============================================================================= 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 8.536 -7.741 -4.845 -99.200 -91.000 TYR 17 0.840 1.815 -8.532 -5.481 -99.200 -91.000 PHE 37 1.000 -10.502 -4.014 10.254 -99.200 -91.000 PHE 38 1.000 -18.145 -5.167 6.423 -99.200 -91.000 PHE 50 1.000 0.398 9.001 9.024 -99.200 -91.000 TYR 51 0.840 1.230 1.286 4.752 -99.200 -91.000 PHE 54 1.000 -4.773 3.641 3.370 -99.200 -91.000 PHE 67 1.000 7.552 12.472 1.658 -99.200 -91.000 TYR 69 0.840 10.853 8.964 6.270 -99.200 -91.000 PHE 71 1.000 12.684 2.826 6.083 -99.200 -91.000 TYR 73 0.840 17.726 -1.287 8.119 -99.200 -91.000 HIS 83 0.900 2.245 8.183 -7.973 -99.200 -91.000 TYR 93 0.840 -8.554 6.176 -1.279 -99.200 -91.000 TRP 94 1.040 -4.367 2.039 -7.997 -99.200 -91.000 TRP6 94 1.020 -3.543 0.216 -9.235 -99.200 -91.000 PHE 96 1.000 1.295 2.869 -8.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA17 LEU 26 H 0.03 0.01 0.11 -0.55 8.37 7.98 1xfqA17 LEU 26 HA 0.05 -0.09 0.20 -0.75 4.35 3.76 1xfqA17 LEU 26 HB2 0.07 0.04 0.08 -0.04 1.64 1.79 1xfqA17 LEU 26 HB3 0.12 -0.09 0.19 -0.04 1.64 1.82 1xfqA17 LEU 26 HG 0.05 -0.06 0.09 -0.04 1.64 1.68 1xfqA17 LEU 26 HD13 0.03 0.00 0.08 -0.04 0.93 1.00 1xfqA17 LEU 26 HD23 0.06 0.03 0.09 -0.04 0.89 1.03 1xfqA17 ALA 27 H 0.14 0.06 0.15 -0.55 8.40 8.21 1xfqA17 ALA 27 HA -0.01 0.22 0.96 -0.75 4.34 4.75 1xfqA17 ALA 27 HB3 -0.19 -0.06 0.18 -0.04 1.41 1.30 1xfqA17 PHE 28 H -0.25 -0.14 0.22 -0.55 8.34 7.62 1xfqA17 PHE 28 HA 0.04 -0.08 0.43 -0.75 4.62 4.25 1xfqA17 PHE 28 HB2 0.05 0.28 0.08 -0.04 3.15 3.51 1xfqA17 PHE 28 HB3 0.07 -0.00 0.07 -0.04 3.06 3.16 1xfqA17 PHE 28 HD2 0.12 0.01 -0.16 -0.04 7.28 7.21 1xfqA17 PHE 28 HE2 0.09 0.01 -0.02 -0.04 7.38 7.41 1xfqA17 PHE 28 HZ 0.05 0.02 -0.02 -0.04 7.32 7.33 1xfqA17 GLY 29 H 0.20 0.07 0.05 -0.55 8.43 8.21 1xfqA17 GLY 29 HA2 0.13 0.53 0.56 -0.51 4.01 4.73 1xfqA17 GLY 29 HA3 0.09 0.09 0.68 -0.51 4.01 4.35 1xfqA17 ALA 30 H -0.08 0.23 0.19 -0.55 8.40 8.20 1xfqA17 ALA 30 HA -0.68 0.12 0.46 -0.75 4.34 3.48 1xfqA17 ALA 30 HB3 -0.59 0.01 0.12 -0.04 1.41 0.91 1xfqA17 ILE 31 H -0.02 0.56 0.42 -0.55 8.25 8.67 1xfqA17 ILE 31 HA 0.01 0.14 1.06 -0.75 4.18 4.64 1xfqA17 ILE 31 HB 0.27 -0.10 0.11 -0.04 1.89 2.13 1xfqA17 ILE 31 HG12 0.04 0.23 0.30 -0.04 1.49 2.02 1xfqA17 ILE 31 HG13 0.16 0.05 0.11 -0.04 1.21 1.49 1xfqA17 ILE 31 HG23 0.06 0.03 0.18 -0.04 0.93 1.16 1xfqA17 ILE 31 HD13 -0.05 -0.05 -0.25 -0.04 0.88 0.49 1xfqA17 GLN 32 H -0.30 0.82 0.45 -0.55 8.47 8.89 1xfqA17 GLN 32 HA -0.35 0.11 1.17 -0.75 4.36 4.55 1xfqA17 GLN 32 HB2 -1.51 -0.01 -0.01 -0.04 2.15 0.58 1xfqA17 GLN 32 HB3 -3.16 0.01 -0.02 -0.04 2.02 -1.19 1xfqA17 GLN 32 HG2 -1.17 0.04 0.02 -0.04 2.40 1.25 1xfqA17 GLN 32 HG3 -0.57 0.01 0.33 -0.04 2.39 2.11 1xfqA17 GLN 32 HE21 -0.27 0.06 -0.08 -0.04 6.97 6.64 1xfqA17 GLN 32 HE22 -0.19 0.02 -0.11 -0.04 7.69 7.37 1xfqA17 LEU 33 H -0.11 0.56 0.31 -0.55 8.37 8.58 1xfqA17 LEU 33 HA -0.08 -0.05 1.01 -0.75 4.35 4.48 1xfqA17 LEU 33 HB2 0.03 0.17 0.08 -0.04 1.64 1.88 1xfqA17 LEU 33 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.49 1xfqA17 LEU 33 HG 0.05 0.03 0.08 -0.04 1.64 1.76 1xfqA17 LEU 33 HD13 0.20 -0.03 -0.20 -0.04 0.93 0.86 1xfqA17 LEU 33 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.66 1xfqA17 ASP 34 H 0.02 0.68 0.42 -0.55 8.40 8.97 1xfqA17 ASP 34 HA -0.00 -0.03 1.07 -0.75 4.63 4.91 1xfqA17 ASP 34 HB2 -0.00 0.34 0.22 -0.04 2.71 3.23 1xfqA17 ASP 34 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.66 1xfqA17 GLY 35 H 0.07 0.60 0.38 -0.55 8.43 8.93 1xfqA17 GLY 35 HA2 0.37 0.09 0.50 -0.51 4.01 4.46 1xfqA17 GLY 35 HA3 0.28 0.06 0.36 -0.51 4.01 4.21 1xfqA17 ASP 36 H 0.12 -0.11 -0.79 -0.55 8.40 7.07 1xfqA17 ASP 36 HA 0.06 0.22 0.79 -0.75 4.63 4.95 1xfqA17 ASP 36 HB2 0.00 0.00 0.03 -0.04 2.71 2.71 1xfqA17 ASP 36 HB3 0.03 -0.09 0.03 -0.04 2.70 2.63 1xfqA17 GLY 37 H 0.15 -0.07 0.02 -0.55 8.43 7.99 1xfqA17 GLY 37 HA2 0.16 0.00 0.17 -0.51 4.01 3.83 1xfqA17 GLY 37 HA3 0.28 0.31 0.93 -0.51 4.01 5.02 1xfqA17 ASN 38 H 0.10 -0.02 0.22 -0.55 8.53 8.29 1xfqA17 ASN 38 HA 0.07 0.39 0.88 -0.75 4.76 5.35 1xfqA17 ASN 38 HB2 0.04 -0.14 0.03 -0.04 2.88 2.77 1xfqA17 ASN 38 HB3 0.04 0.17 0.09 -0.04 2.79 3.05 1xfqA17 ASN 38 HD21 0.07 -0.18 -0.15 -0.04 7.03 6.72 1xfqA17 ASN 38 HD22 0.09 0.18 -0.25 -0.04 7.74 7.71 1xfqA17 ILE 39 H 0.01 0.40 0.29 -0.55 8.25 8.41 1xfqA17 ILE 39 HA -0.03 0.08 1.03 -0.75 4.18 4.50 1xfqA17 ILE 39 HB -0.02 -0.26 0.28 -0.04 1.89 1.84 1xfqA17 ILE 39 HG12 -0.04 0.07 -0.05 -0.04 1.49 1.43 1xfqA17 ILE 39 HG13 -0.02 -0.02 -0.06 -0.04 1.21 1.07 1xfqA17 ILE 39 HG23 -0.05 0.07 -0.07 -0.04 0.93 0.84 1xfqA17 ILE 39 HD13 -0.07 0.06 -0.26 -0.04 0.88 0.57 1xfqA17 LEU 40 H -0.09 0.42 0.42 -0.55 8.37 8.57 1xfqA17 LEU 40 HA -0.04 0.21 0.84 -0.75 4.35 4.61 1xfqA17 LEU 40 HB2 -0.17 -0.01 0.05 -0.04 1.64 1.47 1xfqA17 LEU 40 HB3 -0.08 0.02 -0.02 -0.04 1.64 1.53 1xfqA17 LEU 40 HG -0.06 -0.07 -0.07 -0.04 1.64 1.39 1xfqA17 LEU 40 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.67 1xfqA17 LEU 40 HD23 -0.02 0.04 -0.21 -0.04 0.89 0.67 1xfqA17 GLN 41 H -0.17 0.42 0.31 -0.55 8.47 8.49 1xfqA17 GLN 41 HA -0.03 0.18 0.91 -0.75 4.36 4.67 1xfqA17 GLN 41 HB2 -0.11 0.06 -0.16 -0.04 2.15 1.90 1xfqA17 GLN 41 HB3 -0.28 -0.08 0.08 -0.04 2.02 1.70 1xfqA17 GLN 41 HG2 -0.04 0.01 -0.29 -0.04 2.40 2.03 1xfqA17 GLN 41 HG3 -0.02 0.06 0.04 -0.04 2.39 2.42 1xfqA17 GLN 41 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.95 1xfqA17 GLN 41 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 1xfqA17 TYR 42 H 0.07 0.24 0.16 -0.55 8.29 8.21 1xfqA17 TYR 42 HA -0.06 0.10 1.08 -0.75 4.56 4.92 1xfqA17 TYR 42 HB2 -0.03 0.08 -0.03 -0.04 3.06 3.04 1xfqA17 TYR 42 HB3 -0.02 -0.00 0.10 -0.04 2.98 3.02 1xfqA17 TYR 42 HD2 0.00 0.00 -0.04 -0.04 7.15 7.07 1xfqA17 TYR 42 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.80 1xfqA17 ASN 43 H -0.13 0.36 0.24 -0.55 8.53 8.45 1xfqA17 ASN 43 HA -0.30 0.16 1.00 -0.75 4.76 4.87 1xfqA17 ASN 43 HB2 -0.03 0.14 0.30 -0.04 2.88 3.25 1xfqA17 ASN 43 HB3 -0.06 -0.02 0.07 -0.04 2.79 2.73 1xfqA17 ASN 43 HD21 0.19 0.32 0.02 -0.04 7.03 7.52 1xfqA17 ASN 43 HD22 0.11 -0.06 -0.17 -0.04 7.74 7.58 1xfqA17 ALA 44 H -0.56 0.33 0.12 -0.55 8.40 7.74 1xfqA17 ALA 44 HA -0.22 0.11 0.50 -0.75 4.34 3.97 1xfqA17 ALA 44 HB3 -0.32 -0.00 -0.02 -0.04 1.41 1.03 1xfqA17 ALA 45 H -0.28 0.01 0.17 -0.55 8.40 7.74 1xfqA17 ALA 45 HA -0.16 0.13 0.58 -0.75 4.34 4.14 1xfqA17 ALA 45 HB3 -0.15 0.02 0.15 -0.04 1.41 1.39 1xfqA17 GLU 46 H -0.13 0.32 0.16 -0.55 8.60 8.41 1xfqA17 GLU 46 HA -0.10 0.15 0.94 -0.75 4.29 4.52 1xfqA17 GLU 46 HB2 0.01 0.04 0.04 -0.04 2.09 2.13 1xfqA17 GLU 46 HB3 0.00 0.00 -0.04 -0.04 1.99 1.91 1xfqA17 GLU 46 HG2 -0.09 0.13 0.15 -0.04 2.34 2.48 1xfqA17 GLU 46 HG3 -0.03 0.01 0.17 -0.04 2.34 2.45 1xfqA17 GLY 47 H -0.06 0.18 -0.08 -0.55 8.43 7.93 1xfqA17 GLY 47 HA2 -0.02 0.21 0.75 -0.51 4.01 4.43 1xfqA17 GLY 47 HA3 -0.03 0.03 0.24 -0.51 4.01 3.74 1xfqA17 ASP 48 H -0.00 0.03 0.01 -0.55 8.40 7.89 1xfqA17 ASP 48 HA 0.01 0.13 0.90 -0.75 4.63 4.91 1xfqA17 ASP 48 HB2 0.02 0.06 -0.01 -0.04 2.71 2.74 1xfqA17 ASP 48 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 1xfqA17 ILE 49 H 0.01 0.09 0.14 -0.55 8.25 7.93 1xfqA17 ILE 49 HA 0.02 0.22 0.79 -0.75 4.18 4.46 1xfqA17 ILE 49 HB 0.01 0.03 0.03 -0.04 1.89 1.92 1xfqA17 ILE 49 HG12 0.01 0.07 0.06 -0.04 1.49 1.59 1xfqA17 ILE 49 HG13 0.01 -0.03 0.02 -0.04 1.21 1.17 1xfqA17 ILE 49 HG23 0.01 0.00 -0.32 -0.04 0.93 0.58 1xfqA17 ILE 49 HD13 0.00 0.01 -0.02 -0.04 0.88 0.84 1xfqA17 THR 50 H 0.01 -0.03 0.12 -0.55 8.28 7.83 1xfqA17 THR 50 HA 0.01 0.06 0.36 -0.75 4.39 4.06 1xfqA17 THR 50 HB 0.01 0.02 0.25 -0.04 4.32 4.55 1xfqA17 THR 50 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1xfqA17 GLY 51 H 0.01 0.24 0.37 -0.55 8.43 8.50 1xfqA17 GLY 51 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 1xfqA17 GLY 51 HA3 0.01 0.12 0.70 -0.51 4.01 4.34 1xfqA17 ARG 52 H 0.02 0.57 -0.20 -0.55 8.46 8.30 1xfqA17 ARG 52 HA 0.02 0.16 0.74 -0.75 4.34 4.51 1xfqA17 ARG 52 HB2 0.03 0.01 -0.10 -0.04 1.90 1.81 1xfqA17 ARG 52 HB3 0.05 -0.05 -0.08 -0.04 1.80 1.67 1xfqA17 ARG 52 HG2 0.02 -0.02 -0.67 -0.04 1.67 0.97 1xfqA17 ARG 52 HG3 0.04 0.03 -0.34 -0.04 1.67 1.35 1xfqA17 ARG 52 HD2 0.04 -0.02 -0.11 -0.04 3.22 3.09 1xfqA17 ARG 52 HD3 0.03 0.12 -0.31 -0.04 3.22 3.02 1xfqA17 ASP 53 H 0.03 0.18 0.01 -0.55 8.40 8.07 1xfqA17 ASP 53 HA 0.02 0.22 0.84 -0.75 4.63 4.95 1xfqA17 ASP 53 HB2 0.01 0.01 0.07 -0.04 2.71 2.75 1xfqA17 ASP 53 HB3 0.00 0.01 -0.01 -0.04 2.70 2.67 1xfqA17 PRO 54 HA 0.12 0.06 0.33 -0.51 4.44 4.45 1xfqA17 PRO 54 HB2 0.12 0.03 -0.06 -0.04 2.28 2.33 1xfqA17 PRO 54 HB3 0.16 0.00 0.05 -0.04 2.02 2.19 1xfqA17 PRO 54 HG2 0.05 0.06 0.01 -0.04 2.03 2.12 1xfqA17 PRO 54 HG3 0.06 0.07 -0.04 -0.04 2.03 2.08 1xfqA17 PRO 54 HD2 0.04 0.10 0.13 -0.04 3.68 3.91 1xfqA17 PRO 54 HD3 0.04 0.28 -0.14 -0.04 3.65 3.79 1xfqA17 LYS 55 H 0.01 0.11 -0.46 -0.55 8.42 7.53 1xfqA17 LYS 55 HA -0.09 0.03 0.49 -0.75 4.32 4.00 1xfqA17 LYS 55 HB2 -0.03 0.08 0.03 -0.04 1.87 1.91 1xfqA17 LYS 55 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 1xfqA17 LYS 55 HG2 0.00 -0.09 -0.01 -0.04 1.46 1.32 1xfqA17 LYS 55 HG3 -0.01 0.07 0.09 -0.04 1.46 1.56 1xfqA17 LYS 55 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1xfqA17 LYS 55 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1xfqA17 LYS 55 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1xfqA17 LYS 55 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1xfqA17 GLN 56 H -0.18 0.42 0.02 -0.55 8.47 8.18 1xfqA17 GLN 56 HA -0.07 0.25 0.93 -0.75 4.36 4.71 1xfqA17 GLN 56 HB2 -0.08 -0.02 0.00 -0.04 2.15 2.02 1xfqA17 GLN 56 HB3 -0.04 0.11 -0.03 -0.04 2.02 2.01 1xfqA17 GLN 56 HG2 -0.06 0.19 0.05 -0.04 2.40 2.53 1xfqA17 GLN 56 HG3 -0.13 -0.10 0.07 -0.04 2.39 2.19 1xfqA17 GLN 56 HE21 0.31 0.01 0.01 -0.04 6.97 7.26 1xfqA17 GLN 56 HE22 0.18 -0.02 -0.03 -0.04 7.69 7.78 1xfqA17 VAL 57 H -0.33 0.12 0.10 -0.55 8.24 7.58 1xfqA17 VAL 57 HA -0.15 0.25 0.79 -0.75 4.13 4.26 1xfqA17 VAL 57 HB -0.16 -0.01 0.22 -0.04 2.12 2.13 1xfqA17 VAL 57 HG13 -0.13 0.01 -0.06 -0.04 0.97 0.75 1xfqA17 VAL 57 HG23 -0.44 -0.00 0.06 -0.04 0.95 0.52 1xfqA17 ILE 58 H -0.14 0.49 -0.64 -0.55 8.25 7.42 1xfqA17 ILE 58 HA -0.08 -0.00 0.41 -0.75 4.18 3.75 1xfqA17 ILE 58 HB -0.16 0.15 -0.21 -0.04 1.89 1.63 1xfqA17 ILE 58 HG12 -0.02 0.07 -0.05 -0.04 1.49 1.44 1xfqA17 ILE 58 HG13 -0.02 -0.05 -0.03 -0.04 1.21 1.07 1xfqA17 ILE 58 HG23 -0.12 -0.01 -0.22 -0.04 0.93 0.53 1xfqA17 ILE 58 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 1xfqA17 GLY 59 H -0.03 0.15 0.12 -0.55 8.43 8.12 1xfqA17 GLY 59 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 1xfqA17 GLY 59 HA3 -0.02 0.24 0.71 -0.51 4.01 4.43 1xfqA17 LYS 60 H -0.01 -0.09 -0.00 -0.55 8.42 7.76 1xfqA17 LYS 60 HA 0.02 0.16 0.60 -0.75 4.32 4.35 1xfqA17 LYS 60 HB2 -0.01 0.07 -0.04 -0.04 1.87 1.85 1xfqA17 LYS 60 HB3 0.00 -0.23 0.11 -0.04 1.79 1.63 1xfqA17 LYS 60 HG2 0.02 -0.05 -0.20 -0.04 1.46 1.19 1xfqA17 LYS 60 HG3 0.07 0.27 -0.29 -0.04 1.46 1.48 1xfqA17 LYS 60 HD2 0.04 0.05 -0.11 -0.04 1.69 1.63 1xfqA17 LYS 60 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1xfqA17 LYS 60 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1xfqA17 LYS 60 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 1xfqA17 ASN 61 H 0.07 0.24 0.15 -0.55 8.53 8.45 1xfqA17 ASN 61 HA 0.09 0.11 0.90 -0.75 4.76 5.11 1xfqA17 ASN 61 HB2 0.04 0.02 -0.12 -0.04 2.88 2.78 1xfqA17 ASN 61 HB3 0.05 0.03 0.16 -0.04 2.79 3.00 1xfqA17 ASN 61 HD21 0.03 0.02 0.02 -0.04 7.03 7.05 1xfqA17 ASN 61 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.66 1xfqA17 PHE 62 H 0.19 0.36 -0.04 -0.55 8.34 8.30 1xfqA17 PHE 62 HA 0.07 0.10 0.90 -0.75 4.62 4.93 1xfqA17 PHE 62 HB2 0.03 -0.03 -0.08 -0.04 3.15 3.03 1xfqA17 PHE 62 HB3 0.04 0.10 0.18 -0.04 3.06 3.34 1xfqA17 PHE 62 HD2 0.03 0.10 -0.05 -0.04 7.28 7.32 1xfqA17 PHE 62 HE2 0.02 -0.01 -0.14 -0.04 7.38 7.21 1xfqA17 PHE 62 HZ 0.02 -0.09 -0.16 -0.04 7.32 7.04 1xfqA17 PHE 63 H -0.18 0.13 0.08 -0.55 8.34 7.82 1xfqA17 PHE 63 HA -0.13 0.19 0.83 -0.75 4.62 4.75 1xfqA17 PHE 63 HB2 -0.11 -0.02 0.01 -0.04 3.15 2.99 1xfqA17 PHE 63 HB3 -0.19 -0.04 0.15 -0.04 3.06 2.95 1xfqA17 PHE 63 HD2 -0.08 -0.01 -0.11 -0.04 7.28 7.04 1xfqA17 PHE 63 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.26 1xfqA17 PHE 63 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.23 1xfqA17 LYS 64 H -0.28 0.17 0.22 -0.55 8.42 7.97 1xfqA17 LYS 64 HA -0.42 0.15 0.53 -0.75 4.32 3.84 1xfqA17 LYS 64 HB2 -0.04 0.03 0.14 -0.04 1.87 1.96 1xfqA17 LYS 64 HB3 -0.08 0.12 -0.05 -0.04 1.79 1.73 1xfqA17 LYS 64 HG2 0.37 -0.10 -0.11 -0.04 1.46 1.58 1xfqA17 LYS 64 HG3 0.02 0.02 -0.17 -0.04 1.46 1.28 1xfqA17 LYS 64 HD2 0.05 0.06 -0.04 -0.04 1.69 1.72 1xfqA17 LYS 64 HD3 0.18 0.01 -0.05 -0.04 1.68 1.78 1xfqA17 LYS 64 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 1xfqA17 LYS 64 HE3 0.08 -0.02 -0.05 -0.04 2.99 2.96 1xfqA17 ASP 65 H -0.01 0.17 0.17 -0.55 8.40 8.18 1xfqA17 ASP 65 HA 0.05 0.24 0.96 -0.75 4.63 5.12 1xfqA17 ASP 65 HB2 0.20 -0.04 0.15 -0.04 2.71 2.98 1xfqA17 ASP 65 HB3 0.50 0.04 -0.04 -0.04 2.70 3.16 1xfqA17 VAL 66 H 0.07 0.15 0.10 -0.55 8.24 8.02 1xfqA17 VAL 66 HA 0.03 0.16 0.52 -0.75 4.13 4.09 1xfqA17 VAL 66 HB 0.02 0.10 -0.19 -0.04 2.12 2.00 1xfqA17 VAL 66 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.94 1xfqA17 VAL 66 HG23 0.02 0.00 0.12 -0.04 0.95 1.05 1xfqA17 ALA 67 H 0.06 0.16 0.07 -0.55 8.40 8.15 1xfqA17 ALA 67 HA 0.03 0.28 0.86 -0.75 4.34 4.75 1xfqA17 ALA 67 HB3 0.04 0.04 -0.06 -0.04 1.41 1.38 1xfqA17 PRO 68 HA 0.02 0.10 0.46 -0.51 4.44 4.52 1xfqA17 PRO 68 HB2 0.01 0.04 0.19 -0.04 2.28 2.48 1xfqA17 PRO 68 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1xfqA17 PRO 68 HG2 0.01 0.06 -0.03 -0.04 2.03 2.03 1xfqA17 PRO 68 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1xfqA17 PRO 68 HD2 0.02 0.13 0.15 -0.04 3.68 3.93 1xfqA17 PRO 68 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 1xfqA17 CYS 69 H 0.02 0.10 -1.05 -0.55 8.50 7.03 1xfqA17 CYS 69 HA 0.00 0.13 0.58 -0.75 4.58 4.54 1xfqA17 CYS 69 HB2 0.01 0.08 -0.20 -0.04 2.97 2.82 1xfqA17 CYS 69 HB3 0.01 -0.03 0.04 -0.04 2.97 2.95 1xfqA17 THR 70 H 0.00 0.07 -0.02 -0.55 8.28 7.79 1xfqA17 THR 70 HA -0.01 0.25 0.93 -0.75 4.39 4.81 1xfqA17 THR 70 HB -0.05 0.03 -0.01 -0.04 4.32 4.25 1xfqA17 THR 70 HG23 0.10 -0.02 -0.12 -0.04 1.22 1.13 1xfqA17 ASP 71 H -0.02 0.00 0.09 -0.55 8.40 7.92 1xfqA17 ASP 71 HA -0.08 0.10 0.41 -0.75 4.63 4.30 1xfqA17 ASP 71 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 1xfqA17 ASP 71 HB3 -0.03 0.00 -0.11 -0.04 2.70 2.53 1xfqA17 SER 72 H -0.07 0.25 0.13 -0.55 8.46 8.22 1xfqA17 SER 72 HA -0.04 0.23 0.80 -0.75 4.49 4.73 1xfqA17 SER 72 HB2 -0.05 0.03 -0.00 -0.04 3.95 3.88 1xfqA17 SER 72 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 1xfqA17 PRO 73 HA 0.00 -0.06 0.14 -0.51 4.44 4.01 1xfqA17 PRO 73 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 1xfqA17 PRO 73 HB3 0.03 0.00 0.04 -0.04 2.02 2.05 1xfqA17 PRO 73 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 1xfqA17 PRO 73 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1xfqA17 PRO 73 HD2 -0.03 0.12 0.14 -0.04 3.68 3.87 1xfqA17 PRO 73 HD3 -0.02 0.17 -0.05 -0.04 3.65 3.71 1xfqA17 GLU 74 H -0.05 0.11 -0.00 -0.55 8.60 8.11 1xfqA17 GLU 74 HA -0.26 0.08 0.51 -0.75 4.29 3.87 1xfqA17 GLU 74 HB2 -0.37 -0.06 0.01 -0.04 2.09 1.63 1xfqA17 GLU 74 HB3 -0.18 0.15 -0.06 -0.04 1.99 1.87 1xfqA17 GLU 74 HG2 -0.15 0.34 0.08 -0.04 2.34 2.57 1xfqA17 GLU 74 HG3 -0.33 -0.12 0.15 -0.04 2.34 2.00 1xfqA17 PHE 75 H -0.44 0.25 0.00 -0.55 8.34 7.60 1xfqA17 PHE 75 HA -0.25 0.20 0.96 -0.75 4.62 4.78 1xfqA17 PHE 75 HB2 0.01 -0.33 -0.12 -0.04 3.15 2.68 1xfqA17 PHE 75 HB3 -0.04 0.10 -0.03 -0.04 3.06 3.04 1xfqA17 PHE 75 HD2 -0.08 -0.15 -0.12 -0.04 7.28 6.89 1xfqA17 PHE 75 HE2 -0.10 0.06 -0.04 -0.04 7.38 7.26 1xfqA17 PHE 75 HZ -0.09 0.07 -0.02 -0.04 7.32 7.23 1xfqA17 TYR 76 H -0.23 0.18 0.02 -0.55 8.29 7.70 1xfqA17 TYR 76 HA -0.10 0.17 0.28 -0.75 4.56 4.15 1xfqA17 TYR 76 HB2 0.02 -0.13 0.14 -0.04 3.06 3.05 1xfqA17 TYR 76 HB3 0.01 0.09 -0.00 -0.04 2.98 3.04 1xfqA17 TYR 76 HD2 -0.23 -0.01 -0.03 -0.04 7.15 6.84 1xfqA17 TYR 76 HE2 -0.21 0.03 -0.05 -0.04 6.85 6.57 1xfqA17 GLY 77 H 0.33 0.12 -0.03 -0.55 8.43 8.29 1xfqA17 GLY 77 HA2 0.12 0.31 0.91 -0.51 4.01 4.85 1xfqA17 GLY 77 HA3 0.20 0.10 0.32 -0.51 4.01 4.12 1xfqA17 LYS 78 H 0.24 0.39 -0.32 -0.55 8.42 8.18 1xfqA17 LYS 78 HA 0.17 0.09 0.20 -0.75 4.32 4.02 1xfqA17 LYS 78 HB2 0.03 0.05 -0.25 -0.04 1.87 1.66 1xfqA17 LYS 78 HB3 0.02 0.24 0.11 -0.04 1.79 2.12 1xfqA17 LYS 78 HG2 -0.04 0.10 -0.05 -0.04 1.46 1.42 1xfqA17 LYS 78 HG3 -0.08 -0.22 0.11 -0.04 1.46 1.23 1xfqA17 LYS 78 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.54 1xfqA17 LYS 78 HD3 -0.03 0.06 -0.03 -0.04 1.68 1.64 1xfqA17 LYS 78 HE2 -0.05 0.06 -0.04 -0.04 2.99 2.91 1xfqA17 LYS 78 HE3 -0.10 -0.05 -0.02 -0.04 2.99 2.78 1xfqA17 PHE 79 H 0.35 0.02 -0.65 -0.55 8.34 7.50 1xfqA17 PHE 79 HA -0.02 0.14 0.00 -0.75 4.62 3.99 1xfqA17 PHE 79 HB2 0.14 -0.14 0.02 -0.04 3.15 3.13 1xfqA17 PHE 79 HB3 0.06 0.00 0.06 -0.04 3.06 3.15 1xfqA17 PHE 79 HD2 0.07 0.01 -0.13 -0.04 7.28 7.19 1xfqA17 PHE 79 HE2 0.12 0.09 -0.10 -0.04 7.38 7.45 1xfqA17 PHE 79 HZ 0.14 0.10 -0.11 -0.04 7.32 7.41 1xfqA17 LYS 80 H 0.08 0.03 -0.34 -0.55 8.42 7.64 1xfqA17 LYS 80 HA -0.04 0.14 0.26 -0.75 4.32 3.92 1xfqA17 LYS 80 HB2 -0.06 -0.04 0.01 -0.04 1.87 1.75 1xfqA17 LYS 80 HB3 -0.35 0.01 -0.01 -0.04 1.79 1.40 1xfqA17 LYS 80 HG2 -0.15 0.02 -0.06 -0.04 1.46 1.23 1xfqA17 LYS 80 HG3 -0.12 0.04 -0.06 -0.04 1.46 1.28 1xfqA17 LYS 80 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.56 1xfqA17 LYS 80 HD3 -0.03 0.04 -0.03 -0.04 1.68 1.61 1xfqA17 LYS 80 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 1xfqA17 LYS 80 HE3 0.05 0.04 -0.04 -0.04 2.99 3.00 1xfqA17 GLU 81 H -0.20 0.25 -0.07 -0.55 8.60 8.04 1xfqA17 GLU 81 HA -0.15 0.15 0.71 -0.75 4.29 4.25 1xfqA17 GLU 81 HB2 -0.19 -0.02 0.04 -0.04 2.09 1.89 1xfqA17 GLU 81 HB3 -0.15 0.07 0.05 -0.04 1.99 1.93 1xfqA17 GLU 81 HG2 -0.11 -0.03 -0.08 -0.04 2.34 2.08 1xfqA17 GLU 81 HG3 -0.11 0.02 0.03 -0.04 2.34 2.24 1xfqA17 GLY 82 H -0.21 0.46 -0.26 -0.55 8.43 7.88 1xfqA17 GLY 82 HA2 -0.22 0.03 0.14 -0.51 4.01 3.44 1xfqA17 GLY 82 HA3 -0.36 0.03 0.11 -0.51 4.01 3.29 1xfqA17 VAL 83 H -0.50 0.47 -0.34 -0.55 8.24 7.33 1xfqA17 VAL 83 HA -0.53 0.02 0.40 -0.75 4.13 3.26 1xfqA17 VAL 83 HB -0.25 0.04 0.14 -0.04 2.12 2.01 1xfqA17 VAL 83 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 1xfqA17 VAL 83 HG23 -0.73 0.09 0.08 -0.04 0.95 0.34 1xfqA17 ALA 84 H -0.17 0.18 -0.18 -0.55 8.40 7.69 1xfqA17 ALA 84 HA -0.04 0.13 0.30 -0.75 4.34 3.97 1xfqA17 ALA 84 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1xfqA17 SER 85 H -0.12 0.64 -0.11 -0.55 8.46 8.33 1xfqA17 SER 85 HA -0.04 0.08 0.61 -0.75 4.49 4.39 1xfqA17 SER 85 HB2 -0.08 -0.02 0.02 -0.04 3.95 3.83 1xfqA17 SER 85 HB3 -0.09 -0.09 -0.11 -0.04 3.93 3.60 1xfqA17 GLY 86 H -0.06 0.20 -0.59 -0.55 8.43 7.44 1xfqA17 GLY 86 HA2 0.15 0.10 0.32 -0.51 4.01 4.07 1xfqA17 GLY 86 HA3 0.05 0.07 0.29 -0.51 4.01 3.91 1xfqA17 ASN 87 H -0.03 0.17 -0.23 -0.55 8.53 7.89 1xfqA17 ASN 87 HA 0.12 0.12 0.49 -0.75 4.76 4.74 1xfqA17 ASN 87 HB2 0.04 -0.06 0.16 -0.04 2.88 2.98 1xfqA17 ASN 87 HB3 0.04 0.18 -0.10 -0.04 2.79 2.87 1xfqA17 ASN 87 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 1xfqA17 ASN 87 HD22 -0.00 -0.05 -0.05 -0.04 7.74 7.59 1xfqA17 LEU 88 H -0.05 0.24 0.01 -0.55 8.37 8.02 1xfqA17 LEU 88 HA -0.09 0.04 0.33 -0.75 4.35 3.87 1xfqA17 LEU 88 HB2 -1.00 0.17 -0.06 -0.04 1.64 0.71 1xfqA17 LEU 88 HB3 -0.21 -0.05 0.07 -0.04 1.64 1.40 1xfqA17 LEU 88 HG -0.25 -0.09 -0.07 -0.04 1.64 1.20 1xfqA17 LEU 88 HD13 -0.49 -0.04 -0.14 -0.04 0.93 0.22 1xfqA17 LEU 88 HD23 0.10 0.05 -0.18 -0.04 0.89 0.82 1xfqA17 ASN 89 H 0.04 0.44 0.29 -0.55 8.53 8.75 1xfqA17 ASN 89 HA 0.11 0.40 0.73 -0.75 4.76 5.25 1xfqA17 ASN 89 HB2 0.10 -0.21 -0.03 -0.04 2.88 2.70 1xfqA17 ASN 89 HB3 0.07 0.08 0.11 -0.04 2.79 3.01 1xfqA17 ASN 89 HD21 0.07 0.55 0.28 -0.04 7.03 7.89 1xfqA17 ASN 89 HD22 0.13 -0.09 -0.11 -0.04 7.74 7.63 1xfqA17 THR 90 H 0.15 0.41 0.24 -0.55 8.28 8.53 1xfqA17 THR 90 HA 0.12 0.13 0.72 -0.75 4.39 4.60 1xfqA17 THR 90 HB 0.13 -0.05 0.03 -0.04 4.32 4.38 1xfqA17 THR 90 HG23 0.13 0.00 -0.08 -0.04 1.22 1.23 1xfqA17 MET 91 H 0.11 0.20 0.16 -0.55 8.47 8.39 1xfqA17 MET 91 HA 0.18 0.37 1.11 -0.75 4.52 5.43 1xfqA17 MET 91 HB2 -0.13 0.02 0.01 -0.04 2.15 2.00 1xfqA17 MET 91 HB3 -0.43 -0.01 0.09 -0.04 2.03 1.65 1xfqA17 MET 91 HG2 -0.03 0.00 0.18 -0.04 2.63 2.75 1xfqA17 MET 91 HG3 -0.19 0.01 0.03 -0.04 2.56 2.37 1xfqA17 MET 91 HE3 -0.02 0.01 0.03 -0.04 2.10 2.09 1xfqA17 PHE 92 H 0.24 0.74 0.28 -0.55 8.34 9.05 1xfqA17 PHE 92 HA 0.06 0.18 0.89 -0.75 4.62 4.99 1xfqA17 PHE 92 HB2 0.08 -0.01 -0.16 -0.04 3.15 3.02 1xfqA17 PHE 92 HB3 0.10 -0.01 0.01 -0.04 3.06 3.13 1xfqA17 PHE 92 HD2 0.10 0.00 -0.11 -0.04 7.28 7.23 1xfqA17 PHE 92 HE2 0.16 -0.02 -0.04 -0.04 7.38 7.44 1xfqA17 PHE 92 HZ 0.14 -0.01 0.02 -0.04 7.32 7.43 1xfqA17 GLU 93 H -0.85 0.23 0.15 -0.55 8.60 7.59 1xfqA17 GLU 93 HA 0.05 0.21 0.97 -0.75 4.29 4.77 1xfqA17 GLU 93 HB2 -0.06 0.05 -0.02 -0.04 2.09 2.01 1xfqA17 GLU 93 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.89 1xfqA17 GLU 93 HG2 -0.24 -0.06 0.04 -0.04 2.34 2.04 1xfqA17 GLU 93 HG3 -0.22 -0.00 0.09 -0.04 2.34 2.16 1xfqA17 TYR 94 H 0.23 0.50 0.17 -0.55 8.29 8.63 1xfqA17 TYR 94 HA 0.07 0.15 1.03 -0.75 4.56 5.06 1xfqA17 TYR 94 HB2 0.53 -0.02 -0.10 -0.04 3.06 3.43 1xfqA17 TYR 94 HB3 0.27 -0.01 0.06 -0.04 2.98 3.26 1xfqA17 TYR 94 HD2 0.30 -0.03 -0.07 -0.04 7.15 7.31 1xfqA17 TYR 94 HE2 0.11 -0.05 -0.03 -0.04 6.85 6.84 1xfqA17 THR 95 H -0.31 0.17 0.15 -0.55 8.28 7.75 1xfqA17 THR 95 HA -0.15 0.34 0.86 -0.75 4.39 4.69 1xfqA17 THR 95 HB -0.14 -0.01 -0.04 -0.04 4.32 4.10 1xfqA17 THR 95 HG23 -0.19 0.01 -0.00 -0.04 1.22 1.00 1xfqA17 PHE 96 H -0.43 0.34 -0.06 -0.55 8.34 7.63 1xfqA17 PHE 96 HA -0.15 0.12 0.58 -0.75 4.62 4.41 1xfqA17 PHE 96 HB2 0.11 0.03 -0.06 -0.04 3.15 3.19 1xfqA17 PHE 96 HB3 0.12 0.10 -0.13 -0.04 3.06 3.11 1xfqA17 PHE 96 HD2 0.18 0.00 -0.15 -0.04 7.28 7.26 1xfqA17 PHE 96 HE2 0.12 -0.01 0.04 -0.04 7.38 7.49 1xfqA17 PHE 96 HZ 0.06 -0.01 0.02 -0.04 7.32 7.35 1xfqA17 ASP 97 H 0.01 0.23 -0.02 -0.55 8.40 8.08 1xfqA17 ASP 97 HA -0.20 0.19 0.42 -0.75 4.63 4.29 1xfqA17 ASP 97 HB2 -0.09 0.03 -0.04 -0.04 2.71 2.56 1xfqA17 ASP 97 HB3 -0.03 0.08 0.10 -0.04 2.70 2.80 1xfqA17 TYR 98 H -0.12 0.45 0.15 -0.55 8.29 8.21 1xfqA17 TYR 98 HA 0.13 0.13 0.57 -0.75 4.56 4.63 1xfqA17 TYR 98 HB2 0.10 0.02 0.06 -0.04 3.06 3.21 1xfqA17 TYR 98 HB3 0.26 0.02 0.09 -0.04 2.98 3.31 1xfqA17 TYR 98 HD2 0.02 0.03 -0.02 -0.04 7.15 7.15 1xfqA17 TYR 98 HE2 -0.03 0.00 0.03 -0.04 6.85 6.80 1xfqA17 GLN 99 H -0.66 -0.02 -0.24 -0.55 8.47 7.01 1xfqA17 GLN 99 HA -0.06 0.09 0.28 -0.75 4.36 3.92 1xfqA17 GLN 99 HB2 0.12 0.30 0.03 -0.04 2.15 2.55 1xfqA17 GLN 99 HB3 0.09 -0.04 0.05 -0.04 2.02 2.08 1xfqA17 GLN 99 HG2 -0.01 -0.02 -0.08 -0.04 2.40 2.25 1xfqA17 GLN 99 HG3 0.01 0.02 0.05 -0.04 2.39 2.44 1xfqA17 GLN 99 HE21 0.04 -0.00 -0.00 -0.04 6.97 6.96 1xfqA17 GLN 99 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1xfqA17 MET 100 H -0.14 0.20 -0.04 -0.55 8.47 7.94 1xfqA17 MET 100 HA -0.11 0.04 0.31 -0.75 4.52 4.01 1xfqA17 MET 100 HB2 -0.07 -0.03 -0.19 -0.04 2.15 1.83 1xfqA17 MET 100 HB3 -0.10 0.27 0.09 -0.04 2.03 2.25 1xfqA17 MET 100 HG2 -0.05 0.01 0.01 -0.04 2.63 2.56 1xfqA17 MET 100 HG3 -0.08 0.01 0.05 -0.04 2.56 2.51 1xfqA17 MET 100 HE3 -0.04 -0.00 -0.00 -0.04 2.10 2.02 1xfqA17 THR 101 H -0.52 -0.05 -1.04 -0.55 8.28 6.12 1xfqA17 THR 101 HA -0.21 0.29 0.90 -0.75 4.39 4.63 1xfqA17 THR 101 HB -0.98 -0.11 0.19 -0.04 4.32 3.39 1xfqA17 THR 101 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.01 1xfqA17 PRO 102 HA -0.22 0.03 0.02 -0.51 4.44 3.77 1xfqA17 PRO 102 HB2 -0.14 0.02 0.07 -0.04 2.28 2.19 1xfqA17 PRO 102 HB3 -0.13 -0.00 -0.10 -0.04 2.02 1.74 1xfqA17 PRO 102 HG2 -0.10 0.07 0.04 -0.04 2.03 2.00 1xfqA17 PRO 102 HG3 -0.12 0.01 -0.07 -0.04 2.03 1.81 1xfqA17 PRO 102 HD2 -0.13 0.12 0.14 -0.04 3.68 3.77 1xfqA17 PRO 102 HD3 -0.15 0.41 -0.10 -0.04 3.65 3.77 1xfqA17 THR 103 H -0.49 0.80 0.31 -0.55 8.28 8.36 1xfqA17 THR 103 HA -0.23 0.08 0.50 -0.75 4.39 3.99 1xfqA17 THR 103 HB -1.64 -0.01 0.34 -0.04 4.32 2.97 1xfqA17 THR 103 HG23 -0.14 0.00 -0.10 -0.04 1.22 0.94 1xfqA17 LYS 104 H -0.15 0.27 0.23 -0.55 8.42 8.21 1xfqA17 LYS 104 HA -0.09 0.10 0.62 -0.75 4.32 4.19 1xfqA17 LYS 104 HB2 -0.09 0.04 0.06 -0.04 1.87 1.84 1xfqA17 LYS 104 HB3 -0.06 -0.13 0.22 -0.04 1.79 1.78 1xfqA17 LYS 104 HG2 -0.02 0.06 -0.31 -0.04 1.46 1.14 1xfqA17 LYS 104 HG3 -0.06 0.00 -0.15 -0.04 1.46 1.21 1xfqA17 LYS 104 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 1xfqA17 LYS 104 HD3 -0.03 -0.08 -0.02 -0.04 1.68 1.50 1xfqA17 LYS 104 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.86 1xfqA17 LYS 104 HE3 -0.04 0.01 -0.13 -0.04 2.99 2.80 1xfqA17 VAL 105 H 0.10 0.69 0.38 -0.55 8.24 8.86 1xfqA17 VAL 105 HA 0.08 0.32 1.21 -0.75 4.13 4.98 1xfqA17 VAL 105 HB 0.17 0.00 0.25 -0.04 2.12 2.50 1xfqA17 VAL 105 HG13 0.17 -0.01 -0.11 -0.04 0.97 0.97 1xfqA17 VAL 105 HG23 0.37 0.04 0.07 -0.04 0.95 1.39 1xfqA17 LYS 106 H 0.12 0.57 0.46 -0.55 8.42 9.02 1xfqA17 LYS 106 HA 0.11 0.19 1.11 -0.75 4.32 4.98 1xfqA17 LYS 106 HB2 0.12 -0.05 0.06 -0.04 1.87 1.95 1xfqA17 LYS 106 HB3 0.10 0.03 -0.01 -0.04 1.79 1.86 1xfqA17 LYS 106 HG2 0.05 -0.03 -0.39 -0.04 1.46 1.05 1xfqA17 LYS 106 HG3 0.06 -0.00 -0.15 -0.04 1.46 1.33 1xfqA17 LYS 106 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 1xfqA17 LYS 106 HD3 0.00 -0.02 -0.15 -0.04 1.68 1.47 1xfqA17 LYS 106 HE2 0.02 -0.00 -0.11 -0.04 2.99 2.86 1xfqA17 LYS 106 HE3 0.03 0.03 -0.12 -0.04 2.99 2.88 1xfqA17 VAL 107 H 0.19 0.88 0.33 -0.55 8.24 9.09 1xfqA17 VAL 107 HA 0.21 0.27 0.84 -0.75 4.13 4.69 1xfqA17 VAL 107 HB 0.23 -0.07 -0.00 -0.04 2.12 2.24 1xfqA17 VAL 107 HG13 0.18 0.00 -0.15 -0.04 0.97 0.95 1xfqA17 VAL 107 HG23 0.29 -0.03 -0.01 -0.04 0.95 1.17 1xfqA17 HIS 108 H 0.32 0.80 0.18 -0.55 8.41 9.17 1xfqA17 HIS 108 HA 0.10 0.33 1.32 -0.75 4.63 5.63 1xfqA17 HIS 108 HB2 0.02 -0.02 0.06 -0.04 3.26 3.29 1xfqA17 HIS 108 HB3 0.02 -0.05 0.23 -0.04 3.20 3.36 1xfqA17 HIS 108 HD2 -0.47 -0.02 -0.04 -0.04 6.97 6.40 1xfqA17 HIS 108 HE1 -0.11 0.01 -0.15 -0.04 7.75 7.45 1xfqA17 MET 109 H 0.24 0.77 0.29 -0.55 8.47 9.22 1xfqA17 MET 109 HA 0.29 0.16 0.87 -0.75 4.52 5.09 1xfqA17 MET 109 HB2 0.21 -0.06 0.09 -0.04 2.15 2.34 1xfqA17 MET 109 HB3 0.28 0.11 0.08 -0.04 2.03 2.47 1xfqA17 MET 109 HG2 0.27 0.00 0.04 -0.04 2.63 2.90 1xfqA17 MET 109 HG3 0.24 -0.03 -0.14 -0.04 2.56 2.59 1xfqA17 MET 109 HE3 0.50 0.02 -0.08 -0.04 2.10 2.50 1xfqA17 LYS 110 H 0.34 0.22 0.25 -0.55 8.42 8.67 1xfqA17 LYS 110 HA 0.12 0.16 1.01 -0.75 4.32 4.86 1xfqA17 LYS 110 HB2 -0.02 0.09 -0.02 -0.04 1.87 1.88 1xfqA17 LYS 110 HB3 -0.23 0.06 -0.23 -0.04 1.79 1.34 1xfqA17 LYS 110 HG2 -0.11 -0.04 -0.07 -0.04 1.46 1.20 1xfqA17 LYS 110 HG3 0.06 -0.10 -0.10 -0.04 1.46 1.29 1xfqA17 LYS 110 HD2 -0.26 0.07 -0.11 -0.04 1.69 1.35 1xfqA17 LYS 110 HD3 -0.57 0.03 -0.11 -0.04 1.68 0.98 1xfqA17 LYS 110 HE2 -0.79 -0.01 -0.06 -0.04 2.99 2.08 1xfqA17 LYS 110 HE3 -1.31 -0.08 -0.07 -0.04 2.99 1.49 1xfqA17 LYS 111 H 0.23 0.24 -0.03 -0.55 8.42 8.30 1xfqA17 LYS 111 HA 0.50 0.02 0.71 -0.75 4.32 4.80 1xfqA17 LYS 111 HB2 0.39 -0.13 -0.05 -0.04 1.87 2.04 1xfqA17 LYS 111 HB3 0.18 -0.02 0.06 -0.04 1.79 1.96 1xfqA17 LYS 111 HG2 0.08 0.04 -0.19 -0.04 1.46 1.36 1xfqA17 LYS 111 HG3 0.09 0.06 0.01 -0.04 1.46 1.58 1xfqA17 LYS 111 HD2 0.21 -0.01 -0.18 -0.04 1.69 1.67 1xfqA17 LYS 111 HD3 0.11 -0.07 0.00 -0.04 1.68 1.68 1xfqA17 LYS 111 HE2 0.05 -0.08 0.01 -0.04 2.99 2.93 1xfqA17 LYS 111 HE3 0.07 0.02 0.04 -0.04 2.99 3.08 1xfqA17 ALA 112 H 0.09 0.48 0.44 -0.55 8.40 8.87 1xfqA17 ALA 112 HA 0.53 0.05 0.31 -0.75 4.34 4.48 1xfqA17 ALA 112 HB3 0.09 -0.04 -0.06 -0.04 1.41 1.36 1xfqA17 LEU 113 H 0.27 0.15 0.15 -0.55 8.37 8.39 1xfqA17 LEU 113 HA 0.07 0.19 0.39 -0.75 4.35 4.25 1xfqA17 LEU 113 HB2 0.12 -0.04 0.04 -0.04 1.64 1.71 1xfqA17 LEU 113 HB3 0.06 0.05 0.12 -0.04 1.64 1.83 1xfqA17 LEU 113 HG 0.10 -0.05 0.09 -0.04 1.64 1.73 1xfqA17 LEU 113 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 1xfqA17 LEU 113 HD23 0.04 0.03 -0.01 -0.04 0.89 0.92 1xfqA17 SER 114 H 0.09 -0.08 -0.64 -0.55 8.46 7.29 1xfqA17 SER 114 HA 0.02 0.14 0.48 -0.75 4.49 4.38 1xfqA17 SER 114 HB2 -0.04 -0.08 -0.11 -0.04 3.95 3.68 1xfqA17 SER 114 HB3 -0.02 0.05 0.01 -0.04 3.93 3.92 1xfqA17 GLY 115 H -0.03 0.38 -0.31 -0.55 8.43 7.92 1xfqA17 GLY 115 HA2 -0.04 0.12 0.29 -0.51 4.01 3.88 1xfqA17 GLY 115 HA3 -0.03 0.22 0.86 -0.51 4.01 4.54 1xfqA17 ASP 116 H -0.08 0.23 -0.20 -0.55 8.40 7.80 1xfqA17 ASP 116 HA -0.14 0.25 0.51 -0.75 4.63 4.50 1xfqA17 ASP 116 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.68 1xfqA17 ASP 116 HB3 -0.04 -0.04 0.19 -0.04 2.70 2.77 1xfqA17 SER 117 H -0.32 0.27 -0.63 -0.55 8.46 7.23 1xfqA17 SER 117 HA -0.18 -0.05 1.18 -0.75 4.49 4.69 1xfqA17 SER 117 HB2 -0.18 0.09 -0.20 -0.04 3.95 3.62 1xfqA17 SER 117 HB3 -0.12 0.01 -0.25 -0.04 3.93 3.53 1xfqA17 TYR 118 H 0.07 0.93 0.49 -0.55 8.29 9.23 1xfqA17 TYR 118 HA 0.22 0.05 1.02 -0.75 4.56 5.10 1xfqA17 TYR 118 HB2 0.26 -0.02 0.03 -0.04 3.06 3.28 1xfqA17 TYR 118 HB3 0.19 0.09 -0.05 -0.04 2.98 3.17 1xfqA17 TYR 118 HD2 0.03 -0.01 -0.03 -0.04 7.15 7.11 1xfqA17 TYR 118 HE2 -0.05 -0.00 -0.05 -0.04 6.85 6.71 1xfqA17 TRP 119 H 0.64 0.88 0.43 -0.55 7.97 9.37 1xfqA17 TRP 119 HA 0.14 -0.01 0.80 -0.75 4.62 4.80 1xfqA17 TRP 119 HB2 0.30 -0.04 0.19 -0.04 3.23 3.63 1xfqA17 TRP 119 HB3 0.28 0.05 0.09 -0.04 3.23 3.61 1xfqA17 TRP 119 HD1 0.11 0.23 0.03 -0.04 7.22 7.55 1xfqA17 TRP 119 HE1 0.06 -0.16 0.01 -0.04 10.20 10.07 1xfqA17 TRP 119 HE3 -0.27 0.02 -0.30 -0.04 7.59 7.00 1xfqA17 TRP 119 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.39 1xfqA17 TRP 119 HZ3 -0.16 0.09 -0.19 -0.04 7.13 6.83 1xfqA17 TRP 119 HH2 -0.00 0.03 -0.07 -0.04 7.19 7.11 1xfqA17 VAL 120 H 0.31 0.77 0.44 -0.55 8.24 9.22 1xfqA17 VAL 120 HA 0.32 0.10 0.71 -0.75 4.13 4.51 1xfqA17 VAL 120 HB 0.16 0.03 -0.10 -0.04 2.12 2.17 1xfqA17 VAL 120 HG13 0.00 0.02 0.20 -0.04 0.97 1.16 1xfqA17 VAL 120 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.85 1xfqA17 PHE 121 H 0.57 0.76 0.15 -0.55 8.34 9.27 1xfqA17 PHE 121 HA 0.16 0.27 0.78 -0.75 4.62 5.08 1xfqA17 PHE 121 HB2 0.17 -0.00 0.33 -0.04 3.15 3.61 1xfqA17 PHE 121 HB3 0.14 0.02 0.01 -0.04 3.06 3.18 1xfqA17 PHE 121 HD2 0.08 0.05 0.00 -0.04 7.28 7.37 1xfqA17 PHE 121 HE2 -0.25 -0.03 -0.04 -0.04 7.38 7.02 1xfqA17 PHE 121 HZ -0.71 -0.01 -0.05 -0.04 7.32 6.51 1xfqA17 VAL 122 H 0.14 0.63 0.41 -0.55 8.24 8.87 1xfqA17 VAL 122 HA 0.16 0.49 1.04 -0.75 4.13 5.07 1xfqA17 VAL 122 HB 0.08 -0.03 0.17 -0.04 2.12 2.29 1xfqA17 VAL 122 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 1xfqA17 VAL 122 HG23 0.07 0.03 0.08 -0.04 0.95 1.09 1xfqA17 LYS 123 H 0.12 0.31 0.38 -0.55 8.42 8.67 1xfqA17 LYS 123 HA 0.11 0.16 0.43 -0.75 4.32 4.27 1xfqA17 LYS 123 HB2 0.13 0.13 -0.18 -0.04 1.87 1.91 1xfqA17 LYS 123 HB3 0.09 -0.10 -0.05 -0.04 1.79 1.70 1xfqA17 LYS 123 HG2 0.07 -0.04 -0.09 -0.04 1.46 1.37 1xfqA17 LYS 123 HG3 0.06 -0.01 -0.18 -0.04 1.46 1.29 1xfqA17 LYS 123 HD2 0.08 0.00 0.00 -0.04 1.69 1.73 1xfqA17 LYS 123 HD3 0.10 0.00 0.15 -0.04 1.68 1.89 1xfqA17 LYS 123 HE2 0.12 0.07 0.11 -0.04 2.99 3.25 1xfqA17 LYS 123 HE3 0.09 -0.11 -0.01 -0.04 2.99 2.92 1xfqA17 ARG 124 H 0.07 0.29 0.14 -0.55 8.46 8.40 1xfqA17 ARG 124 HA 0.04 0.31 0.94 -0.75 4.34 4.87 1xfqA17 ARG 124 HB2 0.01 -0.00 -0.01 -0.04 1.90 1.85 1xfqA17 ARG 124 HB3 0.04 0.00 -0.04 -0.04 1.80 1.76 1xfqA17 ARG 124 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 1xfqA17 ARG 124 HG3 0.03 0.05 0.12 -0.04 1.67 1.82 1xfqA17 ARG 124 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1xfqA17 ARG 124 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1xfqA17 VAL 125 H 0.00 0.57 0.14 -0.55 8.24 8.41 1xfqA17 VAL 125 HA 0.01 0.21 0.65 -0.75 4.13 4.26 1xfqA17 VAL 125 HB -0.01 0.03 0.10 -0.04 2.12 2.20 1xfqA17 VAL 125 HG13 -0.00 0.00 0.04 -0.04 0.97 0.96 1xfqA17 VAL 125 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76