============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 7 1.000 -13.081 -17.419 5.065 -99.200 -91.000 PHE 30 1.000 0.695 16.234 -11.736 -99.200 -91.000 TYR 56 0.840 7.897 -10.211 -14.933 -99.200 -91.000 TYR 104 0.840 -2.957 15.809 -6.662 -99.200 -91.000 TRP 106 1.040 -8.613 10.358 -8.415 -99.200 -91.000 TRP6 106 1.020 -10.101 9.597 -6.697 -99.200 -91.000 TYR 116 0.840 -12.850 -6.917 -13.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpwA9 ALA 22 HA 0.01 -0.09 0.22 -0.75 4.34 3.73 1hpwA9 ALA 22 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 1hpwA9 LEU 23 H 0.01 0.20 0.12 -0.55 8.37 8.15 1hpwA9 LEU 23 HA 0.01 -0.01 0.49 -0.75 4.35 4.09 1hpwA9 LEU 23 HB2 0.01 0.15 -0.34 -0.04 1.64 1.41 1hpwA9 LEU 23 HB3 0.01 -0.00 -0.06 -0.04 1.64 1.55 1hpwA9 LEU 23 HG 0.01 -0.04 0.13 -0.04 1.64 1.69 1hpwA9 LEU 23 HD13 0.00 -0.00 0.13 -0.04 0.93 1.02 1hpwA9 LEU 23 HD23 0.01 -0.00 0.00 -0.04 0.89 0.85 1hpwA9 GLU 24 H 0.02 0.10 0.13 -0.55 8.60 8.30 1hpwA9 GLU 24 HA 0.02 0.15 0.68 -0.75 4.29 4.40 1hpwA9 GLU 24 HB2 0.04 0.05 0.05 -0.04 2.09 2.18 1hpwA9 GLU 24 HB3 0.05 -0.14 0.12 -0.04 1.99 1.97 1hpwA9 GLU 24 HG2 0.02 0.04 -0.07 -0.04 2.34 2.29 1hpwA9 GLU 24 HG3 0.02 0.00 0.00 -0.04 2.34 2.33 1hpwA9 GLY 25 H 0.04 0.05 0.03 -0.55 8.43 8.01 1hpwA9 GLY 25 HA2 0.04 0.28 0.89 -0.51 4.01 4.70 1hpwA9 GLY 25 HA3 0.03 -0.02 0.36 -0.51 4.01 3.88 1hpwA9 THR 26 H 0.04 0.18 0.05 -0.55 8.28 8.00 1hpwA9 THR 26 HA 0.20 0.19 0.90 -0.75 4.39 4.93 1hpwA9 THR 26 HB 0.08 0.07 -0.02 -0.04 4.32 4.40 1hpwA9 THR 26 HG23 0.01 0.01 0.13 -0.04 1.22 1.33 1hpwA9 GLU 27 H 0.21 0.23 -0.17 -0.55 8.60 8.33 1hpwA9 GLU 27 HA -0.14 0.12 0.65 -0.75 4.29 4.16 1hpwA9 GLU 27 HB2 -0.00 0.05 -0.21 -0.04 2.09 1.88 1hpwA9 GLU 27 HB3 0.03 -0.03 0.12 -0.04 1.99 2.08 1hpwA9 GLU 27 HG2 -0.01 -0.04 -0.10 -0.04 2.34 2.16 1hpwA9 GLU 27 HG3 -0.06 0.03 0.05 -0.04 2.34 2.31 1hpwA9 PHE 28 H -0.60 0.29 0.10 -0.55 8.34 7.58 1hpwA9 PHE 28 HA 0.00 0.15 0.70 -0.75 4.62 4.72 1hpwA9 PHE 28 HB2 0.00 -0.11 0.07 -0.04 3.15 3.07 1hpwA9 PHE 28 HB3 0.00 0.16 -0.09 -0.04 3.06 3.09 1hpwA9 PHE 28 HD2 0.00 -0.17 -0.17 -0.04 7.28 6.91 1hpwA9 PHE 28 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 1hpwA9 PHE 28 HZ 0.00 0.06 0.01 -0.04 7.32 7.35 1hpwA9 ALA 29 H 0.11 0.27 0.10 -0.55 8.40 8.33 1hpwA9 ALA 29 HA 0.01 0.21 0.94 -0.75 4.34 4.74 1hpwA9 ALA 29 HB3 0.01 0.05 0.13 -0.04 1.41 1.55 1hpwA9 ARG 30 H 0.29 0.18 -0.23 -0.55 8.46 8.15 1hpwA9 ARG 30 HA 0.07 0.14 0.46 -0.75 4.34 4.26 1hpwA9 ARG 30 HB2 0.10 0.01 0.09 -0.04 1.90 2.06 1hpwA9 ARG 30 HB3 0.08 0.05 -0.02 -0.04 1.80 1.87 1hpwA9 ARG 30 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 1hpwA9 ARG 30 HG3 0.04 0.02 0.06 -0.04 1.67 1.75 1hpwA9 ARG 30 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 1hpwA9 ARG 30 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1hpwA9 ALA 31 H 0.18 0.11 -0.20 -0.55 8.40 7.95 1hpwA9 ALA 31 HA 0.07 0.13 0.41 -0.75 4.34 4.19 1hpwA9 ALA 31 HB3 0.09 0.04 0.06 -0.04 1.41 1.57 1hpwA9 GLN 32 H 0.05 0.11 -0.12 -0.55 8.47 7.96 1hpwA9 GLN 32 HA 0.03 0.08 0.40 -0.75 4.36 4.11 1hpwA9 GLN 32 HB2 0.02 0.03 0.14 -0.04 2.15 2.29 1hpwA9 GLN 32 HB3 0.03 0.07 -0.01 -0.04 2.02 2.07 1hpwA9 GLN 32 HG2 0.01 0.01 0.11 -0.04 2.40 2.49 1hpwA9 GLN 32 HG3 0.02 0.02 0.09 -0.04 2.39 2.48 1hpwA9 GLN 32 HE21 -0.00 -0.07 0.09 -0.04 6.97 6.95 1hpwA9 GLN 32 HE22 -0.02 0.05 0.06 -0.04 7.69 7.74 1hpwA9 LEU 33 H 0.04 0.24 -0.45 -0.55 8.37 7.66 1hpwA9 LEU 33 HA 0.03 0.06 0.43 -0.75 4.35 4.11 1hpwA9 LEU 33 HB2 0.04 0.16 0.18 -0.04 1.64 1.98 1hpwA9 LEU 33 HB3 0.04 0.08 0.09 -0.04 1.64 1.81 1hpwA9 LEU 33 HG 0.03 -0.01 0.01 -0.04 1.64 1.63 1hpwA9 LEU 33 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1hpwA9 LEU 33 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 1hpwA9 SER 34 H 0.03 0.54 -0.16 -0.55 8.46 8.33 1hpwA9 SER 34 HA 0.01 0.02 0.45 -0.75 4.49 4.21 1hpwA9 SER 34 HB2 0.02 0.19 0.27 -0.04 3.95 4.39 1hpwA9 SER 34 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 1hpwA9 GLU 35 H 0.02 0.48 -0.05 -0.55 8.60 8.49 1hpwA9 GLU 35 HA -0.00 0.01 0.34 -0.75 4.29 3.88 1hpwA9 GLU 35 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1hpwA9 GLU 35 HB3 0.01 0.08 -0.02 -0.04 1.99 2.03 1hpwA9 GLU 35 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1hpwA9 GLU 35 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1hpwA9 ALA 36 H 0.02 0.31 -0.65 -0.55 8.40 7.53 1hpwA9 ALA 36 HA 0.01 0.02 0.38 -0.75 4.34 4.00 1hpwA9 ALA 36 HB3 0.03 0.06 0.14 -0.04 1.41 1.60 1hpwA9 MET 37 H 0.01 0.48 0.03 -0.55 8.47 8.43 1hpwA9 MET 37 HA -0.00 0.05 0.56 -0.75 4.52 4.38 1hpwA9 MET 37 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 1hpwA9 MET 37 HB3 0.01 -0.03 0.07 -0.04 2.03 2.04 1hpwA9 MET 37 HG2 0.02 0.18 0.16 -0.04 2.63 2.95 1hpwA9 MET 37 HG3 0.01 -0.01 0.05 -0.04 2.56 2.57 1hpwA9 MET 37 HE3 0.02 0.00 0.00 -0.04 2.10 2.08 1hpwA9 THR 38 H -0.01 0.79 0.04 -0.55 8.28 8.56 1hpwA9 THR 38 HA -0.02 0.00 0.36 -0.75 4.39 3.98 1hpwA9 THR 38 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 1hpwA9 THR 38 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1hpwA9 LEU 39 H -0.02 0.54 -0.44 -0.55 8.37 7.89 1hpwA9 LEU 39 HA -0.05 0.03 0.48 -0.75 4.35 4.06 1hpwA9 LEU 39 HB2 -0.03 0.02 0.12 -0.04 1.64 1.70 1hpwA9 LEU 39 HB3 -0.04 0.10 0.16 -0.04 1.64 1.82 1hpwA9 LEU 39 HG -0.07 -0.04 -0.20 -0.04 1.64 1.29 1hpwA9 LEU 39 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1hpwA9 LEU 39 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1hpwA9 ALA 40 H -0.04 0.43 -0.15 -0.55 8.40 8.10 1hpwA9 ALA 40 HA -0.07 0.04 0.43 -0.75 4.34 3.98 1hpwA9 ALA 40 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 1hpwA9 SER 41 H -0.05 0.72 0.07 -0.55 8.46 8.65 1hpwA9 SER 41 HA -0.15 0.01 0.41 -0.75 4.49 4.00 1hpwA9 SER 41 HB2 -0.04 0.18 0.10 -0.04 3.95 4.15 1hpwA9 SER 41 HB3 -0.06 -0.03 -0.03 -0.04 3.93 3.77 1hpwA9 GLY 42 H -0.09 0.31 -0.64 -0.55 8.43 7.46 1hpwA9 GLY 42 HA2 -0.10 -0.02 0.41 -0.51 4.01 3.79 1hpwA9 GLY 42 HA3 -0.08 0.17 0.31 -0.51 4.01 3.90 1hpwA9 LEU 43 H -0.14 0.50 -0.33 -0.55 8.37 7.86 1hpwA9 LEU 43 HA -0.13 0.01 0.47 -0.75 4.35 3.94 1hpwA9 LEU 43 HB2 -0.12 0.25 0.24 -0.04 1.64 1.96 1hpwA9 LEU 43 HB3 -0.14 -0.06 -0.04 -0.04 1.64 1.35 1hpwA9 LEU 43 HG -0.09 -0.02 -0.02 -0.04 1.64 1.47 1hpwA9 LEU 43 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1hpwA9 LEU 43 HD23 -0.08 0.07 -0.02 -0.04 0.89 0.82 1hpwA9 LYS 44 H -0.33 0.37 -0.26 -0.55 8.42 7.66 1hpwA9 LYS 44 HA -0.83 0.03 0.43 -0.75 4.32 3.20 1hpwA9 LYS 44 HB2 -0.83 0.08 0.15 -0.04 1.87 1.23 1hpwA9 LYS 44 HB3 -2.73 -0.02 0.03 -0.04 1.79 -0.98 1hpwA9 LYS 44 HG2 -0.45 -0.05 0.01 -0.04 1.46 0.93 1hpwA9 LYS 44 HG3 -0.35 0.23 0.13 -0.04 1.46 1.43 1hpwA9 LYS 44 HD2 -0.50 -0.00 0.01 -0.04 1.69 1.16 1hpwA9 LYS 44 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1hpwA9 LYS 44 HE2 -0.07 0.04 -0.28 -0.04 2.99 2.63 1hpwA9 LYS 44 HE3 -0.05 -0.05 -0.06 -0.04 2.99 2.80 1hpwA9 THR 45 H -0.35 0.56 -0.01 -0.55 8.28 7.92 1hpwA9 THR 45 HA -0.19 0.04 0.41 -0.75 4.39 3.90 1hpwA9 THR 45 HB -0.12 0.01 0.09 -0.04 4.32 4.26 1hpwA9 THR 45 HG23 -0.12 -0.00 0.03 -0.04 1.22 1.09 1hpwA9 LYS 46 H -0.20 0.36 -0.52 -0.55 8.42 7.51 1hpwA9 LYS 46 HA -0.09 0.02 0.39 -0.75 4.32 3.89 1hpwA9 LYS 46 HB2 -0.13 0.07 0.28 -0.04 1.87 2.05 1hpwA9 LYS 46 HB3 -0.09 -0.08 -0.05 -0.04 1.79 1.53 1hpwA9 LYS 46 HG2 -0.09 -0.04 0.05 -0.04 1.46 1.35 1hpwA9 LYS 46 HG3 -0.08 -0.03 -0.08 -0.04 1.46 1.23 1hpwA9 LYS 46 HD2 -0.06 -0.05 -0.05 -0.04 1.69 1.49 1hpwA9 LYS 46 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 1hpwA9 LYS 46 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 1hpwA9 LYS 46 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 1hpwA9 VAL 47 H -0.17 0.64 -0.10 -0.55 8.24 8.06 1hpwA9 VAL 47 HA -0.05 -0.03 0.35 -0.75 4.13 3.65 1hpwA9 VAL 47 HB -0.08 0.04 0.08 -0.04 2.12 2.12 1hpwA9 VAL 47 HG13 -0.18 0.06 0.06 -0.04 0.97 0.86 1hpwA9 VAL 47 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 1hpwA9 SER 48 H -0.16 0.36 -0.58 -0.55 8.46 7.54 1hpwA9 SER 48 HA -0.13 -0.02 0.39 -0.75 4.49 3.98 1hpwA9 SER 48 HB2 -0.06 0.11 0.11 -0.04 3.95 4.07 1hpwA9 SER 48 HB3 -0.12 0.17 0.07 -0.04 3.93 4.01 1hpwA9 ASP 49 H -0.10 0.50 -0.29 -0.55 8.40 7.97 1hpwA9 ASP 49 HA -0.10 0.05 0.54 -0.75 4.63 4.36 1hpwA9 ASP 49 HB2 -0.07 0.23 0.19 -0.04 2.71 3.02 1hpwA9 ASP 49 HB3 -0.06 -0.09 0.04 -0.04 2.70 2.55 1hpwA9 ILE 50 H -0.04 0.45 -0.14 -0.55 8.25 7.97 1hpwA9 ILE 50 HA -0.01 -0.01 0.39 -0.75 4.18 3.80 1hpwA9 ILE 50 HB 0.03 0.18 0.13 -0.04 1.89 2.19 1hpwA9 ILE 50 HG12 -0.02 -0.06 -0.05 -0.04 1.49 1.32 1hpwA9 ILE 50 HG13 -0.04 0.30 -0.03 -0.04 1.21 1.40 1hpwA9 ILE 50 HG23 0.03 -0.03 -0.03 -0.04 0.93 0.86 1hpwA9 ILE 50 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1hpwA9 PHE 51 H 0.08 0.38 -0.38 -0.55 8.34 7.87 1hpwA9 PHE 51 HA -0.00 0.21 0.73 -0.75 4.62 4.81 1hpwA9 PHE 51 HB2 0.02 -0.05 0.06 -0.04 3.15 3.13 1hpwA9 PHE 51 HB3 -0.06 0.15 0.07 -0.04 3.06 3.18 1hpwA9 PHE 51 HD2 0.16 0.19 -0.08 -0.04 7.28 7.51 1hpwA9 PHE 51 HE2 0.13 -0.03 -0.21 -0.04 7.38 7.23 1hpwA9 PHE 51 HZ 0.07 -0.34 -0.06 -0.04 7.32 6.95 1hpwA9 SER 52 H -0.09 0.23 -0.19 -0.55 8.46 7.87 1hpwA9 SER 52 HA -0.24 0.07 0.54 -0.75 4.49 4.10 1hpwA9 SER 52 HB2 -0.12 -0.04 0.19 -0.04 3.95 3.94 1hpwA9 SER 52 HB3 -0.09 -0.02 0.08 -0.04 3.93 3.86 1hpwA9 GLN 53 H -0.09 0.64 -0.11 -0.55 8.47 8.36 1hpwA9 GLN 53 HA -0.06 0.00 0.40 -0.75 4.36 3.95 1hpwA9 GLN 53 HB2 -0.04 -0.06 0.03 -0.04 2.15 2.04 1hpwA9 GLN 53 HB3 -0.04 -0.08 0.14 -0.04 2.02 2.00 1hpwA9 GLN 53 HG2 -0.03 0.04 0.18 -0.04 2.40 2.55 1hpwA9 GLN 53 HG3 -0.05 -0.07 -0.04 -0.04 2.39 2.20 1hpwA9 GLN 53 HE21 -0.01 -0.03 0.11 -0.04 6.97 7.01 1hpwA9 GLN 53 HE22 -0.00 -0.15 0.03 -0.04 7.69 7.52 1hpwA9 ASP 54 H -0.07 0.10 -0.06 -0.55 8.40 7.82 1hpwA9 ASP 54 HA -0.06 0.30 0.67 -0.75 4.63 4.78 1hpwA9 ASP 54 HB2 -0.03 -0.05 0.01 -0.04 2.71 2.60 1hpwA9 ASP 54 HB3 -0.03 -0.02 -0.09 -0.04 2.70 2.52 1hpwA9 GLY 55 H -0.23 0.07 -0.23 -0.55 8.43 7.50 1hpwA9 GLY 55 HA2 -0.68 0.21 0.37 -0.51 4.01 3.40 1hpwA9 GLY 55 HA3 -0.24 0.14 0.69 -0.51 4.01 4.09 1hpwA9 SER 56 H -0.10 0.08 -0.05 -0.55 8.46 7.84 1hpwA9 SER 56 HA 0.36 -0.02 0.28 -0.75 4.49 4.35 1hpwA9 SER 56 HB2 0.04 0.13 -0.37 -0.04 3.95 3.71 1hpwA9 SER 56 HB3 0.04 -0.01 -0.19 -0.04 3.93 3.73 1hpwA9 CYS 57 H 0.11 0.22 -0.07 -0.55 8.50 8.21 1hpwA9 CYS 57 HA 0.11 0.22 0.81 -0.75 4.58 4.97 1hpwA9 CYS 57 HB2 0.06 0.22 -0.45 -0.04 2.97 2.75 1hpwA9 CYS 57 HB3 0.05 0.04 -0.71 -0.04 2.97 2.31 1hpwA9 PRO 58 HA 0.02 0.17 0.43 -0.51 4.44 4.55 1hpwA9 PRO 58 HB2 0.01 -0.10 -0.00 -0.04 2.28 2.14 1hpwA9 PRO 58 HB3 0.01 0.08 -0.02 -0.04 2.02 2.04 1hpwA9 PRO 58 HG2 0.01 -0.02 -0.08 -0.04 2.03 1.90 1hpwA9 PRO 58 HG3 0.00 0.03 -0.08 -0.04 2.03 1.94 1hpwA9 PRO 58 HD2 0.05 0.11 0.05 -0.04 3.68 3.85 1hpwA9 PRO 58 HD3 0.06 0.13 -0.60 -0.04 3.65 3.19 1hpwA9 ALA 59 H 0.01 0.13 -0.01 -0.55 8.40 7.98 1hpwA9 ALA 59 HA 0.01 0.30 0.82 -0.75 4.34 4.72 1hpwA9 ALA 59 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1hpwA9 ASN 60 H 0.00 0.14 -0.01 -0.55 8.53 8.11 1hpwA9 ASN 60 HA -0.00 -0.01 0.42 -0.75 4.76 4.42 1hpwA9 ASN 60 HB2 -0.01 -0.01 0.27 -0.04 2.88 3.09 1hpwA9 ASN 60 HB3 -0.01 0.01 0.04 -0.04 2.79 2.79 1hpwA9 ASN 60 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 1hpwA9 ASN 60 HD22 -0.00 0.07 -0.06 -0.04 7.74 7.70 1hpwA9 THR 61 H -0.00 0.11 0.42 -0.55 8.28 8.26 1hpwA9 THR 61 HA 0.00 0.19 0.87 -0.75 4.39 4.70 1hpwA9 THR 61 HB 0.00 0.05 0.04 -0.04 4.32 4.37 1hpwA9 THR 61 HG23 0.00 0.03 0.11 -0.04 1.22 1.32 1hpwA9 ALA 62 H -0.00 0.06 0.23 -0.55 8.40 8.14 1hpwA9 ALA 62 HA -0.01 0.15 0.56 -0.75 4.34 4.29 1hpwA9 ALA 62 HB3 -0.00 0.03 -0.12 -0.04 1.41 1.27 1hpwA9 ALA 63 H -0.01 0.18 0.09 -0.55 8.40 8.12 1hpwA9 ALA 63 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1hpwA9 ALA 63 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1hpwA9 THR 64 H -0.01 0.16 0.39 -0.55 8.28 8.26 1hpwA9 THR 64 HA -0.01 0.23 0.84 -0.75 4.39 4.71 1hpwA9 THR 64 HB -0.00 0.07 0.01 -0.04 4.32 4.36 1hpwA9 THR 64 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.21 1hpwA9 ALA 65 H -0.01 0.14 0.16 -0.55 8.40 8.15 1hpwA9 ALA 65 HA -0.01 0.18 0.42 -0.75 4.34 4.17 1hpwA9 ALA 65 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1hpwA9 GLY 66 H -0.01 -0.07 -0.20 -0.55 8.43 7.61 1hpwA9 GLY 66 HA2 -0.01 0.11 0.33 -0.51 4.01 3.93 1hpwA9 GLY 66 HA3 -0.01 -0.08 0.23 -0.51 4.01 3.64 1hpwA9 ILE 67 H -0.01 0.02 -0.52 -0.55 8.25 7.20 1hpwA9 ILE 67 HA -0.02 -0.03 0.31 -0.75 4.18 3.68 1hpwA9 ILE 67 HB -0.02 0.23 -0.09 -0.04 1.89 1.98 1hpwA9 ILE 67 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.33 1hpwA9 ILE 67 HG13 -0.01 -0.08 0.01 -0.04 1.21 1.08 1hpwA9 ILE 67 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 1hpwA9 ILE 67 HD13 -0.01 -0.05 -0.05 -0.04 0.88 0.73 1hpwA9 GLU 68 H -0.03 -0.14 0.07 -0.55 8.60 7.97 1hpwA9 GLU 68 HA -0.02 0.29 0.90 -0.75 4.29 4.70 1hpwA9 GLU 68 HB2 -0.04 -0.13 0.15 -0.04 2.09 2.03 1hpwA9 GLU 68 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 1hpwA9 GLU 68 HG2 -0.03 0.12 -0.24 -0.04 2.34 2.16 1hpwA9 GLU 68 HG3 -0.04 0.23 0.08 -0.04 2.34 2.57 1hpwA9 LYS 69 H -0.03 -0.08 0.13 -0.55 8.42 7.89 1hpwA9 LYS 69 HA -0.02 0.24 0.87 -0.75 4.32 4.65 1hpwA9 LYS 69 HB2 -0.03 -0.07 0.21 -0.04 1.87 1.93 1hpwA9 LYS 69 HB3 -0.03 0.04 0.02 -0.04 1.79 1.78 1hpwA9 LYS 69 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 1hpwA9 LYS 69 HG3 -0.03 -0.02 -0.18 -0.04 1.46 1.19 1hpwA9 LYS 69 HD2 -0.03 0.04 -0.03 -0.04 1.69 1.62 1hpwA9 LYS 69 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 1hpwA9 LYS 69 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1hpwA9 LYS 69 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 1hpwA9 ASP 70 H -0.03 0.20 0.20 -0.55 8.40 8.22 1hpwA9 ASP 70 HA -0.02 0.03 0.32 -0.75 4.63 4.20 1hpwA9 ASP 70 HB2 -0.02 0.17 -0.37 -0.04 2.71 2.44 1hpwA9 ASP 70 HB3 -0.03 0.12 -0.11 -0.04 2.70 2.65 1hpwA9 THR 71 H -0.03 0.12 0.08 -0.55 8.28 7.91 1hpwA9 THR 71 HA -0.02 0.09 0.56 -0.75 4.39 4.26 1hpwA9 THR 71 HB -0.03 0.10 -0.02 -0.04 4.32 4.33 1hpwA9 THR 71 HG23 -0.02 0.00 0.13 -0.04 1.22 1.29 1hpwA9 ASP 72 H -0.03 0.14 0.22 -0.55 8.40 8.19 1hpwA9 ASP 72 HA -0.04 0.19 0.71 -0.75 4.63 4.74 1hpwA9 ASP 72 HB2 -0.03 0.27 0.08 -0.04 2.71 2.99 1hpwA9 ASP 72 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.61 1hpwA9 ILE 73 H -0.03 -0.01 0.12 -0.55 8.25 7.78 1hpwA9 ILE 73 HA -0.04 0.16 0.66 -0.75 4.18 4.21 1hpwA9 ILE 73 HB -0.05 -0.04 0.20 -0.04 1.89 1.96 1hpwA9 ILE 73 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 1hpwA9 ILE 73 HG13 -0.02 0.19 0.19 -0.04 1.21 1.52 1hpwA9 ILE 73 HG23 -0.07 -0.00 -0.04 -0.04 0.93 0.78 1hpwA9 ILE 73 HD13 -0.02 0.01 0.04 -0.04 0.88 0.88 1hpwA9 ASN 74 H -0.05 0.44 0.50 -0.55 8.53 8.87 1hpwA9 ASN 74 HA -0.08 0.11 0.74 -0.75 4.76 4.78 1hpwA9 ASN 74 HB2 -0.05 -0.19 0.13 -0.04 2.88 2.72 1hpwA9 ASN 74 HB3 -0.05 0.07 -0.19 -0.04 2.79 2.58 1hpwA9 ASN 74 HD21 -0.04 -0.03 -0.10 -0.04 7.03 6.82 1hpwA9 ASN 74 HD22 -0.04 -0.07 0.03 -0.04 7.74 7.61 1hpwA9 GLY 75 H -0.06 0.16 0.14 -0.55 8.43 8.13 1hpwA9 GLY 75 HA2 -0.03 0.08 0.31 -0.51 4.01 3.86 1hpwA9 GLY 75 HA3 -0.03 0.17 0.63 -0.51 4.01 4.28 1hpwA9 LYS 76 H -0.10 0.07 -0.08 -0.55 8.42 7.76 1hpwA9 LYS 76 HA -0.15 0.05 0.34 -0.75 4.32 3.81 1hpwA9 LYS 76 HB2 -0.00 0.06 -0.42 -0.04 1.87 1.47 1hpwA9 LYS 76 HB3 0.06 0.05 0.06 -0.04 1.79 1.93 1hpwA9 LYS 76 HG2 0.03 0.03 -0.03 -0.04 1.46 1.44 1hpwA9 LYS 76 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 1hpwA9 LYS 76 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1hpwA9 LYS 76 HD3 -0.03 -0.13 -0.06 -0.04 1.68 1.42 1hpwA9 LYS 76 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1hpwA9 LYS 76 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1hpwA9 TYR 77 H 0.03 0.75 0.05 -0.55 8.29 8.56 1hpwA9 TYR 77 HA -0.01 0.07 0.26 -0.75 4.56 4.14 1hpwA9 TYR 77 HB2 -0.00 -0.03 -0.18 -0.04 3.06 2.81 1hpwA9 TYR 77 HB3 -0.00 -0.05 0.16 -0.04 2.98 3.04 1hpwA9 TYR 77 HD2 -0.00 -0.09 -0.09 -0.04 7.15 6.93 1hpwA9 TYR 77 HE2 -0.00 -0.04 -0.00 -0.04 6.85 6.76 1hpwA9 VAL 78 H 0.02 0.20 -0.05 -0.55 8.24 7.86 1hpwA9 VAL 78 HA 0.05 0.21 0.89 -0.75 4.13 4.53 1hpwA9 VAL 78 HB 0.04 -0.08 -0.04 -0.04 2.12 2.00 1hpwA9 VAL 78 HG13 0.01 0.04 0.09 -0.04 0.97 1.06 1hpwA9 VAL 78 HG23 0.02 -0.09 0.16 -0.04 0.95 0.99 1hpwA9 ALA 79 H 0.01 0.04 -0.11 -0.55 8.40 7.79 1hpwA9 ALA 79 HA -0.01 0.29 0.74 -0.75 4.34 4.61 1hpwA9 ALA 79 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 1hpwA9 LYS 80 H 0.01 0.81 0.25 -0.55 8.42 8.94 1hpwA9 LYS 80 HA -0.01 0.11 0.91 -0.75 4.32 4.58 1hpwA9 LYS 80 HB2 0.04 -0.02 0.02 -0.04 1.87 1.86 1hpwA9 LYS 80 HB3 0.02 0.00 0.15 -0.04 1.79 1.92 1hpwA9 LYS 80 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 1hpwA9 LYS 80 HG3 0.04 0.01 -0.04 -0.04 1.46 1.43 1hpwA9 LYS 80 HD2 0.05 0.00 -0.04 -0.04 1.69 1.66 1hpwA9 LYS 80 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.60 1hpwA9 LYS 80 HE2 0.02 0.00 -0.07 -0.04 2.99 2.89 1hpwA9 LYS 80 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 1hpwA9 VAL 81 H -0.02 0.21 0.03 -0.55 8.24 7.91 1hpwA9 VAL 81 HA -0.01 0.50 1.11 -0.75 4.13 4.97 1hpwA9 VAL 81 HB -0.03 -0.08 -0.06 -0.04 2.12 1.91 1hpwA9 VAL 81 HG13 -0.02 0.01 -0.27 -0.04 0.97 0.65 1hpwA9 VAL 81 HG23 -0.03 0.00 -0.30 -0.04 0.95 0.58 1hpwA9 THR 82 H -0.01 0.53 0.25 -0.55 8.28 8.51 1hpwA9 THR 82 HA -0.01 0.06 0.96 -0.75 4.39 4.65 1hpwA9 THR 82 HB 0.00 0.05 0.05 -0.04 4.32 4.39 1hpwA9 THR 82 HG23 0.00 0.08 0.12 -0.04 1.22 1.38 1hpwA9 THR 83 H 0.00 0.00 0.20 -0.55 8.28 7.94 1hpwA9 THR 83 HA 0.02 0.09 0.68 -0.75 4.39 4.42 1hpwA9 THR 83 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 1hpwA9 THR 83 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1hpwA9 GLY 84 H 0.03 0.13 0.08 -0.55 8.43 8.12 1hpwA9 GLY 84 HA2 0.02 0.20 0.44 -0.51 4.01 4.17 1hpwA9 GLY 84 HA3 0.02 0.11 0.38 -0.51 4.01 4.01 1hpwA9 GLY 85 H 0.02 0.23 0.24 -0.55 8.43 8.37 1hpwA9 GLY 85 HA2 0.01 0.07 0.41 -0.51 4.01 4.00 1hpwA9 GLY 85 HA3 0.02 0.07 1.13 -0.51 4.01 4.72 1hpwA9 THR 86 H 0.02 0.36 0.10 -0.55 8.28 8.20 1hpwA9 THR 86 HA 0.04 0.11 0.73 -0.75 4.39 4.52 1hpwA9 THR 86 HB 0.02 0.00 0.18 -0.04 4.32 4.48 1hpwA9 THR 86 HG23 0.02 0.01 -0.02 -0.04 1.22 1.20 1hpwA9 ALA 87 H 0.09 0.04 0.02 -0.55 8.40 8.00 1hpwA9 ALA 87 HA 0.05 0.34 0.78 -0.75 4.34 4.75 1hpwA9 ALA 87 HB3 0.07 -0.00 -0.25 -0.04 1.41 1.19 1hpwA9 ALA 88 H 0.20 0.04 -0.19 -0.55 8.40 7.90 1hpwA9 ALA 88 HA 0.17 0.25 0.47 -0.75 4.34 4.49 1hpwA9 ALA 88 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 1hpwA9 ALA 89 H 0.25 0.38 0.17 -0.55 8.40 8.65 1hpwA9 ALA 89 HA 0.17 0.04 0.35 -0.75 4.34 4.15 1hpwA9 ALA 89 HB3 0.07 0.05 0.06 -0.04 1.41 1.55 1hpwA9 SER 90 H 0.38 -0.07 -0.49 -0.55 8.46 7.73 1hpwA9 SER 90 HA 0.04 -0.01 0.30 -0.75 4.49 4.07 1hpwA9 SER 90 HB2 -0.01 0.02 0.09 -0.04 3.95 4.02 1hpwA9 SER 90 HB3 0.04 0.22 -0.11 -0.04 3.93 4.03 1hpwA9 GLY 91 H -0.12 0.05 -0.09 -0.55 8.43 7.72 1hpwA9 GLY 91 HA2 -2.26 -0.12 0.26 -0.51 4.01 1.39 1hpwA9 GLY 91 HA3 -0.84 0.23 0.29 -0.51 4.01 3.18 1hpwA9 GLY 92 H -0.45 -0.04 0.01 -0.55 8.43 7.41 1hpwA9 GLY 92 HA2 -0.11 0.31 0.52 -0.51 4.01 4.21 1hpwA9 GLY 92 HA3 -0.09 0.10 0.34 -0.51 4.01 3.85 1hpwA9 CYS 93 H -0.15 0.08 0.11 -0.55 8.50 7.99 1hpwA9 CYS 93 HA 0.01 0.10 1.00 -0.75 4.58 4.93 1hpwA9 CYS 93 HB2 0.05 -0.08 0.09 -0.04 2.97 2.99 1hpwA9 CYS 93 HB3 0.06 0.17 0.07 -0.04 2.97 3.23 1hpwA9 THR 94 H 0.01 0.29 0.17 -0.55 8.28 8.20 1hpwA9 THR 94 HA 0.01 0.24 1.06 -0.75 4.39 4.94 1hpwA9 THR 94 HB 0.01 0.06 0.05 -0.04 4.32 4.39 1hpwA9 THR 94 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1hpwA9 ILE 95 H 0.01 0.25 0.08 -0.55 8.25 8.04 1hpwA9 ILE 95 HA 0.01 0.19 0.84 -0.75 4.18 4.46 1hpwA9 ILE 95 HB -0.00 -0.06 -0.00 -0.04 1.89 1.79 1hpwA9 ILE 95 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.34 1hpwA9 ILE 95 HG13 0.02 -0.11 -0.08 -0.04 1.21 1.01 1hpwA9 ILE 95 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.63 1hpwA9 ILE 95 HD13 0.02 -0.02 -0.23 -0.04 0.88 0.62 1hpwA9 VAL 96 H 0.00 0.42 0.25 -0.55 8.24 8.36 1hpwA9 VAL 96 HA -0.00 0.09 1.05 -0.75 4.13 4.52 1hpwA9 VAL 96 HB 0.00 -0.03 0.15 -0.04 2.12 2.20 1hpwA9 VAL 96 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.82 1hpwA9 VAL 96 HG23 0.01 0.03 -0.13 -0.04 0.95 0.81 1hpwA9 ALA 97 H -0.01 0.62 0.28 -0.55 8.40 8.73 1hpwA9 ALA 97 HA -0.02 0.17 0.95 -0.75 4.34 4.69 1hpwA9 ALA 97 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.37 1hpwA9 THR 98 H -0.01 0.22 0.11 -0.55 8.28 8.05 1hpwA9 THR 98 HA -0.00 0.10 1.04 -0.75 4.39 4.77 1hpwA9 THR 98 HB 0.01 -0.13 0.12 -0.04 4.32 4.29 1hpwA9 THR 98 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 1hpwA9 MET 99 H 0.00 0.94 0.36 -0.55 8.47 9.23 1hpwA9 MET 99 HA 0.00 0.26 0.83 -0.75 4.52 4.86 1hpwA9 MET 99 HB2 0.01 -0.15 0.22 -0.04 2.15 2.19 1hpwA9 MET 99 HB3 0.01 0.14 0.10 -0.04 2.03 2.24 1hpwA9 MET 99 HG2 -0.03 -0.11 -0.27 -0.04 2.63 2.19 1hpwA9 MET 99 HG3 -0.04 -0.07 -0.11 -0.04 2.56 2.30 1hpwA9 MET 99 HE3 -0.05 -0.03 -0.10 -0.04 2.10 1.87 1hpwA9 LYS 100 H 0.03 0.04 -0.08 -0.55 8.42 7.86 1hpwA9 LYS 100 HA 0.03 0.18 0.87 -0.75 4.32 4.65 1hpwA9 LYS 100 HB2 0.09 0.05 -0.09 -0.04 1.87 1.89 1hpwA9 LYS 100 HB3 0.05 -0.07 0.18 -0.04 1.79 1.91 1hpwA9 LYS 100 HG2 0.03 0.07 -0.23 -0.04 1.46 1.29 1hpwA9 LYS 100 HG3 0.05 -0.08 -0.26 -0.04 1.46 1.13 1hpwA9 LYS 100 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.64 1hpwA9 LYS 100 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 1hpwA9 LYS 100 HE2 0.01 0.03 -0.05 -0.04 2.99 2.95 1hpwA9 LYS 100 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.87 1hpwA9 ALA 101 H 0.02 0.09 0.14 -0.55 8.40 8.11 1hpwA9 ALA 101 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 1hpwA9 ALA 101 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 1hpwA9 SER 102 H 0.03 0.45 0.41 -0.55 8.46 8.80 1hpwA9 SER 102 HA 0.02 0.15 0.35 -0.75 4.49 4.26 1hpwA9 SER 102 HB2 0.02 -0.02 0.02 -0.04 3.95 3.92 1hpwA9 SER 102 HB3 0.02 -0.02 0.13 -0.04 3.93 4.01 1hpwA9 ASP 103 H 0.02 0.14 0.00 -0.55 8.40 8.01 1hpwA9 ASP 103 HA 0.02 0.13 0.52 -0.75 4.63 4.54 1hpwA9 ASP 103 HB2 0.04 -0.11 -0.17 -0.04 2.71 2.43 1hpwA9 ASP 103 HB3 0.04 -0.02 0.02 -0.04 2.70 2.69 1hpwA9 VAL 104 H 0.03 0.23 0.15 -0.55 8.24 8.10 1hpwA9 VAL 104 HA 0.02 0.15 0.57 -0.75 4.13 4.12 1hpwA9 VAL 104 HB 0.02 -0.15 0.15 -0.04 2.12 2.11 1hpwA9 VAL 104 HG13 0.02 0.02 -0.20 -0.04 0.97 0.76 1hpwA9 VAL 104 HG23 0.05 0.01 -0.23 -0.04 0.95 0.75 1hpwA9 ALA 105 H 0.01 0.11 0.11 -0.55 8.40 8.08 1hpwA9 ALA 105 HA 0.00 0.08 0.43 -0.75 4.34 4.10 1hpwA9 ALA 105 HB3 -0.00 0.00 0.16 -0.04 1.41 1.53 1hpwA9 THR 106 H 0.01 0.41 0.45 -0.55 8.28 8.60 1hpwA9 THR 106 HA -0.01 0.12 0.55 -0.75 4.39 4.29 1hpwA9 THR 106 HB 0.03 0.12 -0.16 -0.04 4.32 4.28 1hpwA9 THR 106 HG23 0.06 -0.03 -0.11 -0.04 1.22 1.09 1hpwA9 PRO 107 HA -0.00 0.14 0.49 -0.51 4.44 4.55 1hpwA9 PRO 107 HB2 -0.02 0.08 0.00 -0.04 2.28 2.30 1hpwA9 PRO 107 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1hpwA9 PRO 107 HG2 -0.04 0.05 0.07 -0.04 2.03 2.07 1hpwA9 PRO 107 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1hpwA9 PRO 107 HD2 -0.04 0.07 0.23 -0.04 3.68 3.90 1hpwA9 PRO 107 HD3 -0.02 0.14 0.18 -0.04 3.65 3.91 1hpwA9 LEU 108 H -0.01 0.00 -0.14 -0.55 8.37 7.67 1hpwA9 LEU 108 HA 0.01 0.11 0.40 -0.75 4.35 4.11 1hpwA9 LEU 108 HB2 0.03 -0.15 0.09 -0.04 1.64 1.58 1hpwA9 LEU 108 HB3 0.06 0.07 -0.07 -0.04 1.64 1.66 1hpwA9 LEU 108 HG -0.07 -0.03 0.04 -0.04 1.64 1.54 1hpwA9 LEU 108 HD13 -0.26 -0.01 0.03 -0.04 0.93 0.65 1hpwA9 LEU 108 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1hpwA9 ARG 109 H 0.06 -0.07 -0.13 -0.55 8.46 7.77 1hpwA9 ARG 109 HA 0.06 -0.13 0.19 -0.75 4.34 3.70 1hpwA9 ARG 109 HB2 0.03 -0.01 -0.02 -0.04 1.90 1.86 1hpwA9 ARG 109 HB3 0.03 -0.07 -0.02 -0.04 1.80 1.70 1hpwA9 ARG 109 HG2 0.02 -0.11 -1.02 -0.04 1.67 0.53 1hpwA9 ARG 109 HG3 0.02 0.27 -0.00 -0.04 1.67 1.91 1hpwA9 ARG 109 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1hpwA9 ARG 109 HD3 0.01 -0.13 0.02 -0.04 3.22 3.08 1hpwA9 GLY 110 H 0.05 -0.04 -0.14 -0.55 8.43 7.75 1hpwA9 GLY 110 HA2 0.03 0.29 0.37 -0.51 4.01 4.19 1hpwA9 GLY 110 HA3 0.03 0.23 0.87 -0.51 4.01 4.63 1hpwA9 LYS 111 H 0.02 0.59 0.37 -0.55 8.42 8.85 1hpwA9 LYS 111 HA 0.03 0.10 0.41 -0.75 4.32 4.10 1hpwA9 LYS 111 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 1hpwA9 LYS 111 HB3 0.06 0.23 0.15 -0.04 1.79 2.19 1hpwA9 LYS 111 HG2 0.05 -0.15 -0.47 -0.04 1.46 0.85 1hpwA9 LYS 111 HG3 0.00 -0.00 -0.34 -0.04 1.46 1.08 1hpwA9 LYS 111 HD2 0.18 -0.02 -0.13 -0.04 1.69 1.67 1hpwA9 LYS 111 HD3 0.15 -0.04 -0.17 -0.04 1.68 1.57 1hpwA9 LYS 111 HE2 0.01 0.16 -0.19 -0.04 2.99 2.93 1hpwA9 LYS 111 HE3 0.04 -0.09 -0.13 -0.04 2.99 2.76 1hpwA9 THR 112 H 0.02 0.45 0.28 -0.55 8.28 8.48 1hpwA9 THR 112 HA -0.00 0.13 1.14 -0.75 4.39 4.90 1hpwA9 THR 112 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 1hpwA9 THR 112 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 1hpwA9 LEU 113 H -0.01 0.99 0.28 -0.55 8.37 9.08 1hpwA9 LEU 113 HA -0.01 -0.05 0.95 -0.75 4.35 4.49 1hpwA9 LEU 113 HB2 -0.06 -0.03 -0.17 -0.04 1.64 1.34 1hpwA9 LEU 113 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.54 1hpwA9 LEU 113 HG -0.03 0.24 -0.26 -0.04 1.64 1.55 1hpwA9 LEU 113 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 1hpwA9 LEU 113 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.68 1hpwA9 THR 114 H -0.00 0.26 0.27 -0.55 8.28 8.26 1hpwA9 THR 114 HA -0.00 0.04 0.97 -0.75 4.39 4.65 1hpwA9 THR 114 HB 0.01 0.01 0.04 -0.04 4.32 4.33 1hpwA9 THR 114 HG23 0.01 0.05 -0.00 -0.04 1.22 1.24 1hpwA9 LEU 115 H 0.00 0.69 0.43 -0.55 8.37 8.95 1hpwA9 LEU 115 HA 0.02 0.14 0.75 -0.75 4.35 4.50 1hpwA9 LEU 115 HB2 0.02 -0.11 0.09 -0.04 1.64 1.60 1hpwA9 LEU 115 HB3 -0.00 0.02 -0.11 -0.04 1.64 1.50 1hpwA9 LEU 115 HG -0.01 0.22 -0.01 -0.04 1.64 1.80 1hpwA9 LEU 115 HD13 -0.00 -0.03 -0.21 -0.04 0.93 0.65 1hpwA9 LEU 115 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 1hpwA9 THR 116 H 0.05 0.16 0.15 -0.55 8.28 8.09 1hpwA9 THR 116 HA 0.02 0.25 0.86 -0.75 4.39 4.76 1hpwA9 THR 116 HB 0.03 -0.05 -0.04 -0.04 4.32 4.21 1hpwA9 THR 116 HG23 -0.01 0.08 -0.20 -0.04 1.22 1.04 1hpwA9 LEU 117 H -0.00 0.37 0.22 -0.55 8.37 8.41 1hpwA9 LEU 117 HA 0.15 0.26 0.96 -0.75 4.35 4.97 1hpwA9 LEU 117 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 1hpwA9 LEU 117 HB3 -0.15 -0.21 -0.01 -0.04 1.64 1.23 1hpwA9 LEU 117 HG 0.23 0.05 0.15 -0.04 1.64 2.02 1hpwA9 LEU 117 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.86 1hpwA9 LEU 117 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 1hpwA9 GLY 118 H 0.13 0.60 0.29 -0.55 8.43 8.90 1hpwA9 GLY 118 HA2 -0.03 0.17 0.46 -0.51 4.01 4.10 1hpwA9 GLY 118 HA3 -0.02 -0.11 0.36 -0.51 4.01 3.74 1hpwA9 ASN 119 H -0.06 0.12 0.08 -0.55 8.53 8.13 1hpwA9 ASN 119 HA -0.12 0.15 0.20 -0.75 4.76 4.24 1hpwA9 ASN 119 HB2 -0.04 -0.04 0.13 -0.04 2.88 2.89 1hpwA9 ASN 119 HB3 -0.06 0.14 0.05 -0.04 2.79 2.89 1hpwA9 ASN 119 HD21 -0.04 -0.01 0.14 -0.04 7.03 7.09 1hpwA9 ASN 119 HD22 -0.04 0.01 0.04 -0.04 7.74 7.70 1hpwA9 ALA 120 H -0.04 0.57 -0.44 -0.55 8.40 7.94 1hpwA9 ALA 120 HA -0.10 0.24 0.79 -0.75 4.34 4.52 1hpwA9 ALA 120 HB3 -0.21 -0.04 -0.32 -0.04 1.41 0.80 1hpwA9 ASP 121 H 0.02 0.32 -0.18 -0.55 8.40 8.02 1hpwA9 ASP 121 HA 0.45 0.11 0.45 -0.75 4.63 4.88 1hpwA9 ASP 121 HB2 0.17 0.09 0.03 -0.04 2.71 2.97 1hpwA9 ASP 121 HB3 0.34 -0.28 -0.28 -0.04 2.70 2.44 1hpwA9 LYS 122 H -0.09 0.02 -0.35 -0.55 8.42 7.45 1hpwA9 LYS 122 HA -0.08 0.16 0.49 -0.75 4.32 4.14 1hpwA9 LYS 122 HB2 0.01 0.08 -0.24 -0.04 1.87 1.68 1hpwA9 LYS 122 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 1hpwA9 LYS 122 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 1hpwA9 LYS 122 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1hpwA9 LYS 122 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.69 1hpwA9 LYS 122 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1hpwA9 LYS 122 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1hpwA9 LYS 122 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 1hpwA9 GLY 123 H -0.26 0.12 -0.20 -0.55 8.43 7.55 1hpwA9 GLY 123 HA2 -0.07 0.15 0.50 -0.51 4.01 4.07 1hpwA9 GLY 123 HA3 -0.10 0.04 0.28 -0.51 4.01 3.72 1hpwA9 SER 124 H -0.23 0.04 -0.08 -0.55 8.46 7.64 1hpwA9 SER 124 HA -0.08 0.05 0.42 -0.75 4.49 4.12 1hpwA9 SER 124 HB2 -0.07 0.25 -0.03 -0.04 3.95 4.06 1hpwA9 SER 124 HB3 -0.10 -0.06 -0.02 -0.04 3.93 3.71 1hpwA9 TYR 125 H -0.12 0.13 0.09 -0.55 8.29 7.85 1hpwA9 TYR 125 HA 0.04 -0.06 0.44 -0.75 4.56 4.23 1hpwA9 TYR 125 HB2 0.32 -0.00 0.10 -0.04 3.06 3.43 1hpwA9 TYR 125 HB3 0.24 0.03 0.06 -0.04 2.98 3.27 1hpwA9 TYR 125 HD2 0.18 -0.07 0.06 -0.04 7.15 7.28 1hpwA9 TYR 125 HE2 0.29 -0.06 0.00 -0.04 6.85 7.04 1hpwA9 THR 126 H 0.06 -0.03 0.26 -0.55 8.28 8.01 1hpwA9 THR 126 HA -0.53 0.23 0.81 -0.75 4.39 4.15 1hpwA9 THR 126 HB -0.06 -0.03 -0.03 -0.04 4.32 4.16 1hpwA9 THR 126 HG23 -0.20 0.04 0.04 -0.04 1.22 1.06 1hpwA9 TRP 127 H -0.31 0.21 0.15 -0.55 7.97 7.48 1hpwA9 TRP 127 HA 0.01 0.30 1.08 -0.75 4.62 5.25 1hpwA9 TRP 127 HB2 0.01 -0.03 0.09 -0.04 3.23 3.26 1hpwA9 TRP 127 HB3 0.00 0.02 0.04 -0.04 3.23 3.26 1hpwA9 TRP 127 HD1 0.05 0.18 -0.59 -0.04 7.22 6.82 1hpwA9 TRP 127 HE1 0.09 -0.01 -0.19 -0.04 10.20 10.05 1hpwA9 TRP 127 HE3 0.01 -0.02 0.01 -0.04 7.59 7.55 1hpwA9 TRP 127 HZ2 0.05 0.01 -0.06 -0.04 7.44 7.39 1hpwA9 TRP 127 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.08 1hpwA9 TRP 127 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.15 1hpwA9 ALA 128 H 0.16 0.83 0.16 -0.55 8.40 9.01 1hpwA9 ALA 128 HA 0.08 0.17 0.93 -0.75 4.34 4.77 1hpwA9 ALA 128 HB3 0.04 0.02 -0.05 -0.04 1.41 1.37 1hpwA9 CYS 129 H 0.10 0.14 0.03 -0.55 8.50 8.22 1hpwA9 CYS 129 HA 0.03 0.09 0.82 -0.75 4.58 4.77 1hpwA9 CYS 129 HB2 0.03 0.02 -0.00 -0.04 2.97 2.98 1hpwA9 CYS 129 HB3 0.01 0.05 0.11 -0.04 2.97 3.10 1hpwA9 THR 130 H 0.01 0.56 0.28 -0.55 8.28 8.57 1hpwA9 THR 130 HA 0.02 0.02 0.48 -0.75 4.39 4.15 1hpwA9 THR 130 HB 0.01 -0.07 -0.09 -0.04 4.32 4.13 1hpwA9 THR 130 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 1hpwA9 SER 131 H 0.01 0.17 0.18 -0.55 8.46 8.27 1hpwA9 SER 131 HA -0.01 0.11 0.76 -0.75 4.49 4.60 1hpwA9 SER 131 HB2 -0.01 0.12 0.13 -0.04 3.95 4.15 1hpwA9 SER 131 HB3 0.03 -0.15 0.25 -0.04 3.93 4.02 1hpwA9 ASN 132 H 0.00 0.55 0.41 -0.55 8.53 8.95 1hpwA9 ASN 132 HA 0.02 0.20 0.95 -0.75 4.76 5.18 1hpwA9 ASN 132 HB2 0.01 -0.09 -0.16 -0.04 2.88 2.59 1hpwA9 ASN 132 HB3 0.01 -0.12 0.21 -0.04 2.79 2.85 1hpwA9 ASN 132 HD21 0.02 -0.05 0.12 -0.04 7.03 7.07 1hpwA9 ASN 132 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1hpwA9 ALA 133 H 0.04 0.10 -0.21 -0.55 8.40 7.79 1hpwA9 ALA 133 HA 0.05 0.29 0.89 -0.75 4.34 4.81 1hpwA9 ALA 133 HB3 0.12 -0.01 0.02 -0.04 1.41 1.49 1hpwA9 ASP 134 H 0.05 0.18 0.08 -0.55 8.40 8.17 1hpwA9 ASP 134 HA 0.02 0.24 0.70 -0.75 4.63 4.84 1hpwA9 ASP 134 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 1hpwA9 ASP 134 HB3 0.01 0.06 0.16 -0.04 2.70 2.89 1hpwA9 ASN 135 H 0.05 0.09 -0.67 -0.55 8.53 7.46 1hpwA9 ASN 135 HA 0.06 0.03 0.19 -0.75 4.76 4.29 1hpwA9 ASN 135 HB2 0.02 -0.02 -0.22 -0.04 2.88 2.62 1hpwA9 ASN 135 HB3 0.01 0.18 0.16 -0.04 2.79 3.10 1hpwA9 ASN 135 HD21 0.01 0.02 0.05 -0.04 7.03 7.07 1hpwA9 ASN 135 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1hpwA9 LYS 136 H 0.06 -0.05 -0.35 -0.55 8.42 7.52 1hpwA9 LYS 136 HA -0.08 0.25 0.67 -0.75 4.32 4.40 1hpwA9 LYS 136 HB2 -0.05 -0.02 -0.07 -0.04 1.87 1.69 1hpwA9 LYS 136 HB3 -0.22 -0.04 0.08 -0.04 1.79 1.57 1hpwA9 LYS 136 HG2 -0.12 -0.02 0.03 -0.04 1.46 1.31 1hpwA9 LYS 136 HG3 -0.20 -0.01 0.09 -0.04 1.46 1.31 1hpwA9 LYS 136 HD2 -0.07 0.07 -0.00 -0.04 1.69 1.64 1hpwA9 LYS 136 HD3 -0.05 0.06 -0.09 -0.04 1.68 1.56 1hpwA9 LYS 136 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.86 1hpwA9 LYS 136 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1hpwA9 TYR 137 H 0.07 0.21 -0.68 -0.55 8.29 7.34 1hpwA9 TYR 137 HA 0.01 0.09 0.68 -0.75 4.56 4.58 1hpwA9 TYR 137 HB2 0.01 -0.15 -0.11 -0.04 3.06 2.77 1hpwA9 TYR 137 HB3 0.01 0.16 -0.10 -0.04 2.98 3.01 1hpwA9 TYR 137 HD2 0.00 -0.09 -0.12 -0.04 7.15 6.90 1hpwA9 TYR 137 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1hpwA9 LEU 138 H 0.11 0.07 0.04 -0.55 8.37 8.05 1hpwA9 LEU 138 HA 0.05 0.07 0.33 -0.75 4.35 4.05 1hpwA9 LEU 138 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 1hpwA9 LEU 138 HB3 0.04 -0.05 0.10 -0.04 1.64 1.69 1hpwA9 LEU 138 HG 0.06 -0.03 -0.03 -0.04 1.64 1.60 1hpwA9 LEU 138 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.95 1hpwA9 LEU 138 HD23 0.05 -0.02 -0.38 -0.04 0.89 0.50 1hpwA9 PRO 139 HA 0.05 0.12 0.44 -0.51 4.44 4.54 1hpwA9 PRO 139 HB2 0.03 0.02 -0.06 -0.04 2.28 2.24 1hpwA9 PRO 139 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 1hpwA9 PRO 139 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1hpwA9 PRO 139 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 1hpwA9 PRO 139 HD2 0.04 0.07 0.20 -0.04 3.68 3.95 1hpwA9 PRO 139 HD3 0.04 0.12 0.20 -0.04 3.65 3.97 1hpwA9 LYS 140 H 0.04 0.27 -0.08 -0.55 8.42 8.10 1hpwA9 LYS 140 HA 0.05 0.10 0.62 -0.75 4.32 4.33 1hpwA9 LYS 140 HB2 0.05 -0.03 0.03 -0.04 1.87 1.88 1hpwA9 LYS 140 HB3 0.04 0.10 -0.19 -0.04 1.79 1.70 1hpwA9 LYS 140 HG2 0.02 0.09 -0.14 -0.04 1.46 1.40 1hpwA9 LYS 140 HG3 0.03 -0.02 0.11 -0.04 1.46 1.54 1hpwA9 LYS 140 HD2 0.03 -0.04 0.07 -0.04 1.69 1.70 1hpwA9 LYS 140 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1hpwA9 LYS 140 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1hpwA9 LYS 140 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1hpwA9 THR 141 H 0.05 0.17 -0.00 -0.55 8.28 7.95 1hpwA9 THR 141 HA 0.06 0.02 0.41 -0.75 4.39 4.12 1hpwA9 THR 141 HB 0.16 0.05 0.33 -0.04 4.32 4.82 1hpwA9 THR 141 HG23 0.12 -0.00 0.01 -0.04 1.22 1.31 1hpwA9 CYS 142 H 0.09 0.66 0.22 -0.55 8.50 8.91 1hpwA9 CYS 142 HA 0.06 0.12 0.55 -0.75 4.58 4.56 1hpwA9 CYS 142 HB2 0.05 0.07 0.04 -0.04 2.97 3.10 1hpwA9 CYS 142 HB3 0.06 -0.01 0.20 -0.04 2.97 3.17 1hpwA9 GLN 143 H 0.04 0.24 0.10 -0.55 8.47 8.30 1hpwA9 GLN 143 HA 0.03 0.16 0.77 -0.75 4.36 4.57 1hpwA9 GLN 143 HB2 0.02 0.06 0.04 -0.04 2.15 2.24 1hpwA9 GLN 143 HB3 0.02 0.18 0.18 -0.04 2.02 2.36 1hpwA9 GLN 143 HG2 0.03 -0.06 -0.13 -0.04 2.40 2.20 1hpwA9 GLN 143 HG3 0.02 0.01 -0.00 -0.04 2.39 2.38 1hpwA9 GLN 143 HE21 0.02 0.05 -0.11 -0.04 6.97 6.89 1hpwA9 GLN 143 HE22 0.02 -0.04 -0.09 -0.04 7.69 7.54 1hpwA9 THR 144 H 0.03 0.33 0.10 -0.55 8.28 8.19 1hpwA9 THR 144 HA 0.03 -0.19 0.79 -0.75 4.39 4.27 1hpwA9 THR 144 HB 0.06 -0.09 0.01 -0.04 4.32 4.26 1hpwA9 THR 144 HG23 0.04 0.06 -0.28 -0.04 1.22 1.00 1hpwA9 ALA 145 H 0.02 0.24 0.18 -0.55 8.40 8.30 1hpwA9 ALA 145 HA 0.02 0.14 0.48 -0.75 4.34 4.22 1hpwA9 ALA 145 HB3 0.03 -0.03 0.02 -0.04 1.41 1.38 1hpwA9 THR 146 H 0.02 0.59 0.36 -0.55 8.28 8.70 1hpwA9 THR 146 HA 0.01 0.19 0.72 -0.75 4.39 4.57 1hpwA9 THR 146 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 1hpwA9 THR 146 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 1hpwA9 THR 147 H 0.01 0.15 -0.04 -0.55 8.28 7.85 1hpwA9 THR 147 HA 0.01 0.03 0.42 -0.75 4.39 4.10 1hpwA9 THR 147 HB 0.01 0.11 -0.12 -0.04 4.32 4.29 1hpwA9 THR 147 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1hpwA9 THR 148 H 0.01 0.08 -0.07 -0.55 8.28 7.75 1hpwA9 THR 148 HA 0.01 0.18 0.66 -0.75 4.39 4.48 1hpwA9 THR 148 HB 0.01 -0.11 0.08 -0.04 4.32 4.25 1hpwA9 THR 148 HG23 0.00 0.02 -0.05 -0.04 1.22 1.16 1hpwA9 THR 149 H 0.01 0.08 0.04 -0.55 8.28 7.86 1hpwA9 THR 149 HA 0.01 0.29 0.93 -0.75 4.39 4.86 1hpwA9 THR 149 HB 0.01 0.04 0.10 -0.04 4.32 4.43 1hpwA9 THR 149 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1hpwA9 PRO 150 HA 0.01 0.13 0.33 -0.51 4.44 4.40 1hpwA9 PRO 150 HB2 0.02 0.06 0.03 -0.04 2.28 2.34 1hpwA9 PRO 150 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 1hpwA9 PRO 150 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 1hpwA9 PRO 150 HG3 0.01 0.06 -0.05 -0.04 2.03 2.00 1hpwA9 PRO 150 HD2 0.01 0.15 0.09 -0.04 3.68 3.89 1hpwA9 PRO 150 HD3 0.01 0.14 -0.34 -0.04 3.65 3.41