============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 -7.289 0.669 12.211 -99.200 -91.000 TYR 17 0.840 -4.118 -6.021 0.155 -99.200 -91.000 PHE 37 1.000 -1.534 -0.209 -4.073 -99.200 -91.000 PHE 38 1.000 2.602 1.921 -6.632 -99.200 -91.000 PHE 50 1.000 0.533 4.914 -1.858 -99.200 -91.000 TYR 51 0.840 5.766 5.175 -7.930 -99.200 -91.000 PHE 54 1.000 6.848 1.526 -2.602 -99.200 -91.000 PHE 67 1.000 2.818 7.987 2.147 -99.200 -91.000 TYR 69 0.840 -2.412 8.901 -1.686 -99.200 -91.000 PHE 71 1.000 -4.484 4.316 -0.304 -99.200 -91.000 TYR 73 0.840 -10.556 -0.450 -6.018 -99.200 -91.000 HIS 83 0.900 5.631 3.324 9.939 -99.200 -91.000 TYR 93 0.840 10.576 -0.948 0.114 -99.200 -91.000 TRP 94 1.040 6.397 -6.520 6.056 -99.200 -91.000 TRP6 94 1.020 4.331 -7.639 6.244 -99.200 -91.000 PHE 96 1.000 3.385 -2.548 8.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfnA9 LEU 26 H -0.00 0.21 0.04 -0.55 8.37 8.08 1xfnA9 LEU 26 HA -0.01 -0.03 0.11 -0.75 4.35 3.67 1xfnA9 LEU 26 HB2 0.03 -0.16 -0.50 -0.04 1.64 0.97 1xfnA9 LEU 26 HB3 0.02 -0.07 -0.07 -0.04 1.64 1.48 1xfnA9 LEU 26 HG 0.04 -0.10 0.02 -0.04 1.64 1.56 1xfnA9 LEU 26 HD13 0.02 0.02 0.05 -0.04 0.93 0.98 1xfnA9 LEU 26 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 1xfnA9 ALA 27 H -0.01 0.07 0.05 -0.55 8.40 7.96 1xfnA9 ALA 27 HA -0.22 0.18 0.55 -0.75 4.34 4.09 1xfnA9 ALA 27 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.46 1xfnA9 PHE 28 H 0.12 0.09 0.15 -0.55 8.34 8.15 1xfnA9 PHE 28 HA 0.04 0.24 0.93 -0.75 4.62 5.08 1xfnA9 PHE 28 HB2 0.03 -0.01 0.08 -0.04 3.15 3.21 1xfnA9 PHE 28 HB3 0.06 0.25 0.23 -0.04 3.06 3.56 1xfnA9 PHE 28 HD2 0.03 -0.02 0.02 -0.04 7.28 7.27 1xfnA9 PHE 28 HE2 0.03 -0.00 0.05 -0.04 7.38 7.41 1xfnA9 PHE 28 HZ 0.02 0.06 0.04 -0.04 7.32 7.40 1xfnA9 GLY 29 H 0.26 0.26 0.17 -0.55 8.43 8.57 1xfnA9 GLY 29 HA2 0.12 0.00 0.74 -0.51 4.01 4.36 1xfnA9 GLY 29 HA3 0.08 0.02 0.31 -0.51 4.01 3.90 1xfnA9 ALA 30 H 0.12 0.07 0.14 -0.55 8.40 8.18 1xfnA9 ALA 30 HA 0.33 0.15 0.98 -0.75 4.34 5.04 1xfnA9 ALA 30 HB3 0.49 0.03 -0.01 -0.04 1.41 1.88 1xfnA9 ILE 31 H -0.04 0.59 0.25 -0.55 8.25 8.50 1xfnA9 ILE 31 HA -0.32 0.31 0.96 -0.75 4.18 4.38 1xfnA9 ILE 31 HB -0.30 0.06 0.12 -0.04 1.89 1.73 1xfnA9 ILE 31 HG12 -0.22 0.00 -0.01 -0.04 1.49 1.22 1xfnA9 ILE 31 HG13 -0.41 0.01 -0.04 -0.04 1.21 0.73 1xfnA9 ILE 31 HG23 -0.52 -0.00 0.05 -0.04 0.93 0.41 1xfnA9 ILE 31 HD13 -1.08 -0.02 -0.18 -0.04 0.88 -0.44 1xfnA9 GLN 32 H -0.28 0.31 0.28 -0.55 8.47 8.24 1xfnA9 GLN 32 HA -0.52 0.24 1.02 -0.75 4.36 4.34 1xfnA9 GLN 32 HB2 -1.40 0.06 -0.04 -0.04 2.15 0.73 1xfnA9 GLN 32 HB3 -0.50 -0.28 0.27 -0.04 2.02 1.47 1xfnA9 GLN 32 HG2 -0.43 -0.06 -0.22 -0.04 2.40 1.65 1xfnA9 GLN 32 HG3 -1.02 0.21 -0.10 -0.04 2.39 1.44 1xfnA9 GLN 32 HE21 -0.53 -0.00 -0.23 -0.04 6.97 6.16 1xfnA9 GLN 32 HE22 -0.14 0.05 -0.07 -0.04 7.69 7.49 1xfnA9 LEU 33 H -0.13 0.33 0.21 -0.55 8.37 8.23 1xfnA9 LEU 33 HA -0.06 0.40 1.10 -0.75 4.35 5.04 1xfnA9 LEU 33 HB2 0.23 -0.02 -0.04 -0.04 1.64 1.77 1xfnA9 LEU 33 HB3 -0.08 0.03 0.01 -0.04 1.64 1.56 1xfnA9 LEU 33 HG -0.23 -0.06 -0.14 -0.04 1.64 1.17 1xfnA9 LEU 33 HD13 -0.58 0.00 -0.11 -0.04 0.93 0.20 1xfnA9 LEU 33 HD23 -0.40 0.02 -0.22 -0.04 0.89 0.25 1xfnA9 ASP 34 H 0.11 0.39 0.29 -0.55 8.40 8.64 1xfnA9 ASP 34 HA 0.25 0.15 1.06 -0.75 4.63 5.33 1xfnA9 ASP 34 HB2 0.08 0.20 0.24 -0.04 2.71 3.18 1xfnA9 ASP 34 HB3 0.05 0.11 0.08 -0.04 2.70 2.90 1xfnA9 GLY 35 H 0.27 0.29 0.19 -0.55 8.43 8.63 1xfnA9 GLY 35 HA2 0.35 0.08 0.25 -0.51 4.01 4.18 1xfnA9 GLY 35 HA3 0.25 0.10 0.31 -0.51 4.01 4.16 1xfnA9 ASP 36 H 0.18 -0.04 -0.35 -0.55 8.40 7.64 1xfnA9 ASP 36 HA 0.14 0.20 0.65 -0.75 4.63 4.86 1xfnA9 ASP 36 HB2 0.11 -0.08 0.08 -0.04 2.71 2.77 1xfnA9 ASP 36 HB3 0.10 0.01 -0.10 -0.04 2.70 2.67 1xfnA9 GLY 37 H 0.19 -0.14 -0.01 -0.55 8.43 7.93 1xfnA9 GLY 37 HA2 0.30 0.10 0.24 -0.51 4.01 4.14 1xfnA9 GLY 37 HA3 0.39 0.19 0.91 -0.51 4.01 4.99 1xfnA9 ASN 38 H 0.12 -0.14 0.19 -0.55 8.53 8.15 1xfnA9 ASN 38 HA 0.06 0.26 0.76 -0.75 4.76 5.09 1xfnA9 ASN 38 HB2 0.05 -0.09 0.13 -0.04 2.88 2.92 1xfnA9 ASN 38 HB3 0.03 0.13 0.06 -0.04 2.79 2.97 1xfnA9 ASN 38 HD21 0.04 0.01 -0.00 -0.04 7.03 7.03 1xfnA9 ASN 38 HD22 0.04 0.06 -0.06 -0.04 7.74 7.74 1xfnA9 ILE 39 H 0.03 0.71 0.47 -0.55 8.25 8.92 1xfnA9 ILE 39 HA -0.04 0.17 1.02 -0.75 4.18 4.57 1xfnA9 ILE 39 HB 0.05 0.46 0.26 -0.04 1.89 2.61 1xfnA9 ILE 39 HG12 0.09 -0.07 -0.01 -0.04 1.49 1.46 1xfnA9 ILE 39 HG13 0.08 0.19 0.20 -0.04 1.21 1.64 1xfnA9 ILE 39 HG23 0.17 -0.04 0.01 -0.04 0.93 1.03 1xfnA9 ILE 39 HD13 0.22 -0.03 -0.06 -0.04 0.88 0.97 1xfnA9 LEU 40 H -0.05 0.39 0.30 -0.55 8.37 8.46 1xfnA9 LEU 40 HA -0.02 0.12 0.96 -0.75 4.35 4.65 1xfnA9 LEU 40 HB2 -0.18 0.03 0.27 -0.04 1.64 1.71 1xfnA9 LEU 40 HB3 -0.10 0.01 0.13 -0.04 1.64 1.65 1xfnA9 LEU 40 HG -0.05 -0.00 0.02 -0.04 1.64 1.57 1xfnA9 LEU 40 HD13 -0.06 -0.05 -0.48 -0.04 0.93 0.30 1xfnA9 LEU 40 HD23 -0.11 0.00 -0.07 -0.04 0.89 0.68 1xfnA9 GLN 41 H -0.12 0.12 0.28 -0.55 8.47 8.21 1xfnA9 GLN 41 HA 0.09 0.33 1.05 -0.75 4.36 5.08 1xfnA9 GLN 41 HB2 0.10 -0.01 0.18 -0.04 2.15 2.38 1xfnA9 GLN 41 HB3 0.03 0.05 -0.01 -0.04 2.02 2.05 1xfnA9 GLN 41 HG2 -0.20 -0.08 0.09 -0.04 2.40 2.16 1xfnA9 GLN 41 HG3 -0.04 0.08 -0.13 -0.04 2.39 2.25 1xfnA9 GLN 41 HE21 -0.18 -0.02 -0.02 -0.04 6.97 6.71 1xfnA9 GLN 41 HE22 0.34 0.01 -0.02 -0.04 7.69 7.98 1xfnA9 TYR 42 H 0.20 0.11 0.27 -0.55 8.29 8.31 1xfnA9 TYR 42 HA 0.03 0.28 0.90 -0.75 4.56 5.02 1xfnA9 TYR 42 HB2 0.00 -0.08 -0.17 -0.04 3.06 2.77 1xfnA9 TYR 42 HB3 0.02 -0.03 0.13 -0.04 2.98 3.06 1xfnA9 TYR 42 HD2 -0.03 -0.04 -0.40 -0.04 7.15 6.63 1xfnA9 TYR 42 HE2 -0.06 0.00 -0.08 -0.04 6.85 6.67 1xfnA9 ASN 43 H 0.17 0.11 0.27 -0.55 8.53 8.54 1xfnA9 ASN 43 HA 0.13 0.30 0.85 -0.75 4.76 5.30 1xfnA9 ASN 43 HB2 0.15 0.14 0.15 -0.04 2.88 3.28 1xfnA9 ASN 43 HB3 0.11 -0.13 0.25 -0.04 2.79 2.98 1xfnA9 ASN 43 HD21 0.11 0.58 0.26 -0.04 7.03 7.94 1xfnA9 ASN 43 HD22 0.07 -0.05 0.07 -0.04 7.74 7.79 1xfnA9 ALA 44 H 0.08 0.28 0.15 -0.55 8.40 8.36 1xfnA9 ALA 44 HA 0.06 0.09 0.30 -0.75 4.34 4.04 1xfnA9 ALA 44 HB3 0.04 0.05 0.15 -0.04 1.41 1.61 1xfnA9 ALA 45 H 0.08 0.04 -1.10 -0.55 8.40 6.87 1xfnA9 ALA 45 HA 0.01 0.25 0.79 -0.75 4.34 4.64 1xfnA9 ALA 45 HB3 0.03 0.03 -0.50 -0.04 1.41 0.93 1xfnA9 GLU 46 H 0.11 0.24 0.12 -0.55 8.60 8.52 1xfnA9 GLU 46 HA 0.08 0.10 0.42 -0.75 4.29 4.14 1xfnA9 GLU 46 HB2 0.37 0.13 0.13 -0.04 2.09 2.68 1xfnA9 GLU 46 HB3 0.20 0.06 0.14 -0.04 1.99 2.34 1xfnA9 GLU 46 HG2 0.07 -0.15 0.11 -0.04 2.34 2.33 1xfnA9 GLU 46 HG3 -0.05 0.07 0.02 -0.04 2.34 2.34 1xfnA9 GLY 47 H 0.08 0.11 -0.29 -0.55 8.43 7.79 1xfnA9 GLY 47 HA2 0.02 -0.21 0.57 -0.51 4.01 3.88 1xfnA9 GLY 47 HA3 0.03 0.08 0.06 -0.51 4.01 3.67 1xfnA9 ASP 48 H 0.03 0.02 -0.53 -0.55 8.40 7.38 1xfnA9 ASP 48 HA 0.01 0.14 0.52 -0.75 4.63 4.55 1xfnA9 ASP 48 HB2 0.01 0.04 0.16 -0.04 2.71 2.87 1xfnA9 ASP 48 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 1xfnA9 ILE 49 H 0.02 0.36 -0.02 -0.55 8.25 8.06 1xfnA9 ILE 49 HA 0.02 0.15 0.53 -0.75 4.18 4.13 1xfnA9 ILE 49 HB 0.04 -0.17 0.19 -0.04 1.89 1.91 1xfnA9 ILE 49 HG12 -0.00 0.02 -0.02 -0.04 1.49 1.45 1xfnA9 ILE 49 HG13 0.00 0.12 0.12 -0.04 1.21 1.41 1xfnA9 ILE 49 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1xfnA9 ILE 49 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 1xfnA9 THR 50 H 0.05 -0.01 0.04 -0.55 8.28 7.81 1xfnA9 THR 50 HA 0.07 0.12 0.46 -0.75 4.39 4.29 1xfnA9 THR 50 HB 0.04 0.08 0.25 -0.04 4.32 4.65 1xfnA9 THR 50 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 1xfnA9 GLY 51 H 0.03 0.42 0.13 -0.55 8.43 8.46 1xfnA9 GLY 51 HA2 0.01 0.24 0.25 -0.51 4.01 4.00 1xfnA9 GLY 51 HA3 0.02 0.23 0.89 -0.51 4.01 4.63 1xfnA9 ARG 52 H -0.00 0.25 0.12 -0.55 8.46 8.28 1xfnA9 ARG 52 HA -0.14 0.21 0.93 -0.75 4.34 4.59 1xfnA9 ARG 52 HB2 -0.12 0.08 -0.15 -0.04 1.90 1.67 1xfnA9 ARG 52 HB3 -0.11 -0.12 0.00 -0.04 1.80 1.53 1xfnA9 ARG 52 HG2 -0.60 -0.03 -0.08 -0.04 1.67 0.92 1xfnA9 ARG 52 HG3 -0.81 0.06 -0.19 -0.04 1.67 0.69 1xfnA9 ARG 52 HD2 -0.28 -0.05 -0.04 -0.04 3.22 2.80 1xfnA9 ARG 52 HD3 -0.21 0.03 0.07 -0.04 3.22 3.07 1xfnA9 ASP 53 H -0.13 0.23 0.06 -0.55 8.40 8.02 1xfnA9 ASP 53 HA -0.04 0.14 0.58 -0.75 4.63 4.56 1xfnA9 ASP 53 HB2 -0.07 0.03 0.03 -0.04 2.71 2.66 1xfnA9 ASP 53 HB3 -0.03 -0.06 0.05 -0.04 2.70 2.62 1xfnA9 PRO 54 HA 0.03 0.11 0.51 -0.51 4.44 4.58 1xfnA9 PRO 54 HB2 0.07 0.15 0.08 -0.04 2.28 2.54 1xfnA9 PRO 54 HB3 0.14 -0.22 0.21 -0.04 2.02 2.11 1xfnA9 PRO 54 HG2 0.04 0.10 -0.00 -0.04 2.03 2.12 1xfnA9 PRO 54 HG3 0.08 0.07 -0.03 -0.04 2.03 2.11 1xfnA9 PRO 54 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1xfnA9 PRO 54 HD3 0.07 0.13 0.03 -0.04 3.65 3.84 1xfnA9 LYS 55 H -0.04 -0.01 -0.53 -0.55 8.42 7.28 1xfnA9 LYS 55 HA -0.02 0.23 0.63 -0.75 4.32 4.41 1xfnA9 LYS 55 HB2 -0.02 -0.03 -0.03 -0.04 1.87 1.75 1xfnA9 LYS 55 HB3 -0.02 0.07 0.11 -0.04 1.79 1.91 1xfnA9 LYS 55 HG2 0.00 0.07 -0.06 -0.04 1.46 1.43 1xfnA9 LYS 55 HG3 0.00 -0.12 -0.12 -0.04 1.46 1.18 1xfnA9 LYS 55 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1xfnA9 LYS 55 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1xfnA9 LYS 55 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1xfnA9 LYS 55 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1xfnA9 GLN 56 H -0.12 0.22 -0.50 -0.55 8.47 7.53 1xfnA9 GLN 56 HA -0.06 0.21 0.72 -0.75 4.36 4.47 1xfnA9 GLN 56 HB2 -0.21 0.10 0.16 -0.04 2.15 2.16 1xfnA9 GLN 56 HB3 -0.12 0.05 -0.00 -0.04 2.02 1.92 1xfnA9 GLN 56 HG2 -0.09 -0.18 -0.07 -0.04 2.40 2.03 1xfnA9 GLN 56 HG3 -0.10 -0.06 0.09 -0.04 2.39 2.28 1xfnA9 GLN 56 HE21 -0.04 -0.09 -0.07 -0.04 6.97 6.73 1xfnA9 GLN 56 HE22 -0.03 0.05 -0.03 -0.04 7.69 7.63 1xfnA9 VAL 57 H -0.19 0.16 -0.06 -0.55 8.24 7.60 1xfnA9 VAL 57 HA -0.07 0.14 0.21 -0.75 4.13 3.66 1xfnA9 VAL 57 HB -0.02 -0.07 0.18 -0.04 2.12 2.17 1xfnA9 VAL 57 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.70 1xfnA9 VAL 57 HG23 -0.22 0.05 -0.10 -0.04 0.95 0.63 1xfnA9 ILE 58 H -0.04 0.38 -0.69 -0.55 8.25 7.35 1xfnA9 ILE 58 HA -0.01 0.26 0.77 -0.75 4.18 4.45 1xfnA9 ILE 58 HB -0.02 0.02 0.06 -0.04 1.89 1.91 1xfnA9 ILE 58 HG12 -0.01 0.33 -0.06 -0.04 1.49 1.71 1xfnA9 ILE 58 HG13 -0.03 -0.21 -0.40 -0.04 1.21 0.53 1xfnA9 ILE 58 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1xfnA9 ILE 58 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1xfnA9 GLY 59 H -0.00 0.41 0.30 -0.55 8.43 8.60 1xfnA9 GLY 59 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 1xfnA9 GLY 59 HA3 0.00 0.12 0.64 -0.51 4.01 4.25 1xfnA9 LYS 60 H 0.01 0.29 -0.05 -0.55 8.42 8.12 1xfnA9 LYS 60 HA 0.00 0.21 0.86 -0.75 4.32 4.63 1xfnA9 LYS 60 HB2 -0.02 0.04 -0.27 -0.04 1.87 1.59 1xfnA9 LYS 60 HB3 -0.02 -0.06 -0.16 -0.04 1.79 1.50 1xfnA9 LYS 60 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 1xfnA9 LYS 60 HG3 -0.02 0.17 -0.34 -0.04 1.46 1.23 1xfnA9 LYS 60 HD2 -0.05 0.06 -0.15 -0.04 1.69 1.51 1xfnA9 LYS 60 HD3 -0.05 -0.09 -0.13 -0.04 1.68 1.37 1xfnA9 LYS 60 HE2 -0.03 0.08 -0.05 -0.04 2.99 2.95 1xfnA9 LYS 60 HE3 -0.04 -0.02 -0.10 -0.04 2.99 2.79 1xfnA9 ASN 61 H 0.01 0.21 0.09 -0.55 8.53 8.30 1xfnA9 ASN 61 HA 0.07 0.24 0.60 -0.75 4.76 4.92 1xfnA9 ASN 61 HB2 0.05 0.07 0.00 -0.04 2.88 2.96 1xfnA9 ASN 61 HB3 0.03 -0.08 0.11 -0.04 2.79 2.82 1xfnA9 ASN 61 HD21 0.10 -0.03 -0.20 -0.04 7.03 6.85 1xfnA9 ASN 61 HD22 0.15 0.11 -0.12 -0.04 7.74 7.84 1xfnA9 PHE 62 H 0.08 0.77 0.41 -0.55 8.34 9.05 1xfnA9 PHE 62 HA -0.20 0.02 0.30 -0.75 4.62 3.98 1xfnA9 PHE 62 HB2 -0.30 0.03 0.06 -0.04 3.15 2.90 1xfnA9 PHE 62 HB3 -0.97 0.02 0.09 -0.04 3.06 2.16 1xfnA9 PHE 62 HD2 -0.83 0.00 -0.11 -0.04 7.28 6.30 1xfnA9 PHE 62 HE2 -0.22 -0.00 -0.09 -0.04 7.38 7.04 1xfnA9 PHE 62 HZ -0.47 0.00 -0.08 -0.04 7.32 6.73 1xfnA9 PHE 63 H 0.08 0.16 -0.21 -0.55 8.34 7.81 1xfnA9 PHE 63 HA -0.10 0.19 0.34 -0.75 4.62 4.29 1xfnA9 PHE 63 HB2 -0.10 0.05 0.07 -0.04 3.15 3.13 1xfnA9 PHE 63 HB3 -0.15 -0.02 0.17 -0.04 3.06 3.02 1xfnA9 PHE 63 HD2 0.10 0.00 -0.01 -0.04 7.28 7.33 1xfnA9 PHE 63 HE2 0.24 -0.01 -0.08 -0.04 7.38 7.49 1xfnA9 PHE 63 HZ -0.57 0.01 -0.09 -0.04 7.32 6.63 1xfnA9 LYS 64 H -0.08 0.19 -0.79 -0.55 8.42 7.19 1xfnA9 LYS 64 HA -0.01 0.15 0.66 -0.75 4.32 4.36 1xfnA9 LYS 64 HB2 0.04 -0.04 -0.46 -0.04 1.87 1.37 1xfnA9 LYS 64 HB3 0.01 -0.03 -0.07 -0.04 1.79 1.66 1xfnA9 LYS 64 HG2 0.00 0.05 0.07 -0.04 1.46 1.54 1xfnA9 LYS 64 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 1xfnA9 LYS 64 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.62 1xfnA9 LYS 64 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1xfnA9 LYS 64 HE2 -0.00 -0.03 -0.24 -0.04 2.99 2.68 1xfnA9 LYS 64 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.85 1xfnA9 ASP 65 H -0.05 0.56 0.11 -0.55 8.40 8.47 1xfnA9 ASP 65 HA -0.02 0.11 0.32 -0.75 4.63 4.28 1xfnA9 ASP 65 HB2 -0.02 -0.12 0.16 -0.04 2.71 2.68 1xfnA9 ASP 65 HB3 -0.06 -0.10 0.11 -0.04 2.70 2.61 1xfnA9 VAL 66 H -0.13 0.15 -0.02 -0.55 8.24 7.70 1xfnA9 VAL 66 HA -0.00 0.29 0.87 -0.75 4.13 4.53 1xfnA9 VAL 66 HB -0.05 -0.00 -0.19 -0.04 2.12 1.84 1xfnA9 VAL 66 HG13 -0.16 -0.01 -0.04 -0.04 0.97 0.72 1xfnA9 VAL 66 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 1xfnA9 ALA 67 H -0.18 0.15 -0.49 -0.55 8.40 7.34 1xfnA9 ALA 67 HA -0.17 0.06 0.39 -0.75 4.34 3.86 1xfnA9 ALA 67 HB3 -0.96 0.12 0.12 -0.04 1.41 0.64 1xfnA9 PRO 68 HA -0.02 0.18 0.61 -0.51 4.44 4.70 1xfnA9 PRO 68 HB2 0.00 0.04 0.07 -0.04 2.28 2.36 1xfnA9 PRO 68 HB3 -0.01 0.14 -0.02 -0.04 2.02 2.09 1xfnA9 PRO 68 HG2 0.02 0.02 -0.07 -0.04 2.03 1.95 1xfnA9 PRO 68 HG3 0.01 0.14 -0.04 -0.04 2.03 2.11 1xfnA9 PRO 68 HD2 0.12 0.01 0.06 -0.04 3.68 3.84 1xfnA9 PRO 68 HD3 0.06 0.16 -0.09 -0.04 3.65 3.75 1xfnA9 CYS 69 H 0.03 0.09 -0.14 -0.55 8.50 7.92 1xfnA9 CYS 69 HA 0.06 0.22 0.75 -0.75 4.58 4.86 1xfnA9 CYS 69 HB2 0.08 0.04 0.17 -0.04 2.97 3.22 1xfnA9 CYS 69 HB3 0.11 -0.10 0.17 -0.04 2.97 3.10 1xfnA9 THR 70 H 0.06 0.09 -0.43 -0.55 8.28 7.46 1xfnA9 THR 70 HA 0.26 0.08 -0.47 -0.75 4.39 3.51 1xfnA9 THR 70 HB -0.05 -0.06 -0.04 -0.04 4.32 4.12 1xfnA9 THR 70 HG23 -0.01 0.06 -0.11 -0.04 1.22 1.11 1xfnA9 ASP 71 H 0.17 0.03 0.00 -0.55 8.40 8.05 1xfnA9 ASP 71 HA 0.28 -0.08 0.48 -0.75 4.63 4.57 1xfnA9 ASP 71 HB2 0.06 0.07 0.11 -0.04 2.71 2.91 1xfnA9 ASP 71 HB3 -0.02 -0.00 -0.01 -0.04 2.70 2.63 1xfnA9 SER 72 H 0.25 0.09 0.34 -0.55 8.46 8.59 1xfnA9 SER 72 HA 0.12 0.21 0.47 -0.75 4.49 4.53 1xfnA9 SER 72 HB2 0.18 -0.04 0.16 -0.04 3.95 4.21 1xfnA9 SER 72 HB3 0.23 0.42 0.07 -0.04 3.93 4.61 1xfnA9 PRO 73 HA -0.00 0.08 0.49 -0.51 4.44 4.50 1xfnA9 PRO 73 HB2 0.00 0.08 -0.02 -0.04 2.28 2.30 1xfnA9 PRO 73 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 1xfnA9 PRO 73 HG2 0.03 0.10 0.08 -0.04 2.03 2.21 1xfnA9 PRO 73 HG3 0.04 0.08 0.08 -0.04 2.03 2.18 1xfnA9 PRO 73 HD2 0.07 0.14 0.23 -0.04 3.68 4.08 1xfnA9 PRO 73 HD3 0.07 0.19 0.22 -0.04 3.65 4.10 1xfnA9 GLU 74 H 0.04 0.07 -0.35 -0.55 8.60 7.82 1xfnA9 GLU 74 HA -0.15 0.23 0.61 -0.75 4.29 4.22 1xfnA9 GLU 74 HB2 0.08 0.08 0.03 -0.04 2.09 2.25 1xfnA9 GLU 74 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 1xfnA9 GLU 74 HG2 0.17 -0.13 0.04 -0.04 2.34 2.38 1xfnA9 GLU 74 HG3 0.40 0.03 -0.10 -0.04 2.34 2.63 1xfnA9 PHE 75 H -0.03 -0.00 -0.21 -0.55 8.34 7.55 1xfnA9 PHE 75 HA -0.52 0.26 0.89 -0.75 4.62 4.50 1xfnA9 PHE 75 HB2 -1.85 0.02 -0.02 -0.04 3.15 1.26 1xfnA9 PHE 75 HB3 -0.33 0.09 0.21 -0.04 3.06 2.99 1xfnA9 PHE 75 HD2 0.26 -0.00 -0.10 -0.04 7.28 7.40 1xfnA9 PHE 75 HE2 0.41 -0.02 -0.15 -0.04 7.38 7.58 1xfnA9 PHE 75 HZ 0.02 -0.02 -0.14 -0.04 7.32 7.15 1xfnA9 TYR 76 H 0.35 0.20 0.26 -0.55 8.29 8.55 1xfnA9 TYR 76 HA -0.12 0.07 0.39 -0.75 4.56 4.15 1xfnA9 TYR 76 HB2 0.06 0.03 0.16 -0.04 3.06 3.27 1xfnA9 TYR 76 HB3 -0.03 -0.05 0.22 -0.04 2.98 3.08 1xfnA9 TYR 76 HD2 -0.86 -0.02 -0.07 -0.04 7.15 6.15 1xfnA9 TYR 76 HE2 -0.39 0.07 -0.04 -0.04 6.85 6.44 1xfnA9 GLY 77 H -0.02 0.58 -0.02 -0.55 8.43 8.42 1xfnA9 GLY 77 HA2 -0.23 0.05 0.39 -0.51 4.01 3.71 1xfnA9 GLY 77 HA3 -0.12 0.17 0.35 -0.51 4.01 3.90 1xfnA9 LYS 78 H -0.36 0.09 -0.76 -0.55 8.42 6.83 1xfnA9 LYS 78 HA -0.26 0.11 0.54 -0.75 4.32 3.96 1xfnA9 LYS 78 HB2 -1.25 0.14 -0.06 -0.04 1.87 0.66 1xfnA9 LYS 78 HB3 -0.52 -0.06 -0.09 -0.04 1.79 1.08 1xfnA9 LYS 78 HG2 -0.42 0.00 -0.03 -0.04 1.46 0.97 1xfnA9 LYS 78 HG3 -0.71 0.04 0.02 -0.04 1.46 0.78 1xfnA9 LYS 78 HD2 -0.16 -0.03 -0.02 -0.04 1.69 1.44 1xfnA9 LYS 78 HD3 -0.20 -0.01 -0.04 -0.04 1.68 1.40 1xfnA9 LYS 78 HE2 -0.14 0.02 -0.02 -0.04 2.99 2.81 1xfnA9 LYS 78 HE3 -0.11 -0.01 0.01 -0.04 2.99 2.84 1xfnA9 PHE 79 H -0.26 0.64 -0.12 -0.55 8.34 8.05 1xfnA9 PHE 79 HA -0.26 0.03 0.45 -0.75 4.62 4.08 1xfnA9 PHE 79 HB2 -0.38 -0.00 0.02 -0.04 3.15 2.75 1xfnA9 PHE 79 HB3 -0.39 0.12 0.16 -0.04 3.06 2.90 1xfnA9 PHE 79 HD2 -0.31 0.03 -0.18 -0.04 7.28 6.78 1xfnA9 PHE 79 HE2 -0.12 0.05 -0.17 -0.04 7.38 7.09 1xfnA9 PHE 79 HZ -0.02 0.08 -0.50 -0.04 7.32 6.84 1xfnA9 LYS 80 H -0.31 0.61 -0.26 -0.55 8.42 7.91 1xfnA9 LYS 80 HA -0.31 -0.00 0.39 -0.75 4.32 3.64 1xfnA9 LYS 80 HB2 -0.38 0.10 0.06 -0.04 1.87 1.61 1xfnA9 LYS 80 HB3 -0.26 -0.06 0.06 -0.04 1.79 1.49 1xfnA9 LYS 80 HG2 -1.11 0.16 0.05 -0.04 1.46 0.53 1xfnA9 LYS 80 HG3 -0.99 -0.05 -0.03 -0.04 1.46 0.35 1xfnA9 LYS 80 HD2 -0.12 -0.06 -0.05 -0.04 1.69 1.42 1xfnA9 LYS 80 HD3 -0.25 0.04 -0.03 -0.04 1.68 1.40 1xfnA9 LYS 80 HE2 -0.13 -0.08 0.03 -0.04 2.99 2.77 1xfnA9 LYS 80 HE3 -0.01 0.08 0.02 -0.04 2.99 3.03 1xfnA9 GLU 81 H -0.24 0.15 -0.75 -0.55 8.60 7.21 1xfnA9 GLU 81 HA -0.13 0.03 0.28 -0.75 4.29 3.70 1xfnA9 GLU 81 HB2 -0.17 0.18 0.24 -0.04 2.09 2.30 1xfnA9 GLU 81 HB3 -0.14 0.09 0.05 -0.04 1.99 1.95 1xfnA9 GLU 81 HG2 -0.08 -0.02 -0.08 -0.04 2.34 2.12 1xfnA9 GLU 81 HG3 -0.09 -0.02 0.05 -0.04 2.34 2.23 1xfnA9 GLY 82 H -0.23 0.33 -0.32 -0.55 8.43 7.66 1xfnA9 GLY 82 HA2 -0.08 0.15 0.69 -0.51 4.01 4.26 1xfnA9 GLY 82 HA3 -0.14 0.17 0.33 -0.51 4.01 3.86 1xfnA9 VAL 83 H -0.37 0.38 -0.01 -0.55 8.24 7.70 1xfnA9 VAL 83 HA -0.03 -0.06 0.36 -0.75 4.13 3.65 1xfnA9 VAL 83 HB -0.23 -0.00 0.23 -0.04 2.12 2.07 1xfnA9 VAL 83 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 1xfnA9 VAL 83 HG23 -0.85 0.10 0.08 -0.04 0.95 0.24 1xfnA9 ALA 84 H -0.13 0.62 -0.03 -0.55 8.40 8.31 1xfnA9 ALA 84 HA -0.04 0.02 0.25 -0.75 4.34 3.82 1xfnA9 ALA 84 HB3 -0.07 -0.00 0.05 -0.04 1.41 1.34 1xfnA9 SER 85 H -0.07 0.11 -0.64 -0.55 8.46 7.31 1xfnA9 SER 85 HA -0.03 0.03 0.53 -0.75 4.49 4.26 1xfnA9 SER 85 HB2 -0.06 0.33 0.19 -0.04 3.95 4.37 1xfnA9 SER 85 HB3 -0.03 -0.08 0.08 -0.04 3.93 3.85 1xfnA9 GLY 86 H -0.03 0.42 0.09 -0.55 8.43 8.36 1xfnA9 GLY 86 HA2 -0.01 0.09 0.39 -0.51 4.01 3.98 1xfnA9 GLY 86 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.80 1xfnA9 ASN 87 H -0.01 0.44 0.11 -0.55 8.53 8.53 1xfnA9 ASN 87 HA 0.10 -0.14 0.07 -0.75 4.76 4.03 1xfnA9 ASN 87 HB2 0.01 0.22 0.35 -0.04 2.88 3.41 1xfnA9 ASN 87 HB3 0.04 -0.11 0.01 -0.04 2.79 2.69 1xfnA9 ASN 87 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.90 1xfnA9 ASN 87 HD22 -0.04 -0.01 -0.04 -0.04 7.74 7.61 1xfnA9 LEU 88 H 0.02 0.11 -0.07 -0.55 8.37 7.89 1xfnA9 LEU 88 HA 0.03 0.19 0.89 -0.75 4.35 4.70 1xfnA9 LEU 88 HB2 -0.01 0.10 -0.36 -0.04 1.64 1.33 1xfnA9 LEU 88 HB3 -0.05 -0.12 -0.01 -0.04 1.64 1.43 1xfnA9 LEU 88 HG 0.00 0.25 -0.06 -0.04 1.64 1.79 1xfnA9 LEU 88 HD13 0.01 -0.02 0.08 -0.04 0.93 0.96 1xfnA9 LEU 88 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1xfnA9 ASN 89 H 0.03 0.17 0.20 -0.55 8.53 8.39 1xfnA9 ASN 89 HA 0.03 0.11 0.75 -0.75 4.76 4.89 1xfnA9 ASN 89 HB2 0.10 0.18 0.16 -0.04 2.88 3.29 1xfnA9 ASN 89 HB3 0.05 -0.22 0.30 -0.04 2.79 2.89 1xfnA9 ASN 89 HD21 0.06 0.02 0.23 -0.04 7.03 7.30 1xfnA9 ASN 89 HD22 0.05 0.02 0.08 -0.04 7.74 7.85 1xfnA9 THR 90 H 0.08 0.49 0.33 -0.55 8.28 8.64 1xfnA9 THR 90 HA 0.11 0.10 0.51 -0.75 4.39 4.37 1xfnA9 THR 90 HB 0.03 0.10 -0.19 -0.04 4.32 4.23 1xfnA9 THR 90 HG23 0.15 -0.01 -0.17 -0.04 1.22 1.15 1xfnA9 MET 91 H 0.13 0.22 0.18 -0.55 8.47 8.45 1xfnA9 MET 91 HA 0.06 0.27 1.16 -0.75 4.52 5.26 1xfnA9 MET 91 HB2 -0.08 0.06 0.06 -0.04 2.15 2.16 1xfnA9 MET 91 HB3 -0.12 -0.03 0.05 -0.04 2.03 1.89 1xfnA9 MET 91 HG2 -0.01 -0.05 0.12 -0.04 2.63 2.65 1xfnA9 MET 91 HG3 -0.01 0.01 0.09 -0.04 2.56 2.60 1xfnA9 MET 91 HE3 -0.14 0.00 -0.07 -0.04 2.10 1.85 1xfnA9 PHE 92 H -0.33 0.57 0.36 -0.55 8.34 8.40 1xfnA9 PHE 92 HA 0.04 0.16 0.85 -0.75 4.62 4.91 1xfnA9 PHE 92 HB2 0.06 0.02 0.11 -0.04 3.15 3.30 1xfnA9 PHE 92 HB3 0.02 0.05 -0.11 -0.04 3.06 2.99 1xfnA9 PHE 92 HD2 0.07 -0.02 -0.36 -0.04 7.28 6.92 1xfnA9 PHE 92 HE2 0.04 -0.06 -0.13 -0.04 7.38 7.18 1xfnA9 PHE 92 HZ -0.64 -0.06 -0.07 -0.04 7.32 6.52 1xfnA9 GLU 93 H 0.25 0.19 0.21 -0.55 8.60 8.70 1xfnA9 GLU 93 HA 0.07 0.15 1.17 -0.75 4.29 4.93 1xfnA9 GLU 93 HB2 0.07 -0.01 0.08 -0.04 2.09 2.18 1xfnA9 GLU 93 HB3 0.10 -0.01 0.17 -0.04 1.99 2.21 1xfnA9 GLU 93 HG2 0.05 0.03 -0.14 -0.04 2.34 2.24 1xfnA9 GLU 93 HG3 0.04 0.00 -0.05 -0.04 2.34 2.29 1xfnA9 TYR 94 H 0.11 0.73 0.42 -0.55 8.29 9.00 1xfnA9 TYR 94 HA 0.05 0.17 0.91 -0.75 4.56 4.94 1xfnA9 TYR 94 HB2 0.41 0.01 -0.31 -0.04 3.06 3.13 1xfnA9 TYR 94 HB3 -0.20 -0.02 -0.13 -0.04 2.98 2.59 1xfnA9 TYR 94 HD2 -0.70 0.01 -0.14 -0.04 7.15 6.27 1xfnA9 TYR 94 HE2 -0.14 -0.08 -0.07 -0.04 6.85 6.52 1xfnA9 THR 95 H -1.16 0.15 0.13 -0.55 8.28 6.85 1xfnA9 THR 95 HA -0.23 0.21 1.00 -0.75 4.39 4.63 1xfnA9 THR 95 HB -0.45 -0.04 0.09 -0.04 4.32 3.88 1xfnA9 THR 95 HG23 -0.11 0.05 -0.35 -0.04 1.22 0.77 1xfnA9 PHE 96 H -0.00 0.72 0.12 -0.55 8.34 8.62 1xfnA9 PHE 96 HA -0.04 0.06 0.83 -0.75 4.62 4.72 1xfnA9 PHE 96 HB2 0.05 0.03 0.01 -0.04 3.15 3.20 1xfnA9 PHE 96 HB3 0.05 0.02 -0.11 -0.04 3.06 2.97 1xfnA9 PHE 96 HD2 0.07 -0.02 -0.11 -0.04 7.28 7.18 1xfnA9 PHE 96 HE2 -0.10 -0.03 -0.15 -0.04 7.38 7.06 1xfnA9 PHE 96 HZ -0.16 -0.02 -0.15 -0.04 7.32 6.95 1xfnA9 ASP 97 H 0.11 0.09 -0.04 -0.55 8.40 8.02 1xfnA9 ASP 97 HA 0.08 0.34 0.64 -0.75 4.63 4.93 1xfnA9 ASP 97 HB2 0.02 0.41 -0.12 -0.04 2.71 2.99 1xfnA9 ASP 97 HB3 0.01 -0.03 -0.07 -0.04 2.70 2.57 1xfnA9 TYR 98 H 0.15 0.02 0.07 -0.55 8.29 7.98 1xfnA9 TYR 98 HA -0.02 -0.02 0.32 -0.75 4.56 4.09 1xfnA9 TYR 98 HB2 -0.04 -0.09 -0.00 -0.04 3.06 2.89 1xfnA9 TYR 98 HB3 -0.01 0.21 0.13 -0.04 2.98 3.28 1xfnA9 TYR 98 HD2 -0.05 -0.06 0.05 -0.04 7.15 7.05 1xfnA9 TYR 98 HE2 -0.06 0.00 -0.07 -0.04 6.85 6.68 1xfnA9 GLN 99 H -0.03 0.03 -0.17 -0.55 8.47 7.74 1xfnA9 GLN 99 HA -0.09 -0.02 0.26 -0.75 4.36 3.76 1xfnA9 GLN 99 HB2 -0.26 0.26 0.22 -0.04 2.15 2.33 1xfnA9 GLN 99 HB3 -0.15 -0.03 0.04 -0.04 2.02 1.84 1xfnA9 GLN 99 HG2 -0.21 -0.02 -0.10 -0.04 2.40 2.02 1xfnA9 GLN 99 HG3 -0.48 -0.22 -0.68 -0.04 2.39 0.98 1xfnA9 GLN 99 HE21 -1.68 0.11 -0.12 -0.04 6.97 5.25 1xfnA9 GLN 99 HE22 -0.58 -0.01 -0.04 -0.04 7.69 7.02 1xfnA9 MET 100 H -0.00 0.43 -1.21 -0.55 8.47 7.13 1xfnA9 MET 100 HA -0.00 -0.01 0.45 -0.75 4.52 4.21 1xfnA9 MET 100 HB2 0.06 0.02 0.13 -0.04 2.15 2.32 1xfnA9 MET 100 HB3 0.07 0.23 0.15 -0.04 2.03 2.44 1xfnA9 MET 100 HG2 0.04 0.06 0.14 -0.04 2.63 2.83 1xfnA9 MET 100 HG3 0.03 -0.09 0.15 -0.04 2.56 2.60 1xfnA9 MET 100 HE3 0.10 0.01 0.06 -0.04 2.10 2.23 1xfnA9 THR 101 H 0.01 0.06 0.14 -0.55 8.28 7.95 1xfnA9 THR 101 HA 0.00 0.12 0.53 -0.75 4.39 4.28 1xfnA9 THR 101 HB 0.01 0.01 0.15 -0.04 4.32 4.45 1xfnA9 THR 101 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1xfnA9 PRO 102 HA -0.00 0.05 0.26 -0.51 4.44 4.23 1xfnA9 PRO 102 HB2 -0.03 0.00 0.12 -0.04 2.28 2.33 1xfnA9 PRO 102 HB3 -0.03 0.00 0.05 -0.04 2.02 2.00 1xfnA9 PRO 102 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1xfnA9 PRO 102 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1xfnA9 PRO 102 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 1xfnA9 PRO 102 HD3 -0.00 0.16 0.14 -0.04 3.65 3.91 1xfnA9 THR 103 H 0.04 0.77 0.19 -0.55 8.28 8.73 1xfnA9 THR 103 HA 0.03 0.05 0.65 -0.75 4.39 4.36 1xfnA9 THR 103 HB 0.07 0.00 0.04 -0.04 4.32 4.39 1xfnA9 THR 103 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 1xfnA9 LYS 104 H 0.03 0.12 0.16 -0.55 8.42 8.19 1xfnA9 LYS 104 HA -0.03 0.16 0.89 -0.75 4.32 4.58 1xfnA9 LYS 104 HB2 0.02 -0.04 0.05 -0.04 1.87 1.86 1xfnA9 LYS 104 HB3 0.00 0.04 -0.03 -0.04 1.79 1.76 1xfnA9 LYS 104 HG2 -0.04 0.01 -0.19 -0.04 1.46 1.20 1xfnA9 LYS 104 HG3 -0.01 0.05 -0.07 -0.04 1.46 1.39 1xfnA9 LYS 104 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1xfnA9 LYS 104 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1xfnA9 LYS 104 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1xfnA9 LYS 104 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.85 1xfnA9 VAL 105 H 0.01 0.86 0.43 -0.55 8.24 9.00 1xfnA9 VAL 105 HA 0.09 0.03 0.79 -0.75 4.13 4.28 1xfnA9 VAL 105 HB 0.19 0.05 -0.29 -0.04 2.12 2.03 1xfnA9 VAL 105 HG13 0.25 0.02 -0.19 -0.04 0.97 1.00 1xfnA9 VAL 105 HG23 0.17 0.00 -0.07 -0.04 0.95 1.00 1xfnA9 LYS 106 H 0.04 0.69 0.45 -0.55 8.42 9.05 1xfnA9 LYS 106 HA 0.01 0.16 1.21 -0.75 4.32 4.94 1xfnA9 LYS 106 HB2 0.00 -0.12 0.08 -0.04 1.87 1.79 1xfnA9 LYS 106 HB3 -0.02 0.10 0.12 -0.04 1.79 1.94 1xfnA9 LYS 106 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.17 1xfnA9 LYS 106 HG3 -0.01 -0.02 -0.17 -0.04 1.46 1.22 1xfnA9 LYS 106 HD2 -0.04 0.16 -0.10 -0.04 1.69 1.67 1xfnA9 LYS 106 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 1xfnA9 LYS 106 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.85 1xfnA9 LYS 106 HE3 -0.00 -0.13 -0.02 -0.04 2.99 2.80 1xfnA9 VAL 107 H -0.17 0.85 0.42 -0.55 8.24 8.80 1xfnA9 VAL 107 HA 0.03 0.32 1.20 -0.75 4.13 4.93 1xfnA9 VAL 107 HB 0.07 -0.07 -0.18 -0.04 2.12 1.89 1xfnA9 VAL 107 HG13 -0.81 0.02 0.02 -0.04 0.97 0.16 1xfnA9 VAL 107 HG23 0.03 0.00 -0.26 -0.04 0.95 0.67 1xfnA9 HIS 108 H 0.14 0.90 0.36 -0.55 8.41 9.26 1xfnA9 HIS 108 HA -0.02 0.18 1.13 -0.75 4.63 5.18 1xfnA9 HIS 108 HB2 0.06 -0.00 -0.03 -0.04 3.26 3.25 1xfnA9 HIS 108 HB3 0.25 -0.04 0.22 -0.04 3.20 3.59 1xfnA9 HIS 108 HD2 0.09 -0.03 -0.03 -0.04 6.97 6.95 1xfnA9 HIS 108 HE1 0.06 -0.02 -0.11 -0.04 7.75 7.64 1xfnA9 MET 109 H 0.10 0.65 0.33 -0.55 8.47 9.00 1xfnA9 MET 109 HA -0.13 0.26 1.07 -0.75 4.52 4.96 1xfnA9 MET 109 HB2 -0.03 -0.04 -0.03 -0.04 2.15 2.02 1xfnA9 MET 109 HB3 0.00 -0.07 -0.03 -0.04 2.03 1.90 1xfnA9 MET 109 HG2 0.10 -0.03 -0.07 -0.04 2.63 2.59 1xfnA9 MET 109 HG3 0.11 0.30 0.21 -0.04 2.56 3.14 1xfnA9 MET 109 HE3 -0.75 -0.03 -0.06 -0.04 2.10 1.22 1xfnA9 LYS 110 H -0.02 0.26 0.13 -0.55 8.42 8.24 1xfnA9 LYS 110 HA 0.05 0.02 0.77 -0.75 4.32 4.41 1xfnA9 LYS 110 HB2 0.05 0.01 0.04 -0.04 1.87 1.93 1xfnA9 LYS 110 HB3 0.04 0.09 0.05 -0.04 1.79 1.93 1xfnA9 LYS 110 HG2 -0.07 0.01 -0.06 -0.04 1.46 1.29 1xfnA9 LYS 110 HG3 -0.40 0.00 -0.59 -0.04 1.46 0.42 1xfnA9 LYS 110 HD2 -0.30 -0.02 -0.08 -0.04 1.69 1.25 1xfnA9 LYS 110 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.63 1xfnA9 LYS 110 HE2 0.04 0.07 0.00 -0.04 2.99 3.06 1xfnA9 LYS 110 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 1xfnA9 LYS 111 H 0.10 0.11 -0.01 -0.55 8.42 8.07 1xfnA9 LYS 111 HA -0.31 0.05 0.61 -0.75 4.32 3.91 1xfnA9 LYS 111 HB2 0.05 -0.08 -0.15 -0.04 1.87 1.65 1xfnA9 LYS 111 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.73 1xfnA9 LYS 111 HG2 -0.22 0.23 -0.01 -0.04 1.46 1.43 1xfnA9 LYS 111 HG3 -0.55 -0.08 -0.06 -0.04 1.46 0.74 1xfnA9 LYS 111 HD2 -0.06 0.06 -0.03 -0.04 1.69 1.63 1xfnA9 LYS 111 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.49 1xfnA9 LYS 111 HE2 -0.15 -0.06 -0.02 -0.04 2.99 2.72 1xfnA9 LYS 111 HE3 -0.06 0.03 0.00 -0.04 2.99 2.92 1xfnA9 ALA 112 H -0.20 0.42 0.24 -0.55 8.40 8.32 1xfnA9 ALA 112 HA 0.05 0.16 0.68 -0.75 4.34 4.48 1xfnA9 ALA 112 HB3 0.33 0.00 0.08 -0.04 1.41 1.78 1xfnA9 LEU 113 H 0.10 0.20 0.15 -0.55 8.37 8.28 1xfnA9 LEU 113 HA -0.02 0.15 0.87 -0.75 4.35 4.59 1xfnA9 LEU 113 HB2 0.01 -0.16 0.21 -0.04 1.64 1.65 1xfnA9 LEU 113 HB3 -0.00 0.13 -0.07 -0.04 1.64 1.65 1xfnA9 LEU 113 HG 0.04 0.03 -0.11 -0.04 1.64 1.56 1xfnA9 LEU 113 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1xfnA9 LEU 113 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1xfnA9 SER 114 H 0.01 0.16 0.16 -0.55 8.46 8.25 1xfnA9 SER 114 HA 0.02 0.05 0.39 -0.75 4.49 4.20 1xfnA9 SER 114 HB2 0.10 0.23 0.35 -0.04 3.95 4.58 1xfnA9 SER 114 HB3 0.06 0.03 0.16 -0.04 3.93 4.13 1xfnA9 GLY 115 H 0.00 0.09 0.06 -0.55 8.43 8.04 1xfnA9 GLY 115 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1xfnA9 GLY 115 HA3 -0.01 0.24 0.73 -0.51 4.01 4.46 1xfnA9 ASP 116 H -0.02 -0.13 -0.55 -0.55 8.40 7.15 1xfnA9 ASP 116 HA -0.09 0.16 0.24 -0.75 4.63 4.17 1xfnA9 ASP 116 HB2 -0.04 0.05 -0.18 -0.04 2.71 2.50 1xfnA9 ASP 116 HB3 -0.09 0.02 0.13 -0.04 2.70 2.72 1xfnA9 SER 117 H -0.13 0.20 -0.16 -0.55 8.46 7.82 1xfnA9 SER 117 HA -0.19 0.04 0.64 -0.75 4.49 4.23 1xfnA9 SER 117 HB2 -0.20 0.04 -0.21 -0.04 3.95 3.54 1xfnA9 SER 117 HB3 -0.05 -0.05 -0.14 -0.04 3.93 3.65 1xfnA9 TYR 118 H 0.08 0.92 0.40 -0.55 8.29 9.14 1xfnA9 TYR 118 HA -0.05 0.16 0.94 -0.75 4.56 4.86 1xfnA9 TYR 118 HB2 0.01 -0.00 0.04 -0.04 3.06 3.07 1xfnA9 TYR 118 HB3 -0.11 -0.02 -0.12 -0.04 2.98 2.69 1xfnA9 TYR 118 HD2 -0.06 0.02 -0.41 -0.04 7.15 6.66 1xfnA9 TYR 118 HE2 -0.12 -0.10 -0.12 -0.04 6.85 6.47 1xfnA9 TRP 119 H 0.14 0.81 0.32 -0.55 7.97 8.69 1xfnA9 TRP 119 HA -0.27 0.20 1.12 -0.75 4.62 4.92 1xfnA9 TRP 119 HB2 -0.17 0.03 0.16 -0.04 3.23 3.21 1xfnA9 TRP 119 HB3 -0.87 0.00 0.06 -0.04 3.23 2.38 1xfnA9 TRP 119 HD1 -0.03 -0.01 -0.10 -0.04 7.22 7.04 1xfnA9 TRP 119 HE1 0.01 0.02 -0.05 -0.04 10.20 10.14 1xfnA9 TRP 119 HE3 0.01 0.03 -0.13 -0.04 7.59 7.46 1xfnA9 TRP 119 HZ2 0.04 -0.00 -0.04 -0.04 7.44 7.40 1xfnA9 TRP 119 HZ3 0.13 0.01 -0.20 -0.04 7.13 7.02 1xfnA9 TRP 119 HH2 0.06 -0.02 -0.07 -0.04 7.19 7.13 1xfnA9 VAL 120 H -0.30 0.40 0.12 -0.55 8.24 7.91 1xfnA9 VAL 120 HA -0.26 0.26 1.00 -0.75 4.13 4.38 1xfnA9 VAL 120 HB -0.05 -0.04 -0.08 -0.04 2.12 1.90 1xfnA9 VAL 120 HG13 -0.21 -0.03 -0.08 -0.04 0.97 0.62 1xfnA9 VAL 120 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.64 1xfnA9 PHE 121 H -0.19 0.85 0.32 -0.55 8.34 8.77 1xfnA9 PHE 121 HA 0.07 0.00 0.95 -0.75 4.62 4.88 1xfnA9 PHE 121 HB2 0.07 -0.02 0.13 -0.04 3.15 3.29 1xfnA9 PHE 121 HB3 0.06 0.05 0.10 -0.04 3.06 3.24 1xfnA9 PHE 121 HD2 0.05 -0.02 0.04 -0.04 7.28 7.31 1xfnA9 PHE 121 HE2 -0.05 -0.01 -0.05 -0.04 7.38 7.23 1xfnA9 PHE 121 HZ -0.24 -0.02 -0.02 -0.04 7.32 7.00 1xfnA9 VAL 122 H 0.18 0.50 0.37 -0.55 8.24 8.74 1xfnA9 VAL 122 HA 0.11 0.32 1.15 -0.75 4.13 4.96 1xfnA9 VAL 122 HB 0.17 -0.00 0.10 -0.04 2.12 2.34 1xfnA9 VAL 122 HG13 0.17 -0.00 -0.23 -0.04 0.97 0.87 1xfnA9 VAL 122 HG23 0.12 -0.03 0.04 -0.04 0.95 1.05 1xfnA9 LYS 123 H 0.04 0.65 0.39 -0.55 8.42 8.94 1xfnA9 LYS 123 HA -0.09 -0.01 0.33 -0.75 4.32 3.80 1xfnA9 LYS 123 HB2 -0.93 -0.01 0.05 -0.04 1.87 0.94 1xfnA9 LYS 123 HB3 -0.54 0.12 0.16 -0.04 1.79 1.48 1xfnA9 LYS 123 HG2 -0.10 0.01 -0.28 -0.04 1.46 1.05 1xfnA9 LYS 123 HG3 -0.16 0.02 -0.18 -0.04 1.46 1.10 1xfnA9 LYS 123 HD2 -0.13 0.02 -0.14 -0.04 1.69 1.40 1xfnA9 LYS 123 HD3 -0.27 0.02 -0.13 -0.04 1.68 1.26 1xfnA9 LYS 123 HE2 -0.38 -0.02 -0.05 -0.04 2.99 2.50 1xfnA9 LYS 123 HE3 -0.12 -0.00 -0.12 -0.04 2.99 2.71 1xfnA9 ARG 124 H -0.01 0.16 0.12 -0.55 8.46 8.18 1xfnA9 ARG 124 HA 0.09 0.05 0.50 -0.75 4.34 4.23 1xfnA9 ARG 124 HB2 0.28 -0.00 0.17 -0.04 1.90 2.31 1xfnA9 ARG 124 HB3 0.19 0.00 0.23 -0.04 1.80 2.18 1xfnA9 ARG 124 HG2 0.08 -0.01 -0.13 -0.04 1.67 1.56 1xfnA9 ARG 124 HG3 0.11 0.14 0.09 -0.04 1.67 1.96 1xfnA9 ARG 124 HD2 0.12 0.00 0.05 -0.04 3.22 3.34 1xfnA9 ARG 124 HD3 0.10 -0.02 0.02 -0.04 3.22 3.27 1xfnA9 VAL 125 H 0.02 0.09 0.29 -0.55 8.24 8.09 1xfnA9 VAL 125 HA 0.00 0.03 0.13 -0.75 4.13 3.54 1xfnA9 VAL 125 HB 0.02 0.14 -0.21 -0.04 2.12 2.03 1xfnA9 VAL 125 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 1xfnA9 VAL 125 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75