0.01 0.60 -0.08 -0.55 8.46 8.41 3h6pB1 ARG 26 HA -0.00 0.00 0.44 -0.75 4.34 4.03 3h6pB1 ARG 26 HB2 0.01 0.11 0.20 -0.04 1.90 2.18 3h6pB1 ARG 26 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 3h6pB1 ARG 26 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 3h6pB1 ARG 26 HG3 -0.01 0.13 0.10 -0.04 1.67 1.84 3h6pB1 ARG 26 HD2 -0.00 0.00 -0.06 -0.04 3.22 3.12 3h6pB1 ARG 26 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3h6pB1 HIS 27 H 0.10 0.63 -0.06 -0.55 8.41 8.53 3h6pB1 HIS 27 HA -0.01 -0.00 0.47 -0.75 4.63 4.33 3h6pB1 HIS 27 HB2 -0.02 0.01 0.14 -0.04 3.26 3.35 3h6pB1 HIS 27 HB3 -0.02 0.10 0.24 -0.04 3.20 3.47 3h6pB1 HIS 27 HD2 -0.02 0.03 -0.07 -0.04 6.97 6.87 3h6pB1 HIS 27 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 3h6pB1 THR 28 H 0.04 0.70 -0.11 -0.55 8.28 8.36 3h6pB1 THR 28 HA -0.15 -0.04 0.39 -0.75 4.39 3.83 3h6pB1 THR 28 HB -0.01 0.09 0.19 -0.04 4.32 4.55 3h6pB1 THR 28 HG23 -0.01 -0.03 0.00 -0.04 1.22 1.14 3h6pB1 ILE 29 H -0.04 0.58 -0.18 -0.55 8.25 8.06 3h6pB1 ILE 29 HA -0.04 -0.01 0.46 -0.75 4.18 3.84 3h6pB1 ILE 29 HB -0.02 0.15 0.20 -0.04 1.89 2.18 3h6pB1 ILE 29 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.42 3h6pB1 ILE 29 HG13 -0.02 0.18 0.11 -0.04 1.21 1.45 3h6pB1 ILE 29 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3h6pB1 ILE 29 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 3h6pB1 GLY 30 H -0.08 0.48 -0.10 -0.55 8.43 8.19 3h6pB1 GLY 30 HA2 -0.05 -0.01 0.46 -0.51 4.01 3.90 3h6pB1 GLY 30 HA3 -0.08 0.08 0.35 -0.51 4.01 3.86 3h6pB1 GLN 31 H -0.23 0.54 -0.08 -0.55 8.47 8.15 3h6pB1 GLN 31 HA -0.12 0.01 0.50 -0.75 4.36 4.00 3h6pB1 GLN 31 HB2 -0.23 0.08 0.18 -0.04 2.15 2.14 3h6pB1 GLN 31 HB3 -0.12 -0.05 0.01 -0.04 2.02 1.83 3h6pB1 GLN 31 HG2 -0.82 0.18 0.04 -0.04 2.40 1.76 3h6pB1 GLN 31 HG3 -0.30 -0.03 -0.00 -0.04 2.39 2.02 3h6pB1 GLN 31 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.84 3h6pB1 GLN 31 HE22 -0.18 0.04 -0.04 -0.04 7.69 7.46 3h6pB1 ALA 32 H -0.08 0.74 0.01 -0.55 8.40 8.52 3h6pB1 ALA 32 HA -0.04 -0.02 0.50 -0.75 4.34 4.03 3h6pB1 ALA 32 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 3h6pB1 GLU 33 H -0.04 0.58 -0.15 -0.55 8.60 8.44 3h6pB1 GLU 33 HA -0.02 0.00 0.49 -0.75 4.29 4.01 3h6pB1 GLU 33 HB2 -0.02 0.09 0.15 -0.04 2.09 2.27 3h6pB1 GLU 33 HB3 -0.03 0.12 0.18 -0.04 1.99 2.22 3h6pB1 GLU 33 HG2 -0.01 -0.05 -0.14 -0.04 2.34 2.10 3h6pB1 GLU 33 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 3h6pB1 GLN 34 H -0.04 0.56 -0.04 -0.55 8.47 8.41 3h6pB1 GLN 34 HA -0.02 -0.00 0.47 -0.75 4.36 4.06 3h6pB1 GLN 34 HB2 -0.04 0.10 0.21 -0.04 2.15 2.39 3h6pB1 GLN 34 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.94 3h6pB1 GLN 34 HG2 -0.03 0.22 0.15 -0.04 2.40 2.70 3h6pB1 GLN 34 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.34 3h6pB1 GLN 34 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 3h6pB1 GLN 34 HE22 -0.02 0.04 0.03 -0.04 7.69 7.69 3h6pB1 GLN 35 H -0.04 0.70 -0.04 -0.55 8.47 8.54 3h6pB1 GLN 35 HA -0.04 -0.01 0.49 -0.75 4.36 4.06 3h6pB1 GLN 35 HB2 -0.04 0.06 0.14 -0.04 2.15 2.28 3h6pB1 GLN 35 HB3 -0.03 0.12 0.17 -0.04 2.02 2.23 3h6pB1 GLN 35 HG2 -0.04 -0.05 0.05 -0.04 2.40 2.32 3h6pB1 GLN 35 HG3 -0.03 -0.01 0.00 -0.04 2.39 2.31 3h6pB1 GLN 35 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 3h6pB1 GLN 35 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 3h6pB1 ALA 36 H -0.02 0.60 -0.15 -0.55 8.40 8.28 3h6pB1 ALA 36 HA -0.01 -0.00 0.52 -0.75 4.34 4.10 3h6pB1 ALA 36 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 3h6pB1 MET 37 H -0.01 0.58 -0.06 -0.55 8.47 8.43 3h6pB1 MET 37 HA -0.00 0.01 0.54 -0.75 4.52 4.32 3h6pB1 MET 37 HB2 -0.01 0.12 0.20 -0.04 2.15 2.42 3h6pB1 MET 37 HB3 -0.00 -0.06 0.05 -0.04 2.03 1.97 3h6pB1 MET 37 HG2 -0.00 -0.06 0.06 -0.04 2.63 2.58 3h6pB1 MET 37 HG3 -0.01 0.22 0.13 -0.04 2.56 2.86 3h6pB1 MET 37 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 3h6pB1 SER 38 H -0.02 0.58 -0.08 -0.55 8.46 8.40 3h6pB1 SER 38 HA -0.00 0.00 0.54 -0.75 4.49 4.28 3h6pB1 SER 38 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 3h6pB1 SER 38 HB3 -0.03 0.14 0.22 -0.04 3.93 4.21 3h6pB1 ALA 39 H -0.04 0.55 -0.14 -0.55 8.40 8.22 3h6pB1 ALA 39 HA -0.15 0.00 0.43 -0.75 4.34 3.87 3h6pB1 ALA 39 HB3 -0.10 0.03 0.14 -0.04 1.41 1.44 3h6pB1 GLN 40 H -0.02 0.56 -0.14 -0.55 8.47 8.33 3h6pB1 GLN 40 HA 0.09 0.01 0.52 -0.75 4.36 4.22 3h6pB1 GLN 40 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 3h6pB1 GLN 40 HB3 0.02 0.15 0.22 -0.04 2.02 2.36 3h6pB1 GLN 40 HG2 0.02 0.00 -0.00 -0.04 2.40 2.38 3h6pB1 GLN 40 HG3 0.02 -0.01 -0.32 -0.04 2.39 2.05 3h6pB1 GLN 40 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 3h6pB1 GLN 40 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 3h6pB1 ALA 41 H 0.01 0.54 -0.08 -0.55 8.40 8.32 3h6pB1 ALA 41 HA 0.01 -0.00 0.48 -0.75 4.34 4.08 3h6pB1 ALA 41 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 3h6pB1 PHE 42 H 0.10 0.57 -0.18 -0.55 8.34 8.28 3h6pB1 PHE 42 HA -0.02 0.00 0.43 -0.75 4.62 4.28 3h6pB1 PHE 42 HB2 -0.07 0.01 0.12 -0.04 3.15 3.17 3h6pB1 PHE 42 HB3 -0.19 0.13 0.20 -0.04 3.06 3.15 3h6pB1 PHE 42 HD2 -0.09 0.04 -0.03 -0.04 7.28 7.16 3h6pB1 PHE 42 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.38 3h6pB1 PHE 42 HZ 0.04 -0.00 -0.01 -0.04 7.32 7.30 3h6pB1 HIS 43 H -0.02 0.64 -0.07 -0.55 8.41 8.42 3h6pB1 HIS 43 HA -0.19 -0.02 0.47 -0.75 4.63 4.14 3h6pB1 HIS 43 HB2 0.02 0.09 0.23 -0.04 3.26 3.57 3h6pB1 HIS 43 HB3 -0.01 -0.06 0.04 -0.04 3.20 3.13 3h6pB1 HIS 43 HD2 0.20 -0.06 0.00 -0.04 6.97 7.07 3h6pB1 HIS 43 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.72 3h6pB1 GLN 44 H 0.03 0.67 -0.10 -0.55 8.47 8.53 3h6pB1 GLN 44 HA -0.01 0.00 0.52 -0.75 4.36 4.12 3h6pB1 GLN 44 HB2 -0.01 0.11 0.18 -0.04 2.15 2.40 3h6pB1 GLN 44 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.94 3h6pB1 GLN 44 HG2 0.03 0.10 0.08 -0.04 2.40 2.57 3h6pB1 GLN 44 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 3h6pB1 GLN 44 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 3h6pB1 GLN 44 HE22 -0.00 0.01 0.00 -0.04 7.69 7.65 3h6pB1 GLY 45 H -0.08 0.58 -0.09 -0.55 8.43 8.29 3h6pB1 GLY 45 HA2 -0.05 -0.01 0.51 -0.51 4.01 3.96 3h6pB1 GLY 45 HA3 -0.09 0.09 0.35 -0.51 4.01 3.85 3h6pB1 GLU 46 H -0.33 0.66 -0.07 -0.55 8.60 8.32 3h6pB1 GLU 46 HA -0.18 -0.01 0.47 -0.75 4.29 3.81 3h6pB1 GLU 46 HB2 -0.85 0.05 0.13 -0.04 2.09 1.38 3h6pB1 GLU 46 HB3 -0.29 0.10 0.23 -0.04 1.99 1.99 3h6pB1 GLU 46 HG2 -0.07 -0.02 -0.16 -0.04 2.34 2.04 3h6pB1 GLU 46 HG3 -0.10 -0.04 0.03 -0.04 2.34 2.19 3h6pB1 SER 47 H -0.08 0.65 -0.04 -0.55 8.46 8.44 3h6pB1 SER 47 HA -0.01 0.00 0.50 -0.75 4.49 4.23 3h6pB1 SER 47 HB2 -0.03 0.01 0.15 -0.04 3.95 4.03 3h6pB1 SER 47 HB3 -0.03 0.13 0.21 -0.04 3.93 4.20 3h6pB1 ALA 48 H -0.03 0.53 -0.16 -0.55 8.40 8.20 3h6pB1 ALA 48 HA 0.04 0.00 0.50 -0.75 4.34 4.13 3h6pB1 ALA 48 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 3h6pB1 ALA 49 H -0.01 0.65 -0.04 -0.55 8.40 8.45 3h6pB1 ALA 49 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 3h6pB1 ALA 49 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3h6pB1 ALA 50 H 0.02 0.63 -0.12 -0.55 8.40 8.38 3h6pB1 ALA 50 HA 0.01 -0.00 0.46 -0.75 4.34 4.06 3h6pB1 ALA 50 HB3 0.02 0.02 0.13 -0.04 1.41 1.55 3h6pB1 PHE 51 H 0.16 0.58 -0.10 -0.55 8.34 8.43 3h6pB1 PHE 51 HA -0.00 -0.00 0.47 -0.75 4.62 4.33 3h6pB1 PHE 51 HB2 -0.03 0.05 0.15 -0.04 3.15 3.28 3h6pB1 PHE 51 HB3 -0.02 0.10 0.18 -0.04 3.06 3.28 3h6pB1 PHE 51 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.15 3h6pB1 PHE 51 HE2 -0.18 0.00 -0.02 -0.04 7.38 7.14 3h6pB1 PHE 51 HZ -0.37 0.01 -0.00 -0.04 7.32 6.91 3h6pB1 GLN 52 H 0.16 0.66 -0.05 -0.55 8.47 8.70 3h6pB1 GLN 52 HA 0.14 -0.02 0.42 -0.75 4.36 4.14 3h6pB1 GLN 52 HB2 0.12 0.09 0.15 -0.04 2.15 2.47 3h6pB1 GLN 52 HB3 0.06 0.10 0.15 -0.04 2.02 2.29 3h6pB1 GLN 52 HG2 0.09 -0.04 0.07 -0.04 2.40 2.47 3h6pB1 GLN 52 HG3 0.06 -0.01 0.01 -0.04 2.39 2.42 3h6pB1 GLN 52 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 3h6pB1 GLN 52 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3h6pB1 GLY 53 H 0.01 0.55 -0.19 -0.55 8.43 8.26 3h6pB1 GLY 53 HA2 -0.01 0.01 0.48 -0.51 4.01 3.98 3h6pB1 GLY 53 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 3h6pB1 ALA 54 H -0.08 0.58 -0.02 -0.55 8.40 8.34 3h6pB1 ALA 54 HA -0.03 0.00 0.48 -0.75 4.34 4.03 3h6pB1 ALA 54 HB3 -0.12 0.02 0.14 -0.04 1.41 1.40 3h6pB1 HIS 55 H -0.27 0.83 -0.05 -0.55 8.41 8.38 3h6pB1 HIS 55 HA -0.21 -0.02 0.50 -0.75 4.63 4.15 3h6pB1 HIS 55 HB2 -0.95 0.04 0.12 -0.04 3.26 2.43 3h6pB1 HIS 55 HB3 -0.22 0.09 0.15 -0.04 3.20 3.18 3h6pB1 HIS 55 HD2 -0.02 -0.06 0.09 -0.04 6.97 6.94 3h6pB1 HIS 55 HE1 0.09 -0.00 -0.01 -0.04 7.75 7.78 3h6pB1 ALA 56 H -0.05 0.65 -0.12 -0.55 8.40 8.33 3h6pB1 ALA 56 HA -0.13 -0.02 0.53 -0.75 4.34 3.97 3h6pB1 ALA 56 HB3 -0.05 0.04 0.16 -0.04 1.41 1.52 3h6pB1 ARG 57 H -0.01 0.51 -0.12 -0.55 8.46 8.29 3h6pB1 ARG 57 HA -0.02 0.00 0.48 -0.75 4.34 4.06 3h6pB1 ARG 57 HB2 0.02 0.13 0.21 -0.04 1.90 2.22 3h6pB1 ARG 57 HB3 0.01 -0.06 0.05 -0.04 1.80 1.75 3h6pB1 ARG 57 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 3h6pB1 ARG 57 HG3 -0.01 0.21 0.09 -0.04 1.67 1.93 3h6pB1 ARG 57 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 3h6pB1 ARG 57 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3h6pB1 PHE 58 H 0.14 0.62 -0.08 -0.55 8.34 8.47 3h6pB1 PHE 58 HA -0.02 -0.00 0.44 -0.75 4.62 4.29 3h6pB1 PHE 58 HB2 -0.02 0.04 0.13 -0.04 3.15 3.25 3h6pB1 PHE 58 HB3 0.04 0.13 0.20 -0.04 3.06 3.39 3h6pB1 PHE 58 HD2 0.04 0.03 -0.08 -0.04 7.28 7.23 3h6pB1 PHE 58 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 3h6pB1 PHE 58 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 3h6pB1 VAL 59 H 0.09 0.67 -0.04 -0.55 8.24 8.40 3h6pB1 VAL 59 HA -0.02 -0.01 0.51 -0.75 4.13 3.86 3h6pB1 VAL 59 HB -0.09 0.12 0.20 -0.04 2.12 2.30 3h6pB1 VAL 59 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.81 3h6pB1 VAL 59 HG23 -0.09 0.04 0.06 -0.04 0.95 0.92 3h6pB1 ALA 60 H -0.06 0.54 -0.16 -0.55 8.40 8.17 3h6pB1 ALA 60 HA -0.06 0.00 0.43 -0.75 4.34 3.96 3h6pB1 ALA 60 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 3h6pB1 ALA 61 H -0.12 0.54 -0.13 -0.55 8.40 8.15 3h6pB1 ALA 61 HA -0.09 0.01 0.45 -0.75 4.34 3.96 3h6pB1 ALA 61 HB3 -0.14 0.02 0.13 -0.04 1.41 1.38 3h6pB1 ALA 62 H -0.33 0.71 -0.03 -0.55 8.40 8.20 3h6pB1 ALA 62 HA -0.23 -0.01 0.53 -0.75 4.34 3.87 3h6pB1 ALA 62 HB3 -0.34 0.03 0.11 -0.04 1.41 1.17 3h6pB1 ALA 63 H -0.11 0.59 -0.15 -0.55 8.40 8.18 3h6pB1 ALA 63 HA -0.05 0.00 0.60 -0.75 4.34 4.14 3h6pB1 ALA 63 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 3h6pB1 LYS 64 H -0.07 0.54 -0.07 -0.55 8.42 8.27 3h6pB1 LYS 64 HA -0.04 -0.00 0.55 -0.75 4.32 4.07 3h6pB1 LYS 64 HB2 -0.05 0.10 0.19 -0.04 1.87 2.07 3h6pB1 LYS 64 HB3 -0.06 0.15 0.19 -0.04 1.79 2.03 3h6pB1 LYS 64 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.33 3h6pB1 LYS 64 HG3 -0.03 -0.06 0.06 -0.04 1.46 1.40 3h6pB1 LYS 64 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 3h6pB1 LYS 64 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 3h6pB1 LYS 64 HE2 -0.05 0.09 0.03 -0.04 2.99 3.01 3h6pB1 LYS 64 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 3h6pB1 VAL 65 H -0.08 0.62 -0.02 -0.55 8.24 8.21 3h6pB1 VAL 65 HA -0.04 0.01 0.55 -0.75 4.13 3.90 3h6pB1 VAL 65 HB -0.08 0.09 0.21 -0.04 2.12 2.30 3h6pB1 VAL 65 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 3h6pB1 VAL 65 HG23 -0.07 0.04 0.07 -0.04 0.95 0.95 3h6pB1 ASN 66 H -0.05 0.69 -0.03 -0.55 8.53 8.59 3h6pB1 ASN 66 HA -0.02 -0.01 0.48 -0.75 4.76 4.46 3h6pB1 ASN 66 HB2 -0.03 0.12 0.23 -0.04 2.88 3.15 3h6pB1 ASN 66 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 3h6pB1 ASN 66 HD21 -0.02 -0.07 0.01 -0.04 7.03 6.92 3h6pB1 ASN 66 HD22 -0.04 0.38 0.06 -0.04 7.74 8.10 3h6pB1 THR 67 H -0.03 0.66 -0.15 -0.55 8.28 8.21 3h6pB1 THR 67 HA -0.02 -0.02 0.48 -0.75 4.39 4.09 3h6pB1 THR 67 HB -0.02 0.12 0.22 -0.04 4.32 4.60 3h6pB1 THR 67 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 3h6pB1 LEU 68 H -0.02 0.63 -0.07 -0.55 8.37 8.36 3h6pB1 LEU 68 HA -0.01 -0.02 0.45 -0.75 4.35 4.02 3h6pB1 LEU 68 HB2 -0.02 0.12 0.21 -0.04 1.64 1.92 3h6pB1 LEU 68 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.58 3h6pB1 LEU 68 HG -0.02 0.11 0.11 -0.04 1.64 1.80 3h6pB1 LEU 68 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 3h6pB1 LEU 68 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3h6pB1 LEU 69 H -0.02 0.65 -0.07 -0.55 8.37 8.39 3h6pB1 LEU 69 HA -0.01 0.00 0.58 -0.75 4.35 4.17 3h6pB1 LEU 69 HB2 -0.01 0.11 0.19 -0.04 1.64 1.89 3h6pB1 LEU 69 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.54 3h6pB1 LEU 69 HG -0.02 0.11 0.05 -0.04 1.64 1.74 3h6pB1 LEU 69 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3h6pB1 LEU 69 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 3h6pB1 ASP 70 H -0.01 0.66 -0.08 -0.55 8.40 8.42 3h6pB1 ASP 70 HA -0.01 -0.01 0.53 -0.75 4.63 4.40 3h6pB1 ASP 70 HB2 -0.01 0.21 0.24 -0.04 2.71 3.10 3h6pB1 ASP 70 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 3h6pB1 ILE 71 H -0.01 0.59 -0.03 -0.55 8.25 8.25 3h6pB1 ILE 71 HA -0.01 0.01 0.52 -0.75 4.18 3.94 3h6pB1 ILE 71 HB -0.01 0.12 0.21 -0.04 1.89 2.17 3h6pB1 ILE 71 HG12 -0.01 -0.05 0.05 -0.04 1.49 1.44 3h6pB1 ILE 71 HG13 -0.01 0.08 0.10 -0.04 1.21 1.34 3h6pB1 ILE 71 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3h6pB1 ILE 71 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 3h6pB1 ALA 72 H -0.01 0.57 -0.12 -0.55 8.40 8.30 3h6pB1 ALA 72 HA -0.01 -0.01 0.42 -0.75 4.34 4.00 3h6pB1 ALA 72 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3h6pB1 GLN 73 H -0.00 0.64 -0.06 -0.55 8.47 8.50 3h6pB1 GLN 73 HA -0.00 0.02 0.55 -0.75 4.36 4.17 3h6pB1 GLN 73 HB2 -0.00 0.08 0.19 -0.04 2.15 2.38 3h6pB1 GLN 73 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 3h6pB1 GLN 73 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.35 3h6pB1 GLN 73 HG3 -0.00 0.26 0.11 -0.04 2.39 2.72 3h6pB1 GLN 73 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.90 3h6pB1 GLN 73 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 3h6pB1 ALA 74 H -0.00 0.64 -0.09 -0.55 8.40 8.40 3h6pB1 ALA 74 HA -0.00 -0.01 0.46 -0.75 4.34 4.03 3h6pB1 ALA 74 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.49 3h6pB1 ASN 75 H -0.00 0.55 -0.16 -0.55 8.53 8.37 3h6pB1 ASN 75 HA -0.00 -0.00 0.32 -0.75 4.76 4.32 3h6pB1 ASN 75 HB2 -0.00 0.07 0.18 -0.04 2.88 3.09 3h6pB1 ASN 75 HB3 -0.00 -0.06 -0.06 -0.04 2.79 2.63 3h6pB1 ASN 75 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.92 3h6pB1 ASN 75 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 3h6pB1 LEU 76 H -0.00 0.62 -0.04 -0.55 8.37 8.39 3h6pB1 LEU 76 HA -0.00 0.01 0.43 -0.75 4.35 4.04 3h6pB1 LEU 76 HB2 -0.00 0.12 0.06 -0.04 1.64 1.78 3h6pB1 LEU 76 HB3 -0.00 -0.14 -0.19 -0.04 1.64 1.27 3h6pB1 LEU 76 HG -0.00 0.05 0.08 -0.04 1.64 1.73 3h6pB1 LEU 76 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 3h6pB1 LEU 76 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 3h6pB1 GLY 77 H -0.00 0.57 -0.26 -0.55 8.43 8.19 3h6pB1 GLY 77 HA2 -0.00 0.09 0.33 -0.51 4.01 3.92 3h6pB1 GLY 77 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 3h6pB1 GLU 78 H -0.00 0.14 0.24 -0.55 8.60 8.44 3h6pB1 GLU 78 HA -0.00 0.07 0.46 -0.75 4.29 4.07 3h6pB1 GLU 78 HB2 -0.00 -0.02 0.16 -0.04 2.09 2.19 3h6pB1 GLU 78 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 3h6pB1 GLU 78 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 3h6pB1 GLU 78 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.38 3h6pB1 ALA 79 H -0.00 0.50 -0.10 -0.55 8.40 8.25 3h6pB1 ALA 79 HA -0.00 0.03 0.43 -0.75 4.34 4.05 3h6pB1 ALA 79 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 3h6pB1 ALA 80 H -0.00 0.38 -0.78 -0.55 8.40 7.46 3h6pB1 ALA 80 HA -0.00 0.07 0.32 -0.75 4.34 3.98 3h6pB1 ALA 80 HB3 -0.00 0.02 0.00 -0.04 1.41 1.40