============================================================================= 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 10.880 -3.304 -3.782 -99.200 -91.000 TYR 17 0.840 1.977 -7.441 -3.859 -99.200 -91.000 PHE 37 1.000 -15.840 -9.820 6.884 -99.200 -91.000 PHE 38 1.000 -14.854 -4.328 0.476 -99.200 -91.000 PHE 50 1.000 7.499 0.918 2.052 -99.200 -91.000 TYR 51 0.840 -0.577 1.870 5.862 -99.200 -91.000 PHE 54 1.000 -4.197 3.423 3.789 -99.200 -91.000 PHE 67 1.000 7.055 10.543 3.300 -99.200 -91.000 TYR 69 0.840 9.627 5.366 5.289 -99.200 -91.000 PHE 71 1.000 12.573 1.229 4.862 -99.200 -91.000 TYR 73 0.840 22.501 0.904 10.656 -99.200 -91.000 HIS 83 0.900 1.625 8.924 -7.137 -99.200 -91.000 TYR 93 0.840 -8.504 6.035 -1.287 -99.200 -91.000 TRP 94 1.040 -4.365 1.655 -7.833 -99.200 -91.000 TRP6 94 1.020 -3.448 -0.132 -9.054 -99.200 -91.000 PHE 96 1.000 3.191 4.045 -8.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA13 LEU 26 H 0.12 0.02 0.05 -0.55 8.37 8.02 1xfqA13 LEU 26 HA 0.12 -0.04 0.13 -0.75 4.35 3.79 1xfqA13 LEU 26 HB2 0.31 -0.01 -0.12 -0.04 1.64 1.78 1xfqA13 LEU 26 HB3 0.14 -0.07 -0.01 -0.04 1.64 1.66 1xfqA13 LEU 26 HG 0.13 0.01 -0.00 -0.04 1.64 1.74 1xfqA13 LEU 26 HD13 0.11 0.00 -0.04 -0.04 0.93 0.96 1xfqA13 LEU 26 HD23 0.06 -0.00 0.00 -0.04 0.89 0.91 1xfqA13 ALA 27 H 0.17 0.11 0.01 -0.55 8.40 8.14 1xfqA13 ALA 27 HA 0.21 0.19 0.87 -0.75 4.34 4.85 1xfqA13 ALA 27 HB3 0.22 0.00 0.05 -0.04 1.41 1.64 1xfqA13 PHE 28 H 0.38 0.22 0.12 -0.55 8.34 8.51 1xfqA13 PHE 28 HA 0.06 0.03 0.56 -0.75 4.62 4.52 1xfqA13 PHE 28 HB2 0.05 0.02 0.15 -0.04 3.15 3.33 1xfqA13 PHE 28 HB3 0.04 0.04 -0.01 -0.04 3.06 3.10 1xfqA13 PHE 28 HD2 0.05 0.02 -0.18 -0.04 7.28 7.13 1xfqA13 PHE 28 HE2 0.06 -0.03 -0.10 -0.04 7.38 7.27 1xfqA13 PHE 28 HZ 0.11 0.00 -0.08 -0.04 7.32 7.31 1xfqA13 GLY 29 H -0.05 0.16 0.25 -0.55 8.43 8.25 1xfqA13 GLY 29 HA2 0.06 0.05 0.42 -0.51 4.01 4.03 1xfqA13 GLY 29 HA3 -0.05 0.32 0.52 -0.51 4.01 4.30 1xfqA13 ALA 30 H -0.03 0.33 0.24 -0.55 8.40 8.40 1xfqA13 ALA 30 HA 0.21 0.17 1.10 -0.75 4.34 5.07 1xfqA13 ALA 30 HB3 0.17 0.01 0.05 -0.04 1.41 1.60 1xfqA13 ILE 31 H 0.12 0.58 0.27 -0.55 8.25 8.67 1xfqA13 ILE 31 HA -0.12 0.16 1.30 -0.75 4.18 4.77 1xfqA13 ILE 31 HB -0.26 -0.08 0.07 -0.04 1.89 1.58 1xfqA13 ILE 31 HG12 -0.02 0.30 0.05 -0.04 1.49 1.78 1xfqA13 ILE 31 HG13 0.33 -0.08 -0.09 -0.04 1.21 1.33 1xfqA13 ILE 31 HG23 0.09 0.00 0.15 -0.04 0.93 1.13 1xfqA13 ILE 31 HD13 0.04 -0.04 -0.38 -0.04 0.88 0.46 1xfqA13 GLN 32 H -0.42 0.86 0.45 -0.55 8.47 8.81 1xfqA13 GLN 32 HA -0.57 0.11 1.12 -0.75 4.36 4.26 1xfqA13 GLN 32 HB2 -1.38 0.03 -0.02 -0.04 2.15 0.74 1xfqA13 GLN 32 HB3 -3.91 0.01 0.03 -0.04 2.02 -1.89 1xfqA13 GLN 32 HG2 -0.96 0.06 0.15 -0.04 2.40 1.61 1xfqA13 GLN 32 HG3 -0.51 -0.22 0.26 -0.04 2.39 1.87 1xfqA13 GLN 32 HE21 0.03 0.01 -0.03 -0.04 6.97 6.95 1xfqA13 GLN 32 HE22 -0.31 0.02 -0.01 -0.04 7.69 7.34 1xfqA13 LEU 33 H -0.15 0.63 0.33 -0.55 8.37 8.64 1xfqA13 LEU 33 HA -0.07 -0.08 1.20 -0.75 4.35 4.64 1xfqA13 LEU 33 HB2 0.06 0.24 0.18 -0.04 1.64 2.07 1xfqA13 LEU 33 HB3 0.02 -0.10 0.01 -0.04 1.64 1.52 1xfqA13 LEU 33 HG 0.11 0.11 0.11 -0.04 1.64 1.92 1xfqA13 LEU 33 HD13 0.34 -0.05 -0.22 -0.04 0.93 0.96 1xfqA13 LEU 33 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.79 1xfqA13 ASP 34 H -0.00 0.58 0.40 -0.55 8.40 8.83 1xfqA13 ASP 34 HA -0.02 0.09 1.09 -0.75 4.63 5.04 1xfqA13 ASP 34 HB2 0.21 0.15 0.26 -0.04 2.71 3.29 1xfqA13 ASP 34 HB3 0.15 0.06 0.16 -0.04 2.70 3.03 1xfqA13 GLY 35 H -0.02 0.55 0.10 -0.55 8.43 8.52 1xfqA13 GLY 35 HA2 0.22 0.10 0.26 -0.51 4.01 4.08 1xfqA13 GLY 35 HA3 0.24 0.04 0.19 -0.51 4.01 3.96 1xfqA13 ASP 36 H 0.10 -0.09 -0.84 -0.55 8.40 7.02 1xfqA13 ASP 36 HA 0.08 0.20 0.64 -0.75 4.63 4.79 1xfqA13 ASP 36 HB2 0.25 0.01 0.02 -0.04 2.71 2.94 1xfqA13 ASP 36 HB3 0.01 -0.09 -0.02 -0.04 2.70 2.56 1xfqA13 GLY 37 H 0.03 -0.07 0.01 -0.55 8.43 7.85 1xfqA13 GLY 37 HA2 0.12 0.02 0.18 -0.51 4.01 3.81 1xfqA13 GLY 37 HA3 0.05 0.24 0.84 -0.51 4.01 4.62 1xfqA13 ASN 38 H -0.02 0.06 0.27 -0.55 8.53 8.29 1xfqA13 ASN 38 HA -0.06 0.22 0.89 -0.75 4.76 5.05 1xfqA13 ASN 38 HB2 -0.34 -0.13 0.03 -0.04 2.88 2.40 1xfqA13 ASN 38 HB3 -0.20 0.54 0.01 -0.04 2.79 3.11 1xfqA13 ASN 38 HD21 -0.52 -0.17 -0.19 -0.04 7.03 6.11 1xfqA13 ASN 38 HD22 -0.41 0.25 -0.37 -0.04 7.74 7.17 1xfqA13 ILE 39 H -0.04 0.34 0.33 -0.55 8.25 8.33 1xfqA13 ILE 39 HA -0.02 0.03 0.91 -0.75 4.18 4.35 1xfqA13 ILE 39 HB -0.02 -0.09 0.33 -0.04 1.89 2.06 1xfqA13 ILE 39 HG12 -0.01 0.00 0.01 -0.04 1.49 1.46 1xfqA13 ILE 39 HG13 -0.00 0.05 -0.12 -0.04 1.21 1.09 1xfqA13 ILE 39 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.68 1xfqA13 ILE 39 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 1xfqA13 LEU 40 H -0.07 0.33 0.42 -0.55 8.37 8.51 1xfqA13 LEU 40 HA -0.01 0.20 0.73 -0.75 4.35 4.52 1xfqA13 LEU 40 HB2 -0.02 -0.06 -0.02 -0.04 1.64 1.50 1xfqA13 LEU 40 HB3 -0.13 0.07 0.10 -0.04 1.64 1.64 1xfqA13 LEU 40 HG -0.05 -0.00 -0.17 -0.04 1.64 1.38 1xfqA13 LEU 40 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1xfqA13 LEU 40 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.75 1xfqA13 GLN 41 H -0.14 0.56 0.33 -0.55 8.47 8.67 1xfqA13 GLN 41 HA -0.01 0.17 0.94 -0.75 4.36 4.71 1xfqA13 GLN 41 HB2 -0.08 0.10 -0.14 -0.04 2.15 1.99 1xfqA13 GLN 41 HB3 -0.26 -0.05 0.14 -0.04 2.02 1.80 1xfqA13 GLN 41 HG2 -0.05 -0.05 -0.31 -0.04 2.40 1.95 1xfqA13 GLN 41 HG3 0.00 0.04 -0.02 -0.04 2.39 2.37 1xfqA13 GLN 41 HE21 0.15 0.02 -0.03 -0.04 6.97 7.07 1xfqA13 GLN 41 HE22 0.11 -0.02 -0.07 -0.04 7.69 7.67 1xfqA13 TYR 42 H 0.10 0.25 0.11 -0.55 8.29 8.20 1xfqA13 TYR 42 HA -0.02 0.12 0.99 -0.75 4.56 4.89 1xfqA13 TYR 42 HB2 -0.02 -0.03 -0.05 -0.04 3.06 2.92 1xfqA13 TYR 42 HB3 -0.00 0.01 0.16 -0.04 2.98 3.10 1xfqA13 TYR 42 HD2 0.01 -0.07 -0.14 -0.04 7.15 6.92 1xfqA13 TYR 42 HE2 0.02 -0.00 -0.10 -0.04 6.85 6.73 1xfqA13 ASN 43 H -0.16 0.54 0.15 -0.55 8.53 8.51 1xfqA13 ASN 43 HA 0.03 0.03 0.61 -0.75 4.76 4.66 1xfqA13 ASN 43 HB2 0.03 0.10 0.35 -0.04 2.88 3.32 1xfqA13 ASN 43 HB3 0.03 -0.02 0.06 -0.04 2.79 2.82 1xfqA13 ASN 43 HD21 0.23 0.50 0.18 -0.04 7.03 7.90 1xfqA13 ASN 43 HD22 0.29 -0.06 -0.03 -0.04 7.74 7.91 1xfqA13 ALA 44 H 0.10 0.26 0.16 -0.55 8.40 8.37 1xfqA13 ALA 44 HA 0.05 0.24 0.73 -0.75 4.34 4.61 1xfqA13 ALA 44 HB3 0.29 -0.01 0.00 -0.04 1.41 1.65 1xfqA13 ALA 45 H 0.08 0.11 0.07 -0.55 8.40 8.12 1xfqA13 ALA 45 HA 0.04 0.14 0.51 -0.75 4.34 4.28 1xfqA13 ALA 45 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 1xfqA13 GLU 46 H 0.03 0.19 0.04 -0.55 8.60 8.31 1xfqA13 GLU 46 HA 0.04 -0.01 0.53 -0.75 4.29 4.10 1xfqA13 GLU 46 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 1xfqA13 GLU 46 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 1xfqA13 GLU 46 HG2 0.03 0.05 0.03 -0.04 2.34 2.40 1xfqA13 GLU 46 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 1xfqA13 GLY 47 H 0.03 0.12 0.27 -0.55 8.43 8.31 1xfqA13 GLY 47 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 1xfqA13 GLY 47 HA3 0.02 0.17 0.66 -0.51 4.01 4.35 1xfqA13 ASP 48 H 0.04 0.16 0.11 -0.55 8.40 8.16 1xfqA13 ASP 48 HA 0.03 0.12 0.77 -0.75 4.63 4.79 1xfqA13 ASP 48 HB2 0.04 0.18 0.11 -0.04 2.71 3.00 1xfqA13 ASP 48 HB3 0.05 -0.05 0.21 -0.04 2.70 2.87 1xfqA13 ILE 49 H 0.02 0.19 0.10 -0.55 8.25 8.02 1xfqA13 ILE 49 HA 0.02 0.24 0.77 -0.75 4.18 4.46 1xfqA13 ILE 49 HB 0.01 0.01 0.22 -0.04 1.89 2.09 1xfqA13 ILE 49 HG12 0.02 0.05 0.10 -0.04 1.49 1.61 1xfqA13 ILE 49 HG13 0.01 -0.01 -0.02 -0.04 1.21 1.15 1xfqA13 ILE 49 HG23 0.02 0.02 -0.19 -0.04 0.93 0.73 1xfqA13 ILE 49 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 1xfqA13 THR 50 H 0.02 0.09 -0.32 -0.55 8.28 7.52 1xfqA13 THR 50 HA 0.01 0.22 0.90 -0.75 4.39 4.77 1xfqA13 THR 50 HB 0.02 -0.01 0.02 -0.04 4.32 4.30 1xfqA13 THR 50 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 1xfqA13 GLY 51 H 0.00 0.16 0.07 -0.55 8.43 8.12 1xfqA13 GLY 51 HA2 0.00 0.20 0.80 -0.51 4.01 4.50 1xfqA13 GLY 51 HA3 -0.00 0.03 0.30 -0.51 4.01 3.83 1xfqA13 ARG 52 H -0.01 0.28 0.02 -0.55 8.46 8.20 1xfqA13 ARG 52 HA -0.02 0.11 0.84 -0.75 4.34 4.51 1xfqA13 ARG 52 HB2 -0.04 -0.00 0.10 -0.04 1.90 1.93 1xfqA13 ARG 52 HB3 -0.06 0.01 -0.01 -0.04 1.80 1.71 1xfqA13 ARG 52 HG2 -0.02 0.03 -0.10 -0.04 1.67 1.54 1xfqA13 ARG 52 HG3 -0.01 0.02 -0.12 -0.04 1.67 1.53 1xfqA13 ARG 52 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1xfqA13 ARG 52 HD3 -0.07 -0.00 -0.02 -0.04 3.22 3.08 1xfqA13 ASP 53 H -0.02 0.14 0.10 -0.55 8.40 8.07 1xfqA13 ASP 53 HA -0.02 0.14 0.22 -0.75 4.63 4.22 1xfqA13 ASP 53 HB2 -0.02 0.05 0.05 -0.04 2.71 2.75 1xfqA13 ASP 53 HB3 -0.02 0.06 0.10 -0.04 2.70 2.80 1xfqA13 PRO 54 HA -0.04 0.39 0.41 -0.51 4.44 4.70 1xfqA13 PRO 54 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 1xfqA13 PRO 54 HB3 -0.02 -0.00 0.23 -0.04 2.02 2.19 1xfqA13 PRO 54 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1xfqA13 PRO 54 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 1xfqA13 PRO 54 HD2 -0.02 0.09 0.11 -0.04 3.68 3.81 1xfqA13 PRO 54 HD3 -0.02 0.12 0.18 -0.04 3.65 3.89 1xfqA13 LYS 55 H -0.03 0.10 -0.89 -0.55 8.42 7.04 1xfqA13 LYS 55 HA -0.04 0.21 0.57 -0.75 4.32 4.31 1xfqA13 LYS 55 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.79 1xfqA13 LYS 55 HB3 -0.03 0.03 0.13 -0.04 1.79 1.88 1xfqA13 LYS 55 HG2 -0.03 0.06 -0.11 -0.04 1.46 1.33 1xfqA13 LYS 55 HG3 -0.03 -0.08 -0.09 -0.04 1.46 1.22 1xfqA13 LYS 55 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 1xfqA13 LYS 55 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 1xfqA13 LYS 55 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1xfqA13 LYS 55 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1xfqA13 GLN 56 H -0.04 0.11 -0.92 -0.55 8.47 7.08 1xfqA13 GLN 56 HA -0.04 0.23 0.87 -0.75 4.36 4.67 1xfqA13 GLN 56 HB2 -0.05 -0.21 0.17 -0.04 2.15 2.02 1xfqA13 GLN 56 HB3 -0.05 0.02 0.04 -0.04 2.02 1.99 1xfqA13 GLN 56 HG2 -0.03 0.06 -0.11 -0.04 2.40 2.27 1xfqA13 GLN 56 HG3 -0.04 -0.08 -0.37 -0.04 2.39 1.86 1xfqA13 GLN 56 HE21 -0.04 0.43 0.06 -0.04 6.97 7.38 1xfqA13 GLN 56 HE22 -0.05 -0.09 0.00 -0.04 7.69 7.52 1xfqA13 VAL 57 H -0.06 -0.02 0.11 -0.55 8.24 7.73 1xfqA13 VAL 57 HA -0.04 0.24 0.83 -0.75 4.13 4.41 1xfqA13 VAL 57 HB -0.03 -0.02 0.00 -0.04 2.12 2.03 1xfqA13 VAL 57 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 1xfqA13 VAL 57 HG23 -0.08 -0.02 0.03 -0.04 0.95 0.84 1xfqA13 ILE 58 H -0.08 -0.03 0.15 -0.55 8.25 7.73 1xfqA13 ILE 58 HA -0.04 0.06 0.48 -0.75 4.18 3.92 1xfqA13 ILE 58 HB -0.18 -0.02 0.09 -0.04 1.89 1.74 1xfqA13 ILE 58 HG12 -0.03 0.11 -0.01 -0.04 1.49 1.52 1xfqA13 ILE 58 HG13 -0.02 -0.06 0.02 -0.04 1.21 1.12 1xfqA13 ILE 58 HG23 -0.10 0.00 -0.10 -0.04 0.93 0.70 1xfqA13 ILE 58 HD13 -0.10 0.01 0.01 -0.04 0.88 0.76 1xfqA13 GLY 59 H -0.02 0.15 0.12 -0.55 8.43 8.14 1xfqA13 GLY 59 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 1xfqA13 GLY 59 HA3 -0.02 0.08 0.46 -0.51 4.01 4.02 1xfqA13 LYS 60 H -0.03 0.03 -0.25 -0.55 8.42 7.62 1xfqA13 LYS 60 HA -0.03 0.13 0.56 -0.75 4.32 4.23 1xfqA13 LYS 60 HB2 -0.03 0.15 0.02 -0.04 1.87 1.96 1xfqA13 LYS 60 HB3 -0.03 -0.19 0.33 -0.04 1.79 1.86 1xfqA13 LYS 60 HG2 -0.03 0.04 0.11 -0.04 1.46 1.55 1xfqA13 LYS 60 HG3 -0.06 -0.18 0.02 -0.04 1.46 1.21 1xfqA13 LYS 60 HD2 -0.02 -0.08 -0.05 -0.04 1.69 1.50 1xfqA13 LYS 60 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.65 1xfqA13 LYS 60 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1xfqA13 LYS 60 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 1xfqA13 ASN 61 H -0.00 0.31 0.14 -0.55 8.53 8.43 1xfqA13 ASN 61 HA -0.22 0.01 0.60 -0.75 4.76 4.40 1xfqA13 ASN 61 HB2 0.04 0.06 0.07 -0.04 2.88 3.02 1xfqA13 ASN 61 HB3 0.10 -0.05 0.04 -0.04 2.79 2.84 1xfqA13 ASN 61 HD21 0.03 -0.01 0.02 -0.04 7.03 7.02 1xfqA13 ASN 61 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.68 1xfqA13 PHE 62 H -0.25 0.22 -0.11 -0.55 8.34 7.65 1xfqA13 PHE 62 HA -0.01 0.08 0.64 -0.75 4.62 4.58 1xfqA13 PHE 62 HB2 -0.05 0.07 -0.14 -0.04 3.15 2.98 1xfqA13 PHE 62 HB3 -0.08 0.06 0.17 -0.04 3.06 3.17 1xfqA13 PHE 62 HD2 -0.00 0.09 0.11 -0.04 7.28 7.44 1xfqA13 PHE 62 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1xfqA13 PHE 62 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 1xfqA13 PHE 63 H -0.03 0.19 0.05 -0.55 8.34 8.00 1xfqA13 PHE 63 HA -0.06 0.15 0.38 -0.75 4.62 4.34 1xfqA13 PHE 63 HB2 -0.14 0.02 0.06 -0.04 3.15 3.05 1xfqA13 PHE 63 HB3 -0.08 0.04 0.15 -0.04 3.06 3.13 1xfqA13 PHE 63 HD2 -0.05 0.03 -0.02 -0.04 7.28 7.19 1xfqA13 PHE 63 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.30 1xfqA13 PHE 63 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 1xfqA13 LYS 64 H -0.62 0.09 -0.51 -0.55 8.42 6.82 1xfqA13 LYS 64 HA -0.09 0.24 0.89 -0.75 4.32 4.61 1xfqA13 LYS 64 HB2 -0.75 -0.02 -0.00 -0.04 1.87 1.06 1xfqA13 LYS 64 HB3 -0.13 0.02 0.05 -0.04 1.79 1.68 1xfqA13 LYS 64 HG2 -0.24 -0.10 -0.27 -0.04 1.46 0.81 1xfqA13 LYS 64 HG3 -0.17 0.02 -0.04 -0.04 1.46 1.22 1xfqA13 LYS 64 HD2 -0.06 0.20 0.01 -0.04 1.69 1.80 1xfqA13 LYS 64 HD3 -0.07 -0.00 -0.04 -0.04 1.68 1.53 1xfqA13 LYS 64 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 1xfqA13 LYS 64 HE3 -0.04 -0.10 0.09 -0.04 2.99 2.90 1xfqA13 ASP 65 H 0.01 0.19 0.04 -0.55 8.40 8.09 1xfqA13 ASP 65 HA 0.06 0.05 0.35 -0.75 4.63 4.33 1xfqA13 ASP 65 HB2 0.21 -0.03 -0.16 -0.04 2.71 2.69 1xfqA13 ASP 65 HB3 0.33 0.20 0.06 -0.04 2.70 3.25 1xfqA13 VAL 66 H 0.13 0.77 -0.01 -0.55 8.24 8.58 1xfqA13 VAL 66 HA 0.07 0.11 0.21 -0.75 4.13 3.77 1xfqA13 VAL 66 HB 0.04 0.12 0.06 -0.04 2.12 2.29 1xfqA13 VAL 66 HG13 0.04 0.01 0.01 -0.04 0.97 0.98 1xfqA13 VAL 66 HG23 0.03 -0.05 -0.40 -0.04 0.95 0.50 1xfqA13 ALA 67 H 0.08 0.03 -0.15 -0.55 8.40 7.82 1xfqA13 ALA 67 HA 0.03 0.23 0.88 -0.75 4.34 4.72 1xfqA13 ALA 67 HB3 0.03 -0.00 0.00 -0.04 1.41 1.39 1xfqA13 PRO 68 HA -0.01 0.06 0.56 -0.51 4.44 4.54 1xfqA13 PRO 68 HB2 -0.03 0.05 0.07 -0.04 2.28 2.33 1xfqA13 PRO 68 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 1xfqA13 PRO 68 HG2 0.04 0.06 0.17 -0.04 2.03 2.25 1xfqA13 PRO 68 HG3 -0.09 0.04 0.10 -0.04 2.03 2.04 1xfqA13 PRO 68 HD2 0.07 -0.31 0.22 -0.04 3.68 3.63 1xfqA13 PRO 68 HD3 0.00 0.14 0.12 -0.04 3.65 3.87 1xfqA13 CYS 69 H 0.00 0.27 0.19 -0.55 8.50 8.41 1xfqA13 CYS 69 HA 0.02 0.20 0.89 -0.75 4.58 4.93 1xfqA13 CYS 69 HB2 0.04 -0.07 -0.04 -0.04 2.97 2.85 1xfqA13 CYS 69 HB3 0.03 0.09 -0.28 -0.04 2.97 2.78 1xfqA13 THR 70 H 0.01 0.26 0.03 -0.55 8.28 8.03 1xfqA13 THR 70 HA -0.02 0.18 0.59 -0.75 4.39 4.38 1xfqA13 THR 70 HB -0.02 -0.05 0.23 -0.04 4.32 4.43 1xfqA13 THR 70 HG23 -0.03 0.02 0.01 -0.04 1.22 1.18 1xfqA13 ASP 71 H 0.00 0.51 -0.57 -0.55 8.40 7.79 1xfqA13 ASP 71 HA 0.10 0.02 0.44 -0.75 4.63 4.43 1xfqA13 ASP 71 HB2 0.08 0.01 -0.03 -0.04 2.71 2.72 1xfqA13 ASP 71 HB3 0.02 0.07 0.12 -0.04 2.70 2.88 1xfqA13 SER 72 H -0.31 0.30 0.24 -0.55 8.46 8.14 1xfqA13 SER 72 HA -0.22 0.26 0.81 -0.75 4.49 4.60 1xfqA13 SER 72 HB2 -0.15 0.06 -0.22 -0.04 3.95 3.60 1xfqA13 SER 72 HB3 -0.27 -0.07 0.05 -0.04 3.93 3.61 1xfqA13 PRO 73 HA -0.53 -0.03 0.42 -0.51 4.44 3.78 1xfqA13 PRO 73 HB2 -0.18 0.09 0.20 -0.04 2.28 2.34 1xfqA13 PRO 73 HB3 -0.16 0.01 0.09 -0.04 2.02 1.92 1xfqA13 PRO 73 HG2 -0.11 0.08 0.05 -0.04 2.03 2.01 1xfqA13 PRO 73 HG3 -0.12 0.02 0.00 -0.04 2.03 1.89 1xfqA13 PRO 73 HD2 -0.18 0.14 0.09 -0.04 3.68 3.69 1xfqA13 PRO 73 HD3 -0.17 0.23 0.12 -0.04 3.65 3.78 1xfqA13 GLU 74 H -0.70 0.71 -0.15 -0.55 8.60 7.91 1xfqA13 GLU 74 HA -0.43 0.13 0.43 -0.75 4.29 3.68 1xfqA13 GLU 74 HB2 -0.19 -0.14 0.13 -0.04 2.09 1.85 1xfqA13 GLU 74 HB3 -0.29 0.03 -0.01 -0.04 1.99 1.68 1xfqA13 GLU 74 HG2 -0.38 0.12 -0.03 -0.04 2.34 2.02 1xfqA13 GLU 74 HG3 -0.14 0.00 0.01 -0.04 2.34 2.17 1xfqA13 PHE 75 H -0.14 0.08 0.03 -0.55 8.34 7.75 1xfqA13 PHE 75 HA -0.47 0.28 0.59 -0.75 4.62 4.25 1xfqA13 PHE 75 HB2 -0.03 -0.04 -0.05 -0.04 3.15 2.99 1xfqA13 PHE 75 HB3 -0.09 -0.01 0.08 -0.04 3.06 3.00 1xfqA13 PHE 75 HD2 -0.10 -0.02 -0.09 -0.04 7.28 7.02 1xfqA13 PHE 75 HE2 0.19 0.01 -0.08 -0.04 7.38 7.45 1xfqA13 PHE 75 HZ 0.36 -0.01 -0.08 -0.04 7.32 7.55 1xfqA13 TYR 76 H -0.12 0.05 -0.15 -0.55 8.29 7.53 1xfqA13 TYR 76 HA -0.08 0.05 0.33 -0.75 4.56 4.11 1xfqA13 TYR 76 HB2 -0.17 0.03 0.06 -0.04 3.06 2.94 1xfqA13 TYR 76 HB3 -0.06 -0.14 -0.07 -0.04 2.98 2.67 1xfqA13 TYR 76 HD2 -0.18 -0.08 -0.13 -0.04 7.15 6.72 1xfqA13 TYR 76 HE2 -0.29 -0.00 -0.04 -0.04 6.85 6.47 1xfqA13 GLY 77 H 0.07 0.17 0.05 -0.55 8.43 8.17 1xfqA13 GLY 77 HA2 -0.18 0.20 0.86 -0.51 4.01 4.38 1xfqA13 GLY 77 HA3 -0.09 0.11 0.26 -0.51 4.01 3.78 1xfqA13 LYS 78 H -0.03 0.26 0.01 -0.55 8.42 8.10 1xfqA13 LYS 78 HA -0.01 0.06 0.28 -0.75 4.32 3.90 1xfqA13 LYS 78 HB2 -0.03 0.33 0.10 -0.04 1.87 2.23 1xfqA13 LYS 78 HB3 -0.04 -0.09 0.18 -0.04 1.79 1.80 1xfqA13 LYS 78 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.43 1xfqA13 LYS 78 HG3 -0.00 -0.03 -0.22 -0.04 1.46 1.17 1xfqA13 LYS 78 HD2 0.02 0.05 -0.11 -0.04 1.69 1.61 1xfqA13 LYS 78 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1xfqA13 LYS 78 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1xfqA13 LYS 78 HE3 0.06 0.01 -0.05 -0.04 2.99 2.97 1xfqA13 PHE 79 H 0.10 0.11 -0.30 -0.55 8.34 7.70 1xfqA13 PHE 79 HA -0.22 0.13 -0.02 -0.75 4.62 3.75 1xfqA13 PHE 79 HB2 -0.34 -0.12 -0.02 -0.04 3.15 2.63 1xfqA13 PHE 79 HB3 -0.23 0.05 -0.05 -0.04 3.06 2.79 1xfqA13 PHE 79 HD2 -0.30 -0.01 -0.15 -0.04 7.28 6.78 1xfqA13 PHE 79 HE2 -0.16 0.06 -0.14 -0.04 7.38 7.10 1xfqA13 PHE 79 HZ -0.11 0.05 -0.13 -0.04 7.32 7.09 1xfqA13 LYS 80 H 0.02 0.00 -0.47 -0.55 8.42 7.42 1xfqA13 LYS 80 HA -0.08 0.20 0.44 -0.75 4.32 4.13 1xfqA13 LYS 80 HB2 0.01 -0.05 0.02 -0.04 1.87 1.80 1xfqA13 LYS 80 HB3 -0.00 0.08 -0.03 -0.04 1.79 1.80 1xfqA13 LYS 80 HG2 0.05 0.07 -0.04 -0.04 1.46 1.51 1xfqA13 LYS 80 HG3 0.08 0.08 -0.05 -0.04 1.46 1.53 1xfqA13 LYS 80 HD2 0.19 -0.21 -0.14 -0.04 1.69 1.48 1xfqA13 LYS 80 HD3 0.10 0.00 -0.06 -0.04 1.68 1.67 1xfqA13 LYS 80 HE2 0.21 -0.03 -0.11 -0.04 2.99 3.02 1xfqA13 LYS 80 HE3 0.11 0.08 -0.07 -0.04 2.99 3.06 1xfqA13 GLU 81 H -0.07 0.09 -0.12 -0.55 8.60 7.96 1xfqA13 GLU 81 HA -0.07 0.13 0.52 -0.75 4.29 4.12 1xfqA13 GLU 81 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 1xfqA13 GLU 81 HB3 -0.06 0.08 0.07 -0.04 1.99 2.03 1xfqA13 GLU 81 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.29 1xfqA13 GLU 81 HG3 -0.05 -0.01 -0.03 -0.04 2.34 2.21 1xfqA13 GLY 82 H -0.20 0.64 -0.16 -0.55 8.43 8.17 1xfqA13 GLY 82 HA2 -0.22 0.03 0.15 -0.51 4.01 3.47 1xfqA13 GLY 82 HA3 -0.41 0.08 0.15 -0.51 4.01 3.32 1xfqA13 VAL 83 H -0.42 0.29 -0.44 -0.55 8.24 7.12 1xfqA13 VAL 83 HA -0.43 0.00 0.37 -0.75 4.13 3.32 1xfqA13 VAL 83 HB -0.20 0.08 0.17 -0.04 2.12 2.13 1xfqA13 VAL 83 HG13 0.03 0.01 -0.07 -0.04 0.97 0.91 1xfqA13 VAL 83 HG23 -0.56 0.07 0.06 -0.04 0.95 0.48 1xfqA13 ALA 84 H -0.12 0.26 -0.15 -0.55 8.40 7.84 1xfqA13 ALA 84 HA -0.02 0.11 0.22 -0.75 4.34 3.91 1xfqA13 ALA 84 HB3 -0.03 0.00 0.08 -0.04 1.41 1.43 1xfqA13 SER 85 H -0.08 0.53 -0.11 -0.55 8.46 8.26 1xfqA13 SER 85 HA -0.02 0.09 0.61 -0.75 4.49 4.42 1xfqA13 SER 85 HB2 -0.04 -0.05 0.08 -0.04 3.95 3.90 1xfqA13 SER 85 HB3 -0.06 -0.04 -0.01 -0.04 3.93 3.77 1xfqA13 GLY 86 H -0.04 0.17 -0.60 -0.55 8.43 7.40 1xfqA13 GLY 86 HA2 0.14 0.07 0.32 -0.51 4.01 4.03 1xfqA13 GLY 86 HA3 0.05 0.10 0.44 -0.51 4.01 4.10 1xfqA13 ASN 87 H -0.04 0.18 -0.19 -0.55 8.53 7.93 1xfqA13 ASN 87 HA 0.08 0.20 0.78 -0.75 4.76 5.07 1xfqA13 ASN 87 HB2 0.02 -0.02 0.12 -0.04 2.88 2.96 1xfqA13 ASN 87 HB3 0.02 0.12 -0.21 -0.04 2.79 2.68 1xfqA13 ASN 87 HD21 0.01 0.03 -0.06 -0.04 7.03 6.97 1xfqA13 ASN 87 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.60 1xfqA13 LEU 88 H -0.08 0.24 -0.10 -0.55 8.37 7.89 1xfqA13 LEU 88 HA -0.15 0.06 0.39 -0.75 4.35 3.89 1xfqA13 LEU 88 HB2 -1.07 0.13 -0.15 -0.04 1.64 0.52 1xfqA13 LEU 88 HB3 -0.45 -0.06 0.03 -0.04 1.64 1.12 1xfqA13 LEU 88 HG -0.36 -0.07 -0.06 -0.04 1.64 1.11 1xfqA13 LEU 88 HD13 -0.83 -0.03 -0.15 -0.04 0.93 -0.12 1xfqA13 LEU 88 HD23 -0.08 0.02 -0.22 -0.04 0.89 0.57 1xfqA13 ASN 89 H 0.01 0.49 0.24 -0.55 8.53 8.72 1xfqA13 ASN 89 HA 0.02 0.44 0.47 -0.75 4.76 4.94 1xfqA13 ASN 89 HB2 0.05 0.03 0.19 -0.04 2.88 3.11 1xfqA13 ASN 89 HB3 0.06 -0.12 -0.05 -0.04 2.79 2.64 1xfqA13 ASN 89 HD21 0.05 -0.04 -0.16 -0.04 7.03 6.84 1xfqA13 ASN 89 HD22 0.05 -0.02 0.04 -0.04 7.74 7.77 1xfqA13 THR 90 H 0.08 0.40 0.23 -0.55 8.28 8.43 1xfqA13 THR 90 HA 0.12 0.20 1.01 -0.75 4.39 4.96 1xfqA13 THR 90 HB 0.12 0.04 -0.01 -0.04 4.32 4.43 1xfqA13 THR 90 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 1xfqA13 MET 91 H 0.11 0.20 0.19 -0.55 8.47 8.42 1xfqA13 MET 91 HA 0.09 0.50 0.99 -0.75 4.52 5.35 1xfqA13 MET 91 HB2 -0.06 0.01 0.06 -0.04 2.15 2.11 1xfqA13 MET 91 HB3 -0.20 0.03 0.08 -0.04 2.03 1.90 1xfqA13 MET 91 HG2 -0.08 0.02 0.02 -0.04 2.63 2.54 1xfqA13 MET 91 HG3 0.01 -0.06 0.15 -0.04 2.56 2.62 1xfqA13 MET 91 HE3 -0.05 0.01 -0.07 -0.04 2.10 1.95 1xfqA13 PHE 92 H 0.14 0.58 0.25 -0.55 8.34 8.75 1xfqA13 PHE 92 HA 0.04 0.15 0.91 -0.75 4.62 4.97 1xfqA13 PHE 92 HB2 0.05 -0.02 -0.26 -0.04 3.15 2.88 1xfqA13 PHE 92 HB3 0.06 -0.03 -0.00 -0.04 3.06 3.05 1xfqA13 PHE 92 HD2 0.13 -0.03 -0.23 -0.04 7.28 7.10 1xfqA13 PHE 92 HE2 0.24 -0.01 -0.05 -0.04 7.38 7.51 1xfqA13 PHE 92 HZ 0.10 -0.00 -0.01 -0.04 7.32 7.36 1xfqA13 GLU 93 H -0.43 0.18 0.13 -0.55 8.60 7.94 1xfqA13 GLU 93 HA 0.02 0.23 1.03 -0.75 4.29 4.82 1xfqA13 GLU 93 HB2 -0.19 -0.03 0.22 -0.04 2.09 2.05 1xfqA13 GLU 93 HB3 -0.06 0.04 0.05 -0.04 1.99 1.99 1xfqA13 GLU 93 HG2 -0.13 -0.07 0.04 -0.04 2.34 2.13 1xfqA13 GLU 93 HG3 -0.10 0.01 0.04 -0.04 2.34 2.25 1xfqA13 TYR 94 H 0.23 0.72 0.31 -0.55 8.29 9.00 1xfqA13 TYR 94 HA 0.13 0.16 0.87 -0.75 4.56 4.97 1xfqA13 TYR 94 HB2 0.43 -0.03 -0.09 -0.04 3.06 3.33 1xfqA13 TYR 94 HB3 0.23 -0.07 0.15 -0.04 2.98 3.25 1xfqA13 TYR 94 HD2 -0.00 -0.07 -0.09 -0.04 7.15 6.95 1xfqA13 TYR 94 HE2 -0.62 -0.04 -0.04 -0.04 6.85 6.11 1xfqA13 THR 95 H -0.22 0.23 0.14 -0.55 8.28 7.89 1xfqA13 THR 95 HA -0.01 0.29 0.97 -0.75 4.39 4.88 1xfqA13 THR 95 HB -0.11 0.02 0.07 -0.04 4.32 4.26 1xfqA13 THR 95 HG23 0.03 -0.07 -0.23 -0.04 1.22 0.90 1xfqA13 PHE 96 H 0.20 0.68 0.18 -0.55 8.34 8.84 1xfqA13 PHE 96 HA -0.13 0.12 0.70 -0.75 4.62 4.56 1xfqA13 PHE 96 HB2 0.07 -0.09 0.20 -0.04 3.15 3.29 1xfqA13 PHE 96 HB3 0.06 0.03 0.09 -0.04 3.06 3.19 1xfqA13 PHE 96 HD2 0.14 0.10 0.09 -0.04 7.28 7.57 1xfqA13 PHE 96 HE2 0.29 -0.03 -0.02 -0.04 7.38 7.58 1xfqA13 PHE 96 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.17 1xfqA13 ASP 97 H 0.12 -0.09 -0.16 -0.55 8.40 7.73 1xfqA13 ASP 97 HA 0.07 -0.02 0.28 -0.75 4.63 4.21 1xfqA13 ASP 97 HB2 0.01 -0.01 -0.21 -0.04 2.71 2.46 1xfqA13 ASP 97 HB3 0.06 0.29 0.10 -0.04 2.70 3.11 1xfqA13 TYR 98 H 0.13 0.04 0.09 -0.55 8.29 8.00 1xfqA13 TYR 98 HA 0.02 0.03 0.28 -0.75 4.56 4.13 1xfqA13 TYR 98 HB2 0.02 -0.01 -0.15 -0.04 3.06 2.88 1xfqA13 TYR 98 HB3 0.04 0.28 -0.04 -0.04 2.98 3.22 1xfqA13 TYR 98 HD2 0.01 0.05 0.03 -0.04 7.15 7.21 1xfqA13 TYR 98 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 1xfqA13 GLN 99 H -1.56 0.04 0.09 -0.55 8.47 6.49 1xfqA13 GLN 99 HA -0.44 0.00 0.30 -0.75 4.36 3.47 1xfqA13 GLN 99 HB2 -0.03 0.42 -0.11 -0.04 2.15 2.38 1xfqA13 GLN 99 HB3 -0.07 -0.18 0.17 -0.04 2.02 1.90 1xfqA13 GLN 99 HG2 0.01 -0.04 0.00 -0.04 2.40 2.34 1xfqA13 GLN 99 HG3 0.15 -0.02 -0.24 -0.04 2.39 2.24 1xfqA13 GLN 99 HE21 0.15 0.40 -0.12 -0.04 6.97 7.36 1xfqA13 GLN 99 HE22 0.04 -0.10 0.01 -0.04 7.69 7.59 1xfqA13 MET 100 H -0.11 0.10 0.13 -0.55 8.47 8.05 1xfqA13 MET 100 HA -0.08 0.07 0.45 -0.75 4.52 4.20 1xfqA13 MET 100 HB2 -0.04 -0.02 0.10 -0.04 2.15 2.15 1xfqA13 MET 100 HB3 -0.04 0.03 0.05 -0.04 2.03 2.03 1xfqA13 MET 100 HG2 -0.04 0.02 0.04 -0.04 2.63 2.62 1xfqA13 MET 100 HG3 -0.06 0.02 0.05 -0.04 2.56 2.52 1xfqA13 MET 100 HE3 -0.03 0.01 0.06 -0.04 2.10 2.10 1xfqA13 THR 101 H -0.04 0.08 -0.11 -0.55 8.28 7.66 1xfqA13 THR 101 HA -0.01 0.23 0.57 -0.75 4.39 4.42 1xfqA13 THR 101 HB -0.01 0.06 -0.11 -0.04 4.32 4.22 1xfqA13 THR 101 HG23 0.00 -0.04 -0.07 -0.04 1.22 1.07 1xfqA13 PRO 102 HA 0.08 0.22 0.41 -0.51 4.44 4.64 1xfqA13 PRO 102 HB2 0.04 -0.01 0.12 -0.04 2.28 2.40 1xfqA13 PRO 102 HB3 0.05 -0.09 0.09 -0.04 2.02 2.03 1xfqA13 PRO 102 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 1xfqA13 PRO 102 HG3 0.03 0.05 0.01 -0.04 2.03 2.08 1xfqA13 PRO 102 HD2 0.02 0.07 0.14 -0.04 3.68 3.86 1xfqA13 PRO 102 HD3 0.00 0.22 0.07 -0.04 3.65 3.91 1xfqA13 THR 103 H 0.14 0.33 0.17 -0.55 8.28 8.38 1xfqA13 THR 103 HA 0.14 0.05 0.32 -0.75 4.39 4.14 1xfqA13 THR 103 HB 0.50 -0.08 0.29 -0.04 4.32 4.98 1xfqA13 THR 103 HG23 0.23 0.01 -0.09 -0.04 1.22 1.33 1xfqA13 LYS 104 H 0.13 0.23 0.31 -0.55 8.42 8.52 1xfqA13 LYS 104 HA 0.13 0.23 0.96 -0.75 4.32 4.88 1xfqA13 LYS 104 HB2 0.05 0.04 0.01 -0.04 1.87 1.94 1xfqA13 LYS 104 HB3 0.06 -0.05 0.16 -0.04 1.79 1.92 1xfqA13 LYS 104 HG2 0.05 0.01 -0.34 -0.04 1.46 1.14 1xfqA13 LYS 104 HG3 0.02 -0.01 -0.22 -0.04 1.46 1.21 1xfqA13 LYS 104 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1xfqA13 LYS 104 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 1xfqA13 LYS 104 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 1xfqA13 LYS 104 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1xfqA13 VAL 105 H 0.22 0.73 0.27 -0.55 8.24 8.91 1xfqA13 VAL 105 HA 0.14 0.13 0.95 -0.75 4.13 4.60 1xfqA13 VAL 105 HB 0.08 -0.11 0.02 -0.04 2.12 2.07 1xfqA13 VAL 105 HG13 0.31 -0.02 -0.24 -0.04 0.97 0.99 1xfqA13 VAL 105 HG23 0.26 0.05 -0.01 -0.04 0.95 1.21 1xfqA13 LYS 106 H 0.07 0.47 0.30 -0.55 8.42 8.71 1xfqA13 LYS 106 HA 0.06 0.20 1.13 -0.75 4.32 4.95 1xfqA13 LYS 106 HB2 0.03 0.16 0.06 -0.04 1.87 2.08 1xfqA13 LYS 106 HB3 0.02 -0.06 0.21 -0.04 1.79 1.92 1xfqA13 LYS 106 HG2 -0.03 0.08 -0.17 -0.04 1.46 1.30 1xfqA13 LYS 106 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.31 1xfqA13 LYS 106 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.52 1xfqA13 LYS 106 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.50 1xfqA13 LYS 106 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1xfqA13 LYS 106 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 1xfqA13 VAL 107 H 0.10 0.90 0.39 -0.55 8.24 9.08 1xfqA13 VAL 107 HA -0.14 0.17 0.88 -0.75 4.13 4.29 1xfqA13 VAL 107 HB 0.10 -0.10 0.08 -0.04 2.12 2.16 1xfqA13 VAL 107 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 1xfqA13 VAL 107 HG23 0.16 0.09 0.02 -0.04 0.95 1.19 1xfqA13 HIS 108 H -0.41 0.65 0.29 -0.55 8.41 8.39 1xfqA13 HIS 108 HA -0.14 0.48 0.65 -0.75 4.63 4.87 1xfqA13 HIS 108 HB2 -0.38 0.01 -0.02 -0.04 3.26 2.82 1xfqA13 HIS 108 HB3 -1.45 -0.06 0.16 -0.04 3.20 1.80 1xfqA13 HIS 108 HD2 0.46 -0.04 -0.07 -0.04 6.97 7.27 1xfqA13 HIS 108 HE1 0.05 -0.01 -0.18 -0.04 7.75 7.56 1xfqA13 MET 109 H 0.04 0.37 0.19 -0.55 8.47 8.52 1xfqA13 MET 109 HA 0.08 0.26 0.94 -0.75 4.52 5.04 1xfqA13 MET 109 HB2 0.05 -0.11 0.11 -0.04 2.15 2.16 1xfqA13 MET 109 HB3 0.09 0.05 0.03 -0.04 2.03 2.16 1xfqA13 MET 109 HG2 0.12 0.08 0.17 -0.04 2.63 2.96 1xfqA13 MET 109 HG3 0.06 -0.05 -0.01 -0.04 2.56 2.53 1xfqA13 MET 109 HE3 0.07 0.05 -0.11 -0.04 2.10 2.06 1xfqA13 LYS 110 H 0.21 0.27 0.24 -0.55 8.42 8.58 1xfqA13 LYS 110 HA 0.03 0.19 1.02 -0.75 4.32 4.80 1xfqA13 LYS 110 HB2 -0.06 0.09 -0.04 -0.04 1.87 1.82 1xfqA13 LYS 110 HB3 -0.39 0.08 -0.25 -0.04 1.79 1.19 1xfqA13 LYS 110 HG2 0.07 -0.04 -0.07 -0.04 1.46 1.38 1xfqA13 LYS 110 HG3 -0.12 -0.07 -0.08 -0.04 1.46 1.15 1xfqA13 LYS 110 HD2 -0.19 0.04 -0.10 -0.04 1.69 1.41 1xfqA13 LYS 110 HD3 -0.08 0.05 -0.14 -0.04 1.68 1.47 1xfqA13 LYS 110 HE2 -0.43 0.02 -0.06 -0.04 2.99 2.49 1xfqA13 LYS 110 HE3 -0.42 -0.04 -0.06 -0.04 2.99 2.43 1xfqA13 LYS 111 H 0.18 0.37 0.14 -0.55 8.42 8.56 1xfqA13 LYS 111 HA 0.32 0.00 0.69 -0.75 4.32 4.58 1xfqA13 LYS 111 HB2 0.38 -0.07 0.01 -0.04 1.87 2.14 1xfqA13 LYS 111 HB3 0.14 -0.01 0.08 -0.04 1.79 1.96 1xfqA13 LYS 111 HG2 0.03 0.16 -0.18 -0.04 1.46 1.43 1xfqA13 LYS 111 HG3 0.01 -0.10 0.04 -0.04 1.46 1.36 1xfqA13 LYS 111 HD2 0.17 0.11 0.00 -0.04 1.69 1.94 1xfqA13 LYS 111 HD3 0.08 -0.05 -0.00 -0.04 1.68 1.67 1xfqA13 LYS 111 HE2 0.04 -0.00 0.06 -0.04 2.99 3.05 1xfqA13 LYS 111 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.94 1xfqA13 ALA 112 H 0.04 0.51 0.40 -0.55 8.40 8.80 1xfqA13 ALA 112 HA 0.42 0.03 0.31 -0.75 4.34 4.34 1xfqA13 ALA 112 HB3 0.15 -0.04 -0.01 -0.04 1.41 1.47 1xfqA13 LEU 113 H 0.16 0.09 0.14 -0.55 8.37 8.22 1xfqA13 LEU 113 HA 0.03 0.17 0.31 -0.75 4.35 4.10 1xfqA13 LEU 113 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 1xfqA13 LEU 113 HB3 0.00 -0.00 0.12 -0.04 1.64 1.72 1xfqA13 LEU 113 HG 0.04 0.07 -0.26 -0.04 1.64 1.45 1xfqA13 LEU 113 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1xfqA13 LEU 113 HD23 0.14 -0.07 0.05 -0.04 0.89 0.96 1xfqA13 SER 114 H 0.08 -0.10 -0.34 -0.55 8.46 7.55 1xfqA13 SER 114 HA 0.01 0.14 0.62 -0.75 4.49 4.50 1xfqA13 SER 114 HB2 -0.00 0.07 -0.03 -0.04 3.95 3.95 1xfqA13 SER 114 HB3 0.03 -0.02 0.04 -0.04 3.93 3.93 1xfqA13 GLY 115 H -0.02 -0.09 -0.10 -0.55 8.43 7.68 1xfqA13 GLY 115 HA2 -0.10 0.11 0.29 -0.51 4.01 3.80 1xfqA13 GLY 115 HA3 -0.05 0.27 0.88 -0.51 4.01 4.60 1xfqA13 ASP 116 H -0.15 0.24 0.18 -0.55 8.40 8.12 1xfqA13 ASP 116 HA -0.12 0.08 0.35 -0.75 4.63 4.18 1xfqA13 ASP 116 HB2 -0.07 0.04 -0.11 -0.04 2.71 2.53 1xfqA13 ASP 116 HB3 -0.08 0.16 0.04 -0.04 2.70 2.78 1xfqA13 SER 117 H -0.52 0.22 -0.15 -0.55 8.46 7.45 1xfqA13 SER 117 HA -0.21 -0.23 0.84 -0.75 4.49 4.13 1xfqA13 SER 117 HB2 -0.15 0.15 -0.03 -0.04 3.95 3.87 1xfqA13 SER 117 HB3 -0.08 0.06 -0.00 -0.04 3.93 3.87 1xfqA13 TYR 118 H -0.02 0.80 0.33 -0.55 8.29 8.84 1xfqA13 TYR 118 HA 0.15 0.11 0.99 -0.75 4.56 5.05 1xfqA13 TYR 118 HB2 -0.02 -0.01 -0.07 -0.04 3.06 2.92 1xfqA13 TYR 118 HB3 0.03 0.08 -0.12 -0.04 2.98 2.93 1xfqA13 TYR 118 HD2 -0.07 0.05 -0.11 -0.04 7.15 6.98 1xfqA13 TYR 118 HE2 -0.07 0.05 -0.07 -0.04 6.85 6.71 1xfqA13 TRP 119 H 0.53 0.88 0.38 -0.55 7.97 9.22 1xfqA13 TRP 119 HA 0.10 0.03 0.98 -0.75 4.62 4.97 1xfqA13 TRP 119 HB2 0.09 0.01 0.20 -0.04 3.23 3.50 1xfqA13 TRP 119 HB3 0.14 0.03 0.08 -0.04 3.23 3.43 1xfqA13 TRP 119 HD1 0.02 0.19 0.04 -0.04 7.22 7.43 1xfqA13 TRP 119 HE1 -0.01 -0.13 0.01 -0.04 10.20 10.03 1xfqA13 TRP 119 HE3 0.04 0.01 -0.32 -0.04 7.59 7.28 1xfqA13 TRP 119 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.35 1xfqA13 TRP 119 HZ3 -0.04 0.07 -0.15 -0.04 7.13 6.97 1xfqA13 TRP 119 HH2 -0.02 0.00 -0.04 -0.04 7.19 7.09 1xfqA13 VAL 120 H 0.32 0.89 0.40 -0.55 8.24 9.30 1xfqA13 VAL 120 HA 0.14 0.12 0.75 -0.75 4.13 4.38 1xfqA13 VAL 120 HB 0.13 -0.02 0.27 -0.04 2.12 2.46 1xfqA13 VAL 120 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.88 1xfqA13 VAL 120 HG23 0.15 -0.00 -0.25 -0.04 0.95 0.81 1xfqA13 PHE 121 H 0.03 0.53 0.19 -0.55 8.34 8.53 1xfqA13 PHE 121 HA 0.01 0.21 1.26 -0.75 4.62 5.35 1xfqA13 PHE 121 HB2 0.05 0.09 0.15 -0.04 3.15 3.41 1xfqA13 PHE 121 HB3 0.16 -0.13 0.02 -0.04 3.06 3.07 1xfqA13 PHE 121 HD2 0.03 0.05 -0.12 -0.04 7.28 7.20 1xfqA13 PHE 121 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.24 1xfqA13 PHE 121 HZ 0.22 -0.01 -0.07 -0.04 7.32 7.43 1xfqA13 VAL 122 H 0.06 0.31 0.31 -0.55 8.24 8.38 1xfqA13 VAL 122 HA -0.14 0.39 1.06 -0.75 4.13 4.68 1xfqA13 VAL 122 HB -0.12 -0.09 0.06 -0.04 2.12 1.93 1xfqA13 VAL 122 HG13 -0.52 -0.01 -0.19 -0.04 0.97 0.20 1xfqA13 VAL 122 HG23 -0.25 0.01 0.01 -0.04 0.95 0.67 1xfqA13 LYS 123 H 0.04 0.26 0.24 -0.55 8.42 8.41 1xfqA13 LYS 123 HA 0.18 0.09 0.67 -0.75 4.32 4.51 1xfqA13 LYS 123 HB2 0.22 0.08 -0.27 -0.04 1.87 1.86 1xfqA13 LYS 123 HB3 0.10 -0.00 0.08 -0.04 1.79 1.93 1xfqA13 LYS 123 HG2 0.09 0.01 -0.22 -0.04 1.46 1.30 1xfqA13 LYS 123 HG3 0.13 0.01 0.03 -0.04 1.46 1.59 1xfqA13 LYS 123 HD2 0.19 0.01 -0.08 -0.04 1.69 1.78 1xfqA13 LYS 123 HD3 0.10 -0.00 -0.09 -0.04 1.68 1.65 1xfqA13 LYS 123 HE2 0.06 0.01 -0.07 -0.04 2.99 2.94 1xfqA13 LYS 123 HE3 0.07 -0.00 -0.04 -0.04 2.99 2.98 1xfqA13 ARG 124 H 0.13 0.18 0.08 -0.55 8.46 8.30 1xfqA13 ARG 124 HA 0.12 0.13 0.74 -0.75 4.34 4.56 1xfqA13 ARG 124 HB2 0.05 0.07 0.11 -0.04 1.90 2.08 1xfqA13 ARG 124 HB3 0.09 -0.04 0.09 -0.04 1.80 1.90 1xfqA13 ARG 124 HG2 0.01 -0.05 0.15 -0.04 1.67 1.75 1xfqA13 ARG 124 HG3 0.01 0.03 0.20 -0.04 1.67 1.87 1xfqA13 ARG 124 HD2 -0.07 0.01 0.04 -0.04 3.22 3.16 1xfqA13 ARG 124 HD3 -0.24 -0.01 0.03 -0.04 3.22 2.96 1xfqA13 VAL 125 H 0.07 0.29 0.19 -0.55 8.24 8.24 1xfqA13 VAL 125 HA 0.03 0.11 0.19 -0.75 4.13 3.71 1xfqA13 VAL 125 HB 0.03 0.22 0.06 -0.04 2.12 2.40 1xfqA13 VAL 125 HG13 0.04 -0.03 -0.30 -0.04 0.97 0.65 1xfqA13 VAL 125 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93