============================================================================= 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 6.930 -9.057 -9.019 -99.200 -91.000 TYR 17 0.840 2.446 -7.655 -5.112 -99.200 -91.000 PHE 37 1.000 -13.004 -11.888 7.893 -99.200 -91.000 PHE 38 1.000 -17.098 -6.419 4.684 -99.200 -91.000 PHE 50 1.000 -3.242 2.287 8.763 -99.200 -91.000 TYR 51 0.840 2.646 1.042 2.446 -99.200 -91.000 PHE 54 1.000 -6.432 3.342 3.364 -99.200 -91.000 PHE 67 1.000 4.836 9.834 1.624 -99.200 -91.000 TYR 69 0.840 10.737 8.323 6.298 -99.200 -91.000 PHE 71 1.000 12.651 3.373 5.617 -99.200 -91.000 TYR 73 0.840 20.040 -0.492 6.782 -99.200 -91.000 HIS 83 0.900 2.218 8.247 -7.871 -99.200 -91.000 TYR 93 0.840 -8.427 5.865 -1.238 -99.200 -91.000 TRP 94 1.040 -4.569 1.782 -8.085 -99.200 -91.000 TRP6 94 1.020 -3.723 0.046 -9.423 -99.200 -91.000 PHE 96 1.000 0.755 2.716 -8.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA10 LEU 26 H 0.02 0.21 0.08 -0.55 8.37 8.13 1xfqA10 LEU 26 HA 0.06 -0.17 0.24 -0.75 4.35 3.72 1xfqA10 LEU 26 HB2 0.06 0.05 0.07 -0.04 1.64 1.78 1xfqA10 LEU 26 HB3 0.12 0.01 -0.02 -0.04 1.64 1.71 1xfqA10 LEU 26 HG 0.04 -0.00 0.05 -0.04 1.64 1.69 1xfqA10 LEU 26 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 1xfqA10 LEU 26 HD23 0.10 -0.02 0.05 -0.04 0.89 0.98 1xfqA10 ALA 27 H -0.01 0.05 0.06 -0.55 8.40 7.96 1xfqA10 ALA 27 HA -0.04 0.14 0.56 -0.75 4.34 4.24 1xfqA10 ALA 27 HB3 -0.22 -0.06 -0.29 -0.04 1.41 0.81 1xfqA10 PHE 28 H 0.03 -0.08 -0.04 -0.55 8.34 7.70 1xfqA10 PHE 28 HA -0.11 0.13 0.57 -0.75 4.62 4.45 1xfqA10 PHE 28 HB2 0.02 -0.02 0.13 -0.04 3.15 3.24 1xfqA10 PHE 28 HB3 0.06 0.05 0.02 -0.04 3.06 3.15 1xfqA10 PHE 28 HD2 0.14 0.00 0.08 -0.04 7.28 7.47 1xfqA10 PHE 28 HE2 0.12 0.05 0.05 -0.04 7.38 7.56 1xfqA10 PHE 28 HZ 0.07 0.07 0.05 -0.04 7.32 7.47 1xfqA10 GLY 29 H 0.10 0.12 0.19 -0.55 8.43 8.29 1xfqA10 GLY 29 HA2 0.09 -0.04 0.48 -0.51 4.01 4.04 1xfqA10 GLY 29 HA3 0.10 0.30 0.95 -0.51 4.01 4.84 1xfqA10 ALA 30 H -0.08 0.51 -0.06 -0.55 8.40 8.22 1xfqA10 ALA 30 HA -0.19 0.21 1.09 -0.75 4.34 4.69 1xfqA10 ALA 30 HB3 0.14 0.02 0.11 -0.04 1.41 1.64 1xfqA10 ILE 31 H -0.20 0.82 0.44 -0.55 8.25 8.76 1xfqA10 ILE 31 HA -0.24 0.11 1.17 -0.75 4.18 4.47 1xfqA10 ILE 31 HB 0.02 -0.02 0.08 -0.04 1.89 1.92 1xfqA10 ILE 31 HG12 -0.05 0.07 0.09 -0.04 1.49 1.56 1xfqA10 ILE 31 HG13 0.21 0.02 0.03 -0.04 1.21 1.44 1xfqA10 ILE 31 HG23 -0.00 0.02 0.13 -0.04 0.93 1.03 1xfqA10 ILE 31 HD13 -0.04 -0.04 -0.36 -0.04 0.88 0.39 1xfqA10 GLN 32 H -0.39 0.70 0.39 -0.55 8.47 8.62 1xfqA10 GLN 32 HA -0.66 0.11 1.17 -0.75 4.36 4.22 1xfqA10 GLN 32 HB2 -1.55 0.01 0.02 -0.04 2.15 0.59 1xfqA10 GLN 32 HB3 -2.83 0.01 0.03 -0.04 2.02 -0.81 1xfqA10 GLN 32 HG2 -0.59 0.38 0.30 -0.04 2.40 2.45 1xfqA10 GLN 32 HG3 -0.50 -0.21 0.10 -0.04 2.39 1.73 1xfqA10 GLN 32 HE21 -0.09 0.00 -0.05 -0.04 6.97 6.80 1xfqA10 GLN 32 HE22 -0.43 0.04 -0.03 -0.04 7.69 7.23 1xfqA10 LEU 33 H -0.21 0.60 0.38 -0.55 8.37 8.60 1xfqA10 LEU 33 HA -0.13 -0.10 1.15 -0.75 4.35 4.52 1xfqA10 LEU 33 HB2 -0.04 0.13 0.11 -0.04 1.64 1.80 1xfqA10 LEU 33 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.45 1xfqA10 LEU 33 HG 0.05 0.05 0.07 -0.04 1.64 1.78 1xfqA10 LEU 33 HD13 0.25 -0.05 -0.13 -0.04 0.93 0.95 1xfqA10 LEU 33 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1xfqA10 ASP 34 H -0.03 0.74 0.37 -0.55 8.40 8.93 1xfqA10 ASP 34 HA -0.02 0.10 0.99 -0.75 4.63 4.95 1xfqA10 ASP 34 HB2 0.00 0.20 0.25 -0.04 2.71 3.12 1xfqA10 ASP 34 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 1xfqA10 GLY 35 H 0.04 0.61 0.13 -0.55 8.43 8.65 1xfqA10 GLY 35 HA2 0.83 0.09 0.44 -0.51 4.01 4.86 1xfqA10 GLY 35 HA3 0.23 0.11 0.23 -0.51 4.01 4.07 1xfqA10 ASP 36 H 0.22 0.00 -1.03 -0.55 8.40 7.04 1xfqA10 ASP 36 HA 0.21 0.26 0.84 -0.75 4.63 5.18 1xfqA10 ASP 36 HB2 0.10 0.02 -0.18 -0.04 2.71 2.60 1xfqA10 ASP 36 HB3 0.04 -0.05 -0.09 -0.04 2.70 2.55 1xfqA10 GLY 37 H 0.08 0.17 0.05 -0.55 8.43 8.19 1xfqA10 GLY 37 HA2 -0.31 0.00 0.26 -0.51 4.01 3.46 1xfqA10 GLY 37 HA3 -0.04 0.19 0.70 -0.51 4.01 4.35 1xfqA10 ASN 38 H -0.03 -0.12 0.01 -0.55 8.53 7.85 1xfqA10 ASN 38 HA -0.06 0.25 0.89 -0.75 4.76 5.09 1xfqA10 ASN 38 HB2 -0.07 -0.18 0.03 -0.04 2.88 2.62 1xfqA10 ASN 38 HB3 -0.08 0.43 0.16 -0.04 2.79 3.26 1xfqA10 ASN 38 HD21 -0.04 -0.27 -0.96 -0.04 7.03 5.71 1xfqA10 ASN 38 HD22 -0.06 0.20 -0.19 -0.04 7.74 7.65 1xfqA10 ILE 39 H -0.06 0.30 0.26 -0.55 8.25 8.20 1xfqA10 ILE 39 HA -0.07 0.03 0.76 -0.75 4.18 4.15 1xfqA10 ILE 39 HB -0.05 -0.20 0.12 -0.04 1.89 1.71 1xfqA10 ILE 39 HG12 -0.05 0.04 0.01 -0.04 1.49 1.45 1xfqA10 ILE 39 HG13 -0.04 0.16 -0.21 -0.04 1.21 1.07 1xfqA10 ILE 39 HG23 -0.04 0.05 -0.11 -0.04 0.93 0.78 1xfqA10 ILE 39 HD13 -0.04 -0.00 -0.15 -0.04 0.88 0.65 1xfqA10 LEU 40 H -0.13 0.41 0.47 -0.55 8.37 8.57 1xfqA10 LEU 40 HA -0.09 0.18 0.76 -0.75 4.35 4.45 1xfqA10 LEU 40 HB2 -0.13 -0.08 -0.09 -0.04 1.64 1.29 1xfqA10 LEU 40 HB3 -0.24 0.07 -0.02 -0.04 1.64 1.41 1xfqA10 LEU 40 HG -0.13 0.02 -0.17 -0.04 1.64 1.32 1xfqA10 LEU 40 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.82 1xfqA10 LEU 40 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.56 1xfqA10 GLN 41 H -0.19 0.54 0.26 -0.55 8.47 8.54 1xfqA10 GLN 41 HA -0.06 0.05 0.56 -0.75 4.36 4.16 1xfqA10 GLN 41 HB2 -0.11 0.16 -0.16 -0.04 2.15 2.01 1xfqA10 GLN 41 HB3 -0.21 -0.07 0.01 -0.04 2.02 1.71 1xfqA10 GLN 41 HG2 -0.07 -0.02 -0.07 -0.04 2.40 2.20 1xfqA10 GLN 41 HG3 -0.09 -0.01 -0.39 -0.04 2.39 1.85 1xfqA10 GLN 41 HE21 -0.01 0.22 0.07 -0.04 6.97 7.20 1xfqA10 GLN 41 HE22 -0.01 -0.03 0.08 -0.04 7.69 7.68 1xfqA10 TYR 42 H 0.05 0.16 0.13 -0.55 8.29 8.07 1xfqA10 TYR 42 HA -0.12 0.08 1.06 -0.75 4.56 4.82 1xfqA10 TYR 42 HB2 -0.07 0.06 0.10 -0.04 3.06 3.11 1xfqA10 TYR 42 HB3 -0.06 -0.02 0.11 -0.04 2.98 2.97 1xfqA10 TYR 42 HD2 -0.06 -0.04 -0.16 -0.04 7.15 6.86 1xfqA10 TYR 42 HE2 0.03 -0.04 -0.08 -0.04 6.85 6.72 1xfqA10 ASN 43 H -0.51 0.46 0.32 -0.55 8.53 8.26 1xfqA10 ASN 43 HA -0.18 0.04 0.60 -0.75 4.76 4.46 1xfqA10 ASN 43 HB2 -0.23 0.37 0.35 -0.04 2.88 3.32 1xfqA10 ASN 43 HB3 -0.14 -0.10 0.04 -0.04 2.79 2.55 1xfqA10 ASN 43 HD21 -0.07 0.52 0.03 -0.04 7.03 7.47 1xfqA10 ASN 43 HD22 0.11 -0.10 -0.07 -0.04 7.74 7.65 1xfqA10 ALA 44 H -0.19 0.24 0.19 -0.55 8.40 8.10 1xfqA10 ALA 44 HA -1.01 0.12 0.85 -0.75 4.34 3.55 1xfqA10 ALA 44 HB3 -0.07 0.02 -0.00 -0.04 1.41 1.32 1xfqA10 ALA 45 H -1.00 0.13 0.08 -0.55 8.40 7.06 1xfqA10 ALA 45 HA -0.10 -0.01 0.38 -0.75 4.34 3.86 1xfqA10 ALA 45 HB3 0.18 0.02 0.07 -0.04 1.41 1.64 1xfqA10 GLU 46 H -0.02 0.10 0.17 -0.55 8.60 8.30 1xfqA10 GLU 46 HA -0.00 0.05 0.43 -0.75 4.29 4.01 1xfqA10 GLU 46 HB2 0.00 -0.02 0.23 -0.04 2.09 2.26 1xfqA10 GLU 46 HB3 0.00 0.04 0.08 -0.04 1.99 2.06 1xfqA10 GLU 46 HG2 -0.02 0.04 0.06 -0.04 2.34 2.38 1xfqA10 GLU 46 HG3 -0.02 -0.03 0.13 -0.04 2.34 2.38 1xfqA10 GLY 47 H 0.03 0.20 0.10 -0.55 8.43 8.21 1xfqA10 GLY 47 HA2 0.03 0.06 0.39 -0.51 4.01 3.97 1xfqA10 GLY 47 HA3 0.04 0.05 0.38 -0.51 4.01 3.97 1xfqA10 ASP 48 H 0.07 0.26 0.02 -0.55 8.40 8.20 1xfqA10 ASP 48 HA 0.04 0.09 0.90 -0.75 4.63 4.90 1xfqA10 ASP 48 HB2 0.04 0.02 0.04 -0.04 2.71 2.77 1xfqA10 ASP 48 HB3 0.03 -0.02 -0.04 -0.04 2.70 2.63 1xfqA10 ILE 49 H 0.06 0.15 0.13 -0.55 8.25 8.05 1xfqA10 ILE 49 HA 0.15 0.13 0.70 -0.75 4.18 4.41 1xfqA10 ILE 49 HB 0.06 -0.06 0.18 -0.04 1.89 2.02 1xfqA10 ILE 49 HG12 0.15 0.02 0.02 -0.04 1.49 1.64 1xfqA10 ILE 49 HG13 0.08 -0.05 0.05 -0.04 1.21 1.25 1xfqA10 ILE 49 HG23 0.09 0.02 -0.03 -0.04 0.93 0.96 1xfqA10 ILE 49 HD13 0.06 0.01 0.03 -0.04 0.88 0.94 1xfqA10 THR 50 H 0.04 -0.02 0.01 -0.55 8.28 7.76 1xfqA10 THR 50 HA 0.02 -0.03 0.32 -0.75 4.39 3.94 1xfqA10 THR 50 HB 0.02 -0.05 -0.03 -0.04 4.32 4.22 1xfqA10 THR 50 HG23 0.01 0.04 -0.27 -0.04 1.22 0.96 1xfqA10 GLY 51 H 0.02 0.06 -0.04 -0.55 8.43 7.92 1xfqA10 GLY 51 HA2 0.00 -0.01 0.28 -0.51 4.01 3.78 1xfqA10 GLY 51 HA3 0.00 0.26 0.60 -0.51 4.01 4.36 1xfqA10 ARG 52 H -0.00 0.17 0.05 -0.55 8.46 8.13 1xfqA10 ARG 52 HA -0.00 0.12 0.80 -0.75 4.34 4.51 1xfqA10 ARG 52 HB2 -0.01 0.06 0.04 -0.04 1.90 1.95 1xfqA10 ARG 52 HB3 -0.00 -0.00 0.07 -0.04 1.80 1.82 1xfqA10 ARG 52 HG2 -0.01 -0.05 0.13 -0.04 1.67 1.70 1xfqA10 ARG 52 HG3 -0.01 0.02 0.17 -0.04 1.67 1.81 1xfqA10 ARG 52 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1xfqA10 ARG 52 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1xfqA10 ASP 53 H 0.00 0.26 0.04 -0.55 8.40 8.16 1xfqA10 ASP 53 HA -0.01 0.15 0.41 -0.75 4.63 4.43 1xfqA10 ASP 53 HB2 0.02 0.07 0.02 -0.04 2.71 2.78 1xfqA10 ASP 53 HB3 -0.01 -0.05 0.10 -0.04 2.70 2.70 1xfqA10 PRO 54 HA -0.03 0.13 0.34 -0.51 4.44 4.38 1xfqA10 PRO 54 HB2 -0.03 -0.01 0.21 -0.04 2.28 2.41 1xfqA10 PRO 54 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1xfqA10 PRO 54 HG2 -0.03 -0.01 0.00 -0.04 2.03 1.95 1xfqA10 PRO 54 HG3 -0.02 0.05 0.08 -0.04 2.03 2.09 1xfqA10 PRO 54 HD2 -0.03 0.05 0.15 -0.04 3.68 3.81 1xfqA10 PRO 54 HD3 -0.02 0.27 0.24 -0.04 3.65 4.10 1xfqA10 LYS 55 H -0.05 0.45 -0.87 -0.55 8.42 7.40 1xfqA10 LYS 55 HA -0.10 0.04 0.55 -0.75 4.32 4.06 1xfqA10 LYS 55 HB2 -0.09 0.08 0.08 -0.04 1.87 1.89 1xfqA10 LYS 55 HB3 -0.18 -0.03 -0.05 -0.04 1.79 1.49 1xfqA10 LYS 55 HG2 -0.24 0.00 -0.05 -0.04 1.46 1.13 1xfqA10 LYS 55 HG3 -0.10 -0.02 -0.13 -0.04 1.46 1.16 1xfqA10 LYS 55 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.55 1xfqA10 LYS 55 HD3 -0.44 -0.00 -0.06 -0.04 1.68 1.13 1xfqA10 LYS 55 HE2 0.10 -0.01 -0.04 -0.04 2.99 3.00 1xfqA10 LYS 55 HE3 -0.43 0.00 -0.05 -0.04 2.99 2.47 1xfqA10 GLN 56 H -0.07 0.32 0.22 -0.55 8.47 8.40 1xfqA10 GLN 56 HA -0.06 0.28 0.89 -0.75 4.36 4.72 1xfqA10 GLN 56 HB2 -0.05 0.02 0.08 -0.04 2.15 2.16 1xfqA10 GLN 56 HB3 -0.05 0.02 0.16 -0.04 2.02 2.11 1xfqA10 GLN 56 HG2 -0.04 0.05 -0.01 -0.04 2.40 2.35 1xfqA10 GLN 56 HG3 -0.04 -0.01 -0.24 -0.04 2.39 2.05 1xfqA10 GLN 56 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.88 1xfqA10 GLN 56 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 1xfqA10 VAL 57 H -0.09 0.02 -0.10 -0.55 8.24 7.51 1xfqA10 VAL 57 HA -0.06 0.21 0.65 -0.75 4.13 4.18 1xfqA10 VAL 57 HB -0.06 0.01 0.10 -0.04 2.12 2.12 1xfqA10 VAL 57 HG13 -0.15 -0.02 -0.01 -0.04 0.97 0.75 1xfqA10 VAL 57 HG23 -0.03 0.01 0.10 -0.04 0.95 0.99 1xfqA10 ILE 58 H -0.06 0.44 -1.04 -0.55 8.25 7.04 1xfqA10 ILE 58 HA -0.04 0.02 0.51 -0.75 4.18 3.92 1xfqA10 ILE 58 HB -0.06 0.07 -0.25 -0.04 1.89 1.61 1xfqA10 ILE 58 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 1xfqA10 ILE 58 HG13 -0.02 0.11 -0.10 -0.04 1.21 1.15 1xfqA10 ILE 58 HG23 -0.07 -0.01 -0.23 -0.04 0.93 0.57 1xfqA10 ILE 58 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 1xfqA10 GLY 59 H -0.04 0.16 0.01 -0.55 8.43 8.01 1xfqA10 GLY 59 HA2 -0.04 0.06 0.28 -0.51 4.01 3.81 1xfqA10 GLY 59 HA3 -0.04 0.13 0.46 -0.51 4.01 4.05 1xfqA10 LYS 60 H -0.04 -0.04 -0.31 -0.55 8.42 7.48 1xfqA10 LYS 60 HA -0.03 0.19 0.75 -0.75 4.32 4.48 1xfqA10 LYS 60 HB2 -0.04 0.15 0.02 -0.04 1.87 1.95 1xfqA10 LYS 60 HB3 -0.04 -0.23 0.19 -0.04 1.79 1.67 1xfqA10 LYS 60 HG2 -0.03 0.09 0.11 -0.04 1.46 1.59 1xfqA10 LYS 60 HG3 -0.03 -0.16 0.04 -0.04 1.46 1.27 1xfqA10 LYS 60 HD2 0.06 0.18 0.02 -0.04 1.69 1.90 1xfqA10 LYS 60 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 1xfqA10 LYS 60 HE2 0.01 -0.04 0.04 -0.04 2.99 2.95 1xfqA10 LYS 60 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 1xfqA10 ASN 61 H -0.02 0.40 0.01 -0.55 8.53 8.37 1xfqA10 ASN 61 HA -0.09 0.06 0.64 -0.75 4.76 4.61 1xfqA10 ASN 61 HB2 -0.06 0.07 -0.10 -0.04 2.88 2.75 1xfqA10 ASN 61 HB3 -0.04 0.02 0.13 -0.04 2.79 2.86 1xfqA10 ASN 61 HD21 -0.10 0.05 -0.01 -0.04 7.03 6.92 1xfqA10 ASN 61 HD22 -0.12 -0.03 -0.05 -0.04 7.74 7.49 1xfqA10 PHE 62 H -0.12 0.28 -0.02 -0.55 8.34 7.92 1xfqA10 PHE 62 HA -0.17 0.07 0.66 -0.75 4.62 4.42 1xfqA10 PHE 62 HB2 -0.06 0.10 -0.32 -0.04 3.15 2.83 1xfqA10 PHE 62 HB3 -0.06 0.16 -0.02 -0.04 3.06 3.09 1xfqA10 PHE 62 HD2 0.00 0.18 -0.04 -0.04 7.28 7.38 1xfqA10 PHE 62 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.27 1xfqA10 PHE 62 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.24 1xfqA10 PHE 63 H -0.44 0.17 0.07 -0.55 8.34 7.59 1xfqA10 PHE 63 HA -0.14 0.14 0.38 -0.75 4.62 4.25 1xfqA10 PHE 63 HB2 -0.29 0.00 0.13 -0.04 3.15 2.96 1xfqA10 PHE 63 HB3 -0.15 0.02 0.19 -0.04 3.06 3.09 1xfqA10 PHE 63 HD2 -0.09 0.02 0.01 -0.04 7.28 7.18 1xfqA10 PHE 63 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 1xfqA10 PHE 63 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 1xfqA10 LYS 64 H -0.24 0.52 -0.94 -0.55 8.42 7.20 1xfqA10 LYS 64 HA -0.03 0.05 0.36 -0.75 4.32 3.94 1xfqA10 LYS 64 HB2 -0.34 0.04 -0.43 -0.04 1.87 1.10 1xfqA10 LYS 64 HB3 0.08 0.02 -0.17 -0.04 1.79 1.68 1xfqA10 LYS 64 HG2 0.04 0.01 0.00 -0.04 1.46 1.47 1xfqA10 LYS 64 HG3 0.05 -0.20 0.12 -0.04 1.46 1.39 1xfqA10 LYS 64 HD2 -0.01 0.00 0.18 -0.04 1.69 1.82 1xfqA10 LYS 64 HD3 -0.04 0.08 0.11 -0.04 1.68 1.79 1xfqA10 LYS 64 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1xfqA10 LYS 64 HE3 0.02 -0.05 0.05 -0.04 2.99 2.97 1xfqA10 ASP 65 H 0.07 0.10 0.06 -0.55 8.40 8.09 1xfqA10 ASP 65 HA 0.06 0.03 0.29 -0.75 4.63 4.25 1xfqA10 ASP 65 HB2 0.16 -0.04 -0.11 -0.04 2.71 2.67 1xfqA10 ASP 65 HB3 0.19 0.19 0.13 -0.04 2.70 3.17 1xfqA10 VAL 66 H 0.04 -0.05 0.02 -0.55 8.24 7.70 1xfqA10 VAL 66 HA -0.01 0.30 0.88 -0.75 4.13 4.54 1xfqA10 VAL 66 HB 0.02 0.00 0.04 -0.04 2.12 2.14 1xfqA10 VAL 66 HG13 0.02 0.05 -0.25 -0.04 0.97 0.74 1xfqA10 VAL 66 HG23 0.05 -0.03 0.01 -0.04 0.95 0.94 1xfqA10 ALA 67 H 0.02 -0.03 0.09 -0.55 8.40 7.93 1xfqA10 ALA 67 HA -0.05 0.25 0.93 -0.75 4.34 4.72 1xfqA10 ALA 67 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1xfqA10 PRO 68 HA -0.01 0.04 0.28 -0.51 4.44 4.24 1xfqA10 PRO 68 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.22 1xfqA10 PRO 68 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1xfqA10 PRO 68 HG2 -0.05 0.03 0.03 -0.04 2.03 2.00 1xfqA10 PRO 68 HG3 -0.04 0.07 -0.00 -0.04 2.03 2.01 1xfqA10 PRO 68 HD2 -0.06 0.07 0.14 -0.04 3.68 3.79 1xfqA10 PRO 68 HD3 -0.07 0.33 0.15 -0.04 3.65 4.03 1xfqA10 CYS 69 H -0.01 0.15 -0.20 -0.55 8.50 7.89 1xfqA10 CYS 69 HA 0.01 0.17 0.48 -0.75 4.58 4.48 1xfqA10 CYS 69 HB2 -0.01 0.02 -0.10 -0.04 2.97 2.84 1xfqA10 CYS 69 HB3 0.00 -0.23 0.17 -0.04 2.97 2.88 1xfqA10 THR 70 H 0.01 0.13 0.08 -0.55 8.28 7.95 1xfqA10 THR 70 HA 0.02 -0.02 0.36 -0.75 4.39 3.99 1xfqA10 THR 70 HB 0.01 0.04 0.18 -0.04 4.32 4.51 1xfqA10 THR 70 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1xfqA10 ASP 71 H 0.03 0.08 0.17 -0.55 8.40 8.13 1xfqA10 ASP 71 HA 0.04 -0.08 0.39 -0.75 4.63 4.23 1xfqA10 ASP 71 HB2 0.02 -0.04 -0.08 -0.04 2.71 2.58 1xfqA10 ASP 71 HB3 0.01 0.22 -0.14 -0.04 2.70 2.75 1xfqA10 SER 72 H 0.04 0.10 0.04 -0.55 8.46 8.10 1xfqA10 SER 72 HA -0.04 0.28 0.75 -0.75 4.49 4.72 1xfqA10 SER 72 HB2 -0.05 0.09 -0.21 -0.04 3.95 3.74 1xfqA10 SER 72 HB3 -0.12 -0.06 0.17 -0.04 3.93 3.88 1xfqA10 PRO 73 HA 0.05 0.04 0.54 -0.51 4.44 4.56 1xfqA10 PRO 73 HB2 -0.00 0.06 0.21 -0.04 2.28 2.50 1xfqA10 PRO 73 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1xfqA10 PRO 73 HG2 0.02 0.07 0.04 -0.04 2.03 2.12 1xfqA10 PRO 73 HG3 0.02 0.02 -0.00 -0.04 2.03 2.03 1xfqA10 PRO 73 HD2 -0.03 0.15 0.05 -0.04 3.68 3.81 1xfqA10 PRO 73 HD3 -0.01 0.21 -0.10 -0.04 3.65 3.72 1xfqA10 GLU 74 H -0.44 0.61 -0.39 -0.55 8.60 7.83 1xfqA10 GLU 74 HA -0.38 0.17 0.54 -0.75 4.29 3.86 1xfqA10 GLU 74 HB2 -0.33 0.00 -0.02 -0.04 2.09 1.69 1xfqA10 GLU 74 HB3 -0.67 0.03 0.00 -0.04 1.99 1.32 1xfqA10 GLU 74 HG2 -0.26 0.06 0.02 -0.04 2.34 2.12 1xfqA10 GLU 74 HG3 -0.42 -0.06 0.09 -0.04 2.34 1.91 1xfqA10 PHE 75 H -0.36 0.08 -0.24 -0.55 8.34 7.26 1xfqA10 PHE 75 HA -0.13 0.11 0.60 -0.75 4.62 4.44 1xfqA10 PHE 75 HB2 0.01 0.08 0.16 -0.04 3.15 3.36 1xfqA10 PHE 75 HB3 0.12 -0.49 0.08 -0.04 3.06 2.72 1xfqA10 PHE 75 HD2 -0.05 -0.00 0.03 -0.04 7.28 7.23 1xfqA10 PHE 75 HE2 -0.06 0.05 -0.00 -0.04 7.38 7.32 1xfqA10 PHE 75 HZ -0.01 0.04 -0.03 -0.04 7.32 7.28 1xfqA10 TYR 76 H -0.06 0.25 0.14 -0.55 8.29 8.06 1xfqA10 TYR 76 HA 0.15 0.16 0.24 -0.75 4.56 4.36 1xfqA10 TYR 76 HB2 0.15 -0.12 0.14 -0.04 3.06 3.19 1xfqA10 TYR 76 HB3 0.09 0.04 -0.00 -0.04 2.98 3.06 1xfqA10 TYR 76 HD2 0.09 -0.04 0.02 -0.04 7.15 7.17 1xfqA10 TYR 76 HE2 0.03 -0.01 0.01 -0.04 6.85 6.83 1xfqA10 GLY 77 H 0.41 0.11 -0.08 -0.55 8.43 8.32 1xfqA10 GLY 77 HA2 0.54 0.23 0.51 -0.51 4.01 4.77 1xfqA10 GLY 77 HA3 0.36 0.04 0.25 -0.51 4.01 4.15 1xfqA10 LYS 78 H 0.22 0.48 -1.00 -0.55 8.42 7.56 1xfqA10 LYS 78 HA 0.10 0.06 0.22 -0.75 4.32 3.95 1xfqA10 LYS 78 HB2 -0.01 0.11 -0.11 -0.04 1.87 1.82 1xfqA10 LYS 78 HB3 -0.02 0.13 0.13 -0.04 1.79 1.98 1xfqA10 LYS 78 HG2 -0.05 -0.15 0.04 -0.04 1.46 1.26 1xfqA10 LYS 78 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.40 1xfqA10 LYS 78 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.62 1xfqA10 LYS 78 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 1xfqA10 LYS 78 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1xfqA10 LYS 78 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 1xfqA10 PHE 79 H 0.30 0.14 -0.13 -0.55 8.34 8.09 1xfqA10 PHE 79 HA -0.01 0.10 -0.00 -0.75 4.62 3.95 1xfqA10 PHE 79 HB2 0.28 -0.04 0.02 -0.04 3.15 3.37 1xfqA10 PHE 79 HB3 -0.05 0.04 0.01 -0.04 3.06 3.02 1xfqA10 PHE 79 HD2 0.05 -0.01 -0.17 -0.04 7.28 7.11 1xfqA10 PHE 79 HE2 0.20 0.07 -0.24 -0.04 7.38 7.38 1xfqA10 PHE 79 HZ 0.27 -0.06 0.09 -0.04 7.32 7.58 1xfqA10 LYS 80 H -0.15 0.08 -0.41 -0.55 8.42 7.39 1xfqA10 LYS 80 HA -0.17 0.12 0.26 -0.75 4.32 3.78 1xfqA10 LYS 80 HB2 -0.25 -0.01 0.03 -0.04 1.87 1.61 1xfqA10 LYS 80 HB3 -0.16 0.03 -0.01 -0.04 1.79 1.61 1xfqA10 LYS 80 HG2 -0.09 0.02 -0.04 -0.04 1.46 1.31 1xfqA10 LYS 80 HG3 -0.08 0.03 0.05 -0.04 1.46 1.41 1xfqA10 LYS 80 HD2 -0.10 0.00 -0.04 -0.04 1.69 1.52 1xfqA10 LYS 80 HD3 -0.06 0.04 -0.02 -0.04 1.68 1.60 1xfqA10 LYS 80 HE2 -0.08 0.03 -0.02 -0.04 2.99 2.88 1xfqA10 LYS 80 HE3 -0.22 -0.06 -0.02 -0.04 2.99 2.65 1xfqA10 GLU 81 H -0.12 0.44 -0.18 -0.55 8.60 8.19 1xfqA10 GLU 81 HA -0.10 0.11 0.58 -0.75 4.29 4.13 1xfqA10 GLU 81 HB2 -0.07 -0.06 0.07 -0.04 2.09 1.99 1xfqA10 GLU 81 HB3 -0.07 0.20 0.11 -0.04 1.99 2.18 1xfqA10 GLU 81 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.25 1xfqA10 GLU 81 HG3 -0.06 0.01 -0.09 -0.04 2.34 2.15 1xfqA10 GLY 82 H -0.21 0.31 -0.23 -0.55 8.43 7.76 1xfqA10 GLY 82 HA2 -0.18 0.09 0.32 -0.51 4.01 3.73 1xfqA10 GLY 82 HA3 -0.39 0.05 0.24 -0.51 4.01 3.40 1xfqA10 VAL 83 H -0.45 0.42 -0.22 -0.55 8.24 7.45 1xfqA10 VAL 83 HA -0.12 0.05 0.42 -0.75 4.13 3.72 1xfqA10 VAL 83 HB -0.19 0.07 0.13 -0.04 2.12 2.09 1xfqA10 VAL 83 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1xfqA10 VAL 83 HG23 -0.57 0.09 0.02 -0.04 0.95 0.45 1xfqA10 ALA 84 H -0.13 0.26 -0.28 -0.55 8.40 7.70 1xfqA10 ALA 84 HA -0.03 0.08 0.21 -0.75 4.34 3.84 1xfqA10 ALA 84 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 1xfqA10 SER 85 H -0.08 0.44 -0.24 -0.55 8.46 8.03 1xfqA10 SER 85 HA -0.02 0.05 0.56 -0.75 4.49 4.32 1xfqA10 SER 85 HB2 -0.02 -0.02 0.01 -0.04 3.95 3.87 1xfqA10 SER 85 HB3 -0.04 -0.02 0.09 -0.04 3.93 3.91 1xfqA10 GLY 86 H -0.03 0.18 -0.49 -0.55 8.43 7.55 1xfqA10 GLY 86 HA2 0.05 0.12 0.27 -0.51 4.01 3.95 1xfqA10 GLY 86 HA3 0.03 0.14 0.63 -0.51 4.01 4.30 1xfqA10 ASN 87 H 0.01 0.23 -0.11 -0.55 8.53 8.11 1xfqA10 ASN 87 HA 0.21 0.05 0.51 -0.75 4.76 4.77 1xfqA10 ASN 87 HB2 0.08 -0.06 0.10 -0.04 2.88 2.96 1xfqA10 ASN 87 HB3 0.07 0.24 -0.02 -0.04 2.79 3.04 1xfqA10 ASN 87 HD21 0.03 0.10 -0.48 -0.04 7.03 6.64 1xfqA10 ASN 87 HD22 0.02 0.01 -0.15 -0.04 7.74 7.57 1xfqA10 LEU 88 H -0.06 0.22 0.02 -0.55 8.37 8.00 1xfqA10 LEU 88 HA -0.11 0.07 0.54 -0.75 4.35 4.10 1xfqA10 LEU 88 HB2 -1.15 0.03 -0.06 -0.04 1.64 0.42 1xfqA10 LEU 88 HB3 -0.40 -0.04 0.04 -0.04 1.64 1.19 1xfqA10 LEU 88 HG -0.26 -0.03 0.02 -0.04 1.64 1.34 1xfqA10 LEU 88 HD13 -0.47 -0.01 -0.10 -0.04 0.93 0.30 1xfqA10 LEU 88 HD23 0.07 0.01 -0.23 -0.04 0.89 0.70 1xfqA10 ASN 89 H 0.04 0.42 0.27 -0.55 8.53 8.71 1xfqA10 ASN 89 HA 0.17 0.48 0.97 -0.75 4.76 5.63 1xfqA10 ASN 89 HB2 0.15 -0.20 -0.04 -0.04 2.88 2.74 1xfqA10 ASN 89 HB3 0.08 0.10 0.12 -0.04 2.79 3.05 1xfqA10 ASN 89 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 1xfqA10 ASN 89 HD22 0.04 -0.03 -0.07 -0.04 7.74 7.64 1xfqA10 THR 90 H 0.12 0.58 0.32 -0.55 8.28 8.75 1xfqA10 THR 90 HA 0.01 0.13 0.65 -0.75 4.39 4.43 1xfqA10 THR 90 HB 0.07 0.10 -0.12 -0.04 4.32 4.33 1xfqA10 THR 90 HG23 0.25 -0.01 -0.08 -0.04 1.22 1.34 1xfqA10 MET 91 H 0.01 0.22 0.15 -0.55 8.47 8.30 1xfqA10 MET 91 HA -0.09 0.61 0.93 -0.75 4.52 5.21 1xfqA10 MET 91 HB2 -0.13 -0.02 -0.05 -0.04 2.15 1.91 1xfqA10 MET 91 HB3 -0.65 0.02 0.03 -0.04 2.03 1.39 1xfqA10 MET 91 HG2 -0.19 -0.04 0.04 -0.04 2.63 2.40 1xfqA10 MET 91 HG3 -0.06 -0.00 0.14 -0.04 2.56 2.59 1xfqA10 MET 91 HE3 -0.04 0.00 -0.00 -0.04 2.10 2.02 1xfqA10 PHE 92 H -0.26 0.50 0.20 -0.55 8.34 8.22 1xfqA10 PHE 92 HA 0.01 0.15 0.73 -0.75 4.62 4.75 1xfqA10 PHE 92 HB2 0.04 0.04 0.01 -0.04 3.15 3.20 1xfqA10 PHE 92 HB3 0.01 0.06 -0.10 -0.04 3.06 3.00 1xfqA10 PHE 92 HD2 0.05 -0.01 -0.24 -0.04 7.28 7.04 1xfqA10 PHE 92 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 1xfqA10 PHE 92 HZ 0.08 0.23 -0.19 -0.04 7.32 7.41 1xfqA10 GLU 93 H 0.11 0.21 0.14 -0.55 8.60 8.51 1xfqA10 GLU 93 HA -0.03 0.15 1.27 -0.75 4.29 4.92 1xfqA10 GLU 93 HB2 0.00 0.08 -0.03 -0.04 2.09 2.11 1xfqA10 GLU 93 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1xfqA10 GLU 93 HG2 0.03 -0.02 0.09 -0.04 2.34 2.41 1xfqA10 GLU 93 HG3 0.03 -0.02 0.18 -0.04 2.34 2.50 1xfqA10 TYR 94 H 0.07 0.29 0.11 -0.55 8.29 8.21 1xfqA10 TYR 94 HA -0.02 0.15 0.97 -0.75 4.56 4.91 1xfqA10 TYR 94 HB2 0.19 -0.00 -0.04 -0.04 3.06 3.17 1xfqA10 TYR 94 HB3 -0.08 -0.03 0.15 -0.04 2.98 2.98 1xfqA10 TYR 94 HD2 -0.37 -0.03 -0.04 -0.04 7.15 6.67 1xfqA10 TYR 94 HE2 -0.11 -0.03 -0.02 -0.04 6.85 6.66 1xfqA10 THR 95 H -0.30 0.20 0.08 -0.55 8.28 7.71 1xfqA10 THR 95 HA -0.18 0.04 0.65 -0.75 4.39 4.15 1xfqA10 THR 95 HB -0.09 0.01 -0.04 -0.04 4.32 4.15 1xfqA10 THR 95 HG23 -0.16 0.01 -0.03 -0.04 1.22 0.99 1xfqA10 PHE 96 H 0.05 0.71 0.11 -0.55 8.34 8.65 1xfqA10 PHE 96 HA -0.07 0.15 0.97 -0.75 4.62 4.92 1xfqA10 PHE 96 HB2 0.02 0.02 0.31 -0.04 3.15 3.45 1xfqA10 PHE 96 HB3 0.12 -0.05 0.12 -0.04 3.06 3.21 1xfqA10 PHE 96 HD2 0.10 0.09 0.11 -0.04 7.28 7.55 1xfqA10 PHE 96 HE2 0.21 -0.03 0.01 -0.04 7.38 7.53 1xfqA10 PHE 96 HZ 0.22 -0.01 -0.01 -0.04 7.32 7.48 1xfqA10 ASP 97 H 0.03 0.27 0.01 -0.55 8.40 8.16 1xfqA10 ASP 97 HA 0.06 0.03 0.24 -0.75 4.63 4.21 1xfqA10 ASP 97 HB2 0.04 0.07 -0.06 -0.04 2.71 2.71 1xfqA10 ASP 97 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 1xfqA10 TYR 98 H 0.23 -0.00 -0.37 -0.55 8.29 7.60 1xfqA10 TYR 98 HA 0.06 0.00 0.27 -0.75 4.56 4.14 1xfqA10 TYR 98 HB2 0.08 0.09 -0.20 -0.04 3.06 2.99 1xfqA10 TYR 98 HB3 0.04 -0.04 0.08 -0.04 2.98 3.02 1xfqA10 TYR 98 HD2 0.01 -0.08 0.06 -0.04 7.15 7.09 1xfqA10 TYR 98 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 1xfqA10 GLN 99 H 0.21 0.28 0.25 -0.55 8.47 8.67 1xfqA10 GLN 99 HA -0.03 0.10 0.57 -0.75 4.36 4.24 1xfqA10 GLN 99 HB2 -0.22 -0.11 -0.02 -0.04 2.15 1.75 1xfqA10 GLN 99 HB3 -0.08 0.01 -0.03 -0.04 2.02 1.88 1xfqA10 GLN 99 HG2 -0.13 -0.03 0.03 -0.04 2.40 2.23 1xfqA10 GLN 99 HG3 -0.21 0.46 0.05 -0.04 2.39 2.65 1xfqA10 GLN 99 HE21 -0.15 0.01 -0.01 -0.04 6.97 6.77 1xfqA10 GLN 99 HE22 -0.22 -0.02 -0.02 -0.04 7.69 7.38 1xfqA10 MET 100 H 0.16 0.02 0.17 -0.55 8.47 8.27 1xfqA10 MET 100 HA 0.04 0.22 0.91 -0.75 4.52 4.93 1xfqA10 MET 100 HB2 0.10 -0.13 0.22 -0.04 2.15 2.31 1xfqA10 MET 100 HB3 0.05 0.04 0.06 -0.04 2.03 2.13 1xfqA10 MET 100 HG2 0.04 0.02 0.01 -0.04 2.63 2.66 1xfqA10 MET 100 HG3 0.03 0.07 -0.11 -0.04 2.56 2.51 1xfqA10 MET 100 HE3 0.17 0.00 0.05 -0.04 2.10 2.28 1xfqA10 THR 101 H 0.13 0.02 0.19 -0.55 8.28 8.07 1xfqA10 THR 101 HA 0.05 0.27 0.91 -0.75 4.39 4.86 1xfqA10 THR 101 HB 0.04 -0.01 0.02 -0.04 4.32 4.33 1xfqA10 THR 101 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1xfqA10 PRO 102 HA 0.07 0.26 0.52 -0.51 4.44 4.79 1xfqA10 PRO 102 HB2 0.00 -0.07 -0.13 -0.04 2.28 2.05 1xfqA10 PRO 102 HB3 0.01 0.02 -0.04 -0.04 2.02 1.97 1xfqA10 PRO 102 HG2 0.01 -0.02 0.14 -0.04 2.03 2.12 1xfqA10 PRO 102 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 1xfqA10 PRO 102 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 1xfqA10 PRO 102 HD3 0.03 0.23 0.17 -0.04 3.65 4.05 1xfqA10 THR 103 H 0.08 0.73 0.26 -0.55 8.28 8.80 1xfqA10 THR 103 HA 0.00 0.08 0.82 -0.75 4.39 4.54 1xfqA10 THR 103 HB 0.09 -0.05 0.33 -0.04 4.32 4.65 1xfqA10 THR 103 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 1xfqA10 LYS 104 H 0.03 0.19 0.12 -0.55 8.42 8.20 1xfqA10 LYS 104 HA -0.01 0.02 0.54 -0.75 4.32 4.12 1xfqA10 LYS 104 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.76 1xfqA10 LYS 104 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 1xfqA10 LYS 104 HG2 -0.02 0.12 -0.24 -0.04 1.46 1.28 1xfqA10 LYS 104 HG3 -0.02 -0.00 -0.12 -0.04 1.46 1.27 1xfqA10 LYS 104 HD2 0.01 0.00 -0.43 -0.04 1.69 1.23 1xfqA10 LYS 104 HD3 0.00 0.00 -0.25 -0.04 1.68 1.39 1xfqA10 LYS 104 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1xfqA10 LYS 104 HE3 0.01 0.01 -0.12 -0.04 2.99 2.85 1xfqA10 VAL 105 H 0.03 0.37 0.15 -0.55 8.24 8.24 1xfqA10 VAL 105 HA 0.05 0.48 1.04 -0.75 4.13 4.95 1xfqA10 VAL 105 HB 0.07 -0.08 0.05 -0.04 2.12 2.12 1xfqA10 VAL 105 HG13 0.21 -0.01 -0.13 -0.04 0.97 1.00 1xfqA10 VAL 105 HG23 0.15 0.04 0.04 -0.04 0.95 1.14 1xfqA10 LYS 106 H 0.01 0.19 0.19 -0.55 8.42 8.25 1xfqA10 LYS 106 HA -0.08 0.14 0.96 -0.75 4.32 4.58 1xfqA10 LYS 106 HB2 -0.00 0.04 -0.15 -0.04 1.87 1.72 1xfqA10 LYS 106 HB3 0.01 -0.03 0.14 -0.04 1.79 1.86 1xfqA10 LYS 106 HG2 -0.01 0.02 -0.37 -0.04 1.46 1.06 1xfqA10 LYS 106 HG3 -0.02 -0.05 -0.25 -0.04 1.46 1.09 1xfqA10 LYS 106 HD2 0.02 0.01 -0.10 -0.04 1.69 1.58 1xfqA10 LYS 106 HD3 0.01 0.01 -0.14 -0.04 1.68 1.52 1xfqA10 LYS 106 HE2 0.01 0.01 -0.12 -0.04 2.99 2.85 1xfqA10 LYS 106 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1xfqA10 VAL 107 H -0.38 0.78 0.26 -0.55 8.24 8.35 1xfqA10 VAL 107 HA -0.13 0.15 0.74 -0.75 4.13 4.13 1xfqA10 VAL 107 HB -0.87 -0.06 0.24 -0.04 2.12 1.40 1xfqA10 VAL 107 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.70 1xfqA10 VAL 107 HG23 -0.49 0.06 -0.01 -0.04 0.95 0.48 1xfqA10 HIS 108 H 0.13 0.80 0.30 -0.55 8.41 9.11 1xfqA10 HIS 108 HA 0.06 0.39 1.27 -0.75 4.63 5.59 1xfqA10 HIS 108 HB2 0.02 -0.03 0.04 -0.04 3.26 3.25 1xfqA10 HIS 108 HB3 0.18 -0.04 0.27 -0.04 3.20 3.56 1xfqA10 HIS 108 HD2 0.14 0.04 -0.54 -0.04 6.97 6.56 1xfqA10 HIS 108 HE1 -0.10 -0.01 -0.08 -0.04 7.75 7.52 1xfqA10 MET 109 H 0.20 0.65 0.22 -0.55 8.47 8.99 1xfqA10 MET 109 HA 0.36 0.27 0.99 -0.75 4.52 5.39 1xfqA10 MET 109 HB2 0.22 -0.08 0.06 -0.04 2.15 2.32 1xfqA10 MET 109 HB3 0.27 0.06 0.03 -0.04 2.03 2.35 1xfqA10 MET 109 HG2 0.20 0.12 0.12 -0.04 2.63 3.03 1xfqA10 MET 109 HG3 0.17 -0.07 -0.18 -0.04 2.56 2.44 1xfqA10 MET 109 HE3 0.42 0.03 -0.10 -0.04 2.10 2.41 1xfqA10 LYS 110 H 0.45 0.24 0.25 -0.55 8.42 8.81 1xfqA10 LYS 110 HA 0.27 0.17 1.14 -0.75 4.32 5.14 1xfqA10 LYS 110 HB2 0.19 0.10 -0.03 -0.04 1.87 2.08 1xfqA10 LYS 110 HB3 0.33 0.04 -0.26 -0.04 1.79 1.85 1xfqA10 LYS 110 HG2 0.51 -0.04 -0.06 -0.04 1.46 1.82 1xfqA10 LYS 110 HG3 0.23 -0.08 -0.14 -0.04 1.46 1.44 1xfqA10 LYS 110 HD2 -0.19 0.03 -0.12 -0.04 1.69 1.36 1xfqA10 LYS 110 HD3 -0.30 -0.04 -0.09 -0.04 1.68 1.21 1xfqA10 LYS 110 HE2 0.01 0.06 -0.09 -0.04 2.99 2.92 1xfqA10 LYS 110 HE3 -0.18 -0.01 -0.07 -0.04 2.99 2.68 1xfqA10 LYS 111 H 0.29 0.21 -0.07 -0.55 8.42 8.30 1xfqA10 LYS 111 HA 0.56 0.02 0.73 -0.75 4.32 4.87 1xfqA10 LYS 111 HB2 0.42 -0.14 0.05 -0.04 1.87 2.15 1xfqA10 LYS 111 HB3 0.20 -0.01 0.10 -0.04 1.79 2.04 1xfqA10 LYS 111 HG2 0.10 0.06 -0.10 -0.04 1.46 1.48 1xfqA10 LYS 111 HG3 0.02 0.08 0.13 -0.04 1.46 1.65 1xfqA10 LYS 111 HD2 0.23 -0.01 0.06 -0.04 1.69 1.93 1xfqA10 LYS 111 HD3 0.13 -0.05 0.12 -0.04 1.68 1.84 1xfqA10 LYS 111 HE2 0.03 -0.02 0.11 -0.04 2.99 3.08 1xfqA10 LYS 111 HE3 0.07 0.16 0.13 -0.04 2.99 3.30 1xfqA10 ALA 112 H 0.15 0.50 0.46 -0.55 8.40 8.96 1xfqA10 ALA 112 HA 0.51 0.06 0.37 -0.75 4.34 4.53 1xfqA10 ALA 112 HB3 0.19 -0.02 -0.09 -0.04 1.41 1.44 1xfqA10 LEU 113 H 0.25 0.14 0.14 -0.55 8.37 8.35 1xfqA10 LEU 113 HA 0.07 0.18 0.36 -0.75 4.35 4.21 1xfqA10 LEU 113 HB2 0.11 -0.05 0.07 -0.04 1.64 1.73 1xfqA10 LEU 113 HB3 0.06 0.05 0.07 -0.04 1.64 1.77 1xfqA10 LEU 113 HG 0.03 0.06 0.04 -0.04 1.64 1.73 1xfqA10 LEU 113 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 1xfqA10 LEU 113 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1xfqA10 SER 114 H 0.10 -0.06 -0.54 -0.55 8.46 7.42 1xfqA10 SER 114 HA 0.03 0.17 0.59 -0.75 4.49 4.53 1xfqA10 SER 114 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 1xfqA10 SER 114 HB3 0.00 -0.06 -0.12 -0.04 3.93 3.71 1xfqA10 GLY 115 H 0.01 0.46 -0.36 -0.55 8.43 8.00 1xfqA10 GLY 115 HA2 -0.03 0.13 0.36 -0.51 4.01 3.96 1xfqA10 GLY 115 HA3 -0.02 0.18 0.60 -0.51 4.01 4.26 1xfqA10 ASP 116 H -0.05 0.30 -0.79 -0.55 8.40 7.31 1xfqA10 ASP 116 HA -0.09 0.18 0.46 -0.75 4.63 4.43 1xfqA10 ASP 116 HB2 -0.02 -0.06 0.19 -0.04 2.71 2.79 1xfqA10 ASP 116 HB3 -0.01 0.07 0.06 -0.04 2.70 2.78 1xfqA10 SER 117 H -0.38 0.52 -0.79 -0.55 8.46 7.26 1xfqA10 SER 117 HA -0.15 -0.20 0.71 -0.75 4.49 4.10 1xfqA10 SER 117 HB2 -0.14 0.20 -0.01 -0.04 3.95 3.96 1xfqA10 SER 117 HB3 -0.09 0.05 -0.03 -0.04 3.93 3.82 1xfqA10 TYR 118 H 0.09 0.68 0.25 -0.55 8.29 8.76 1xfqA10 TYR 118 HA 0.26 0.05 0.99 -0.75 4.56 5.11 1xfqA10 TYR 118 HB2 0.32 -0.04 -0.07 -0.04 3.06 3.24 1xfqA10 TYR 118 HB3 0.22 0.11 -0.09 -0.04 2.98 3.18 1xfqA10 TYR 118 HD2 0.19 0.02 -0.12 -0.04 7.15 7.20 1xfqA10 TYR 118 HE2 -0.06 0.01 -0.03 -0.04 6.85 6.73 1xfqA10 TRP 119 H 0.63 0.86 0.41 -0.55 7.97 9.32 1xfqA10 TRP 119 HA -0.04 0.05 1.00 -0.75 4.62 4.87 1xfqA10 TRP 119 HB2 0.17 -0.01 0.16 -0.04 3.23 3.51 1xfqA10 TRP 119 HB3 -0.58 0.06 0.10 -0.04 3.23 2.76 1xfqA10 TRP 119 HD1 0.10 0.13 -0.01 -0.04 7.22 7.39 1xfqA10 TRP 119 HE1 0.03 -0.17 0.00 -0.04 10.20 10.03 1xfqA10 TRP 119 HE3 -0.76 0.05 -0.19 -0.04 7.59 6.65 1xfqA10 TRP 119 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.35 1xfqA10 TRP 119 HZ3 -0.12 0.05 -0.12 -0.04 7.13 6.90 1xfqA10 TRP 119 HH2 -0.02 0.01 -0.05 -0.04 7.19 7.10 1xfqA10 VAL 120 H -0.07 0.78 0.44 -0.55 8.24 8.84 1xfqA10 VAL 120 HA 0.09 0.12 0.83 -0.75 4.13 4.42 1xfqA10 VAL 120 HB -0.07 0.01 0.33 -0.04 2.12 2.35 1xfqA10 VAL 120 HG13 -0.32 -0.02 -0.10 -0.04 0.97 0.49 1xfqA10 VAL 120 HG23 0.16 -0.02 -0.19 -0.04 0.95 0.86 1xfqA10 PHE 121 H 0.25 0.88 0.28 -0.55 8.34 9.20 1xfqA10 PHE 121 HA 0.03 0.40 1.23 -0.75 4.62 5.53 1xfqA10 PHE 121 HB2 0.00 -0.05 0.30 -0.04 3.15 3.36 1xfqA10 PHE 121 HB3 -0.03 0.03 0.03 -0.04 3.06 3.05 1xfqA10 PHE 121 HD2 -0.03 0.19 -0.02 -0.04 7.28 7.38 1xfqA10 PHE 121 HE2 -0.21 -0.01 -0.06 -0.04 7.38 7.05 1xfqA10 PHE 121 HZ -1.05 -0.03 -0.06 -0.04 7.32 6.14 1xfqA10 VAL 122 H 0.03 0.75 0.35 -0.55 8.24 8.82 1xfqA10 VAL 122 HA 0.00 0.46 1.19 -0.75 4.13 5.03 1xfqA10 VAL 122 HB -0.15 -0.06 -0.00 -0.04 2.12 1.87 1xfqA10 VAL 122 HG13 -0.00 0.03 0.12 -0.04 0.97 1.07 1xfqA10 VAL 122 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.77 1xfqA10 LYS 123 H 0.02 0.32 0.31 -0.55 8.42 8.52 1xfqA10 LYS 123 HA 0.04 0.20 0.93 -0.75 4.32 4.74 1xfqA10 LYS 123 HB2 0.03 -0.06 0.15 -0.04 1.87 1.94 1xfqA10 LYS 123 HB3 0.03 0.05 -0.02 -0.04 1.79 1.80 1xfqA10 LYS 123 HG2 0.05 0.09 -0.02 -0.04 1.46 1.54 1xfqA10 LYS 123 HG3 0.05 0.01 -0.25 -0.04 1.46 1.23 1xfqA10 LYS 123 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 1xfqA10 LYS 123 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1xfqA10 LYS 123 HE2 0.02 0.04 -0.04 -0.04 2.99 2.96 1xfqA10 LYS 123 HE3 -0.00 -0.00 -0.08 -0.04 2.99 2.87 1xfqA10 ARG 124 H 0.04 0.21 0.09 -0.55 8.46 8.24 1xfqA10 ARG 124 HA 0.05 0.35 1.11 -0.75 4.34 5.10 1xfqA10 ARG 124 HB2 0.05 0.00 -0.01 -0.04 1.90 1.89 1xfqA10 ARG 124 HB3 0.05 -0.06 -0.03 -0.04 1.80 1.72 1xfqA10 ARG 124 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.60 1xfqA10 ARG 124 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1xfqA10 ARG 124 HD2 0.01 0.09 -0.69 -0.04 3.22 2.58 1xfqA10 ARG 124 HD3 -0.01 -0.02 -0.13 -0.04 3.22 3.03 1xfqA10 VAL 125 H 0.03 0.44 0.14 -0.55 8.24 8.30 1xfqA10 VAL 125 HA 0.00 0.19 0.43 -0.75 4.13 4.01 1xfqA10 VAL 125 HB 0.01 0.09 -0.08 -0.04 2.12 2.10 1xfqA10 VAL 125 HG13 0.01 0.05 0.05 -0.04 0.97 1.04 1xfqA10 VAL 125 HG23 0.00 0.00 0.06 -0.04 0.95 0.97