============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 7.015 -5.909 -1.103 -99.200 -91.000 TYR 17 0.840 1.422 -7.910 -3.444 -99.200 -91.000 PHE 37 1.000 -8.481 -3.753 9.890 -99.200 -91.000 PHE 38 1.000 -14.952 -7.692 7.307 -99.200 -91.000 PHE 50 1.000 5.906 0.156 7.343 -99.200 -91.000 TYR 51 0.840 -0.386 4.145 8.662 -99.200 -91.000 PHE 54 1.000 -4.989 3.282 4.023 -99.200 -91.000 PHE 67 1.000 8.423 12.561 1.499 -99.200 -91.000 TYR 69 0.840 7.990 6.019 2.893 -99.200 -91.000 PHE 71 1.000 11.031 0.185 3.286 -99.200 -91.000 TYR 73 0.840 15.496 5.378 8.787 -99.200 -91.000 HIS 83 0.900 1.015 8.090 -7.782 -99.200 -91.000 TYR 93 0.840 -8.306 5.944 -1.167 -99.200 -91.000 TRP 94 1.040 -4.348 1.770 -7.777 -99.200 -91.000 TRP6 94 1.020 -3.505 -0.020 -9.048 -99.200 -91.000 PHE 96 1.000 1.086 2.624 -8.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA14 LEU 26 H -0.00 0.17 0.07 -0.55 8.37 8.05 1xfqA14 LEU 26 HA 0.03 -0.07 0.27 -0.75 4.35 3.83 1xfqA14 LEU 26 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 1xfqA14 LEU 26 HB3 0.01 0.04 -0.09 -0.04 1.64 1.55 1xfqA14 LEU 26 HG 0.02 -0.02 0.07 -0.04 1.64 1.67 1xfqA14 LEU 26 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1xfqA14 LEU 26 HD23 0.05 0.02 0.13 -0.04 0.89 1.05 1xfqA14 ALA 27 H 0.03 0.09 0.15 -0.55 8.40 8.13 1xfqA14 ALA 27 HA -0.15 0.16 0.90 -0.75 4.34 4.49 1xfqA14 ALA 27 HB3 -0.10 -0.00 0.09 -0.04 1.41 1.35 1xfqA14 PHE 28 H 0.17 0.03 0.17 -0.55 8.34 8.15 1xfqA14 PHE 28 HA 0.05 0.20 0.87 -0.75 4.62 4.98 1xfqA14 PHE 28 HB2 0.02 -0.02 0.05 -0.04 3.15 3.16 1xfqA14 PHE 28 HB3 0.02 0.01 0.02 -0.04 3.06 3.08 1xfqA14 PHE 28 HD2 0.06 -0.02 -0.02 -0.04 7.28 7.26 1xfqA14 PHE 28 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 1xfqA14 PHE 28 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 1xfqA14 GLY 29 H 0.18 0.09 0.08 -0.55 8.43 8.23 1xfqA14 GLY 29 HA2 0.14 0.46 0.63 -0.51 4.01 4.72 1xfqA14 GLY 29 HA3 0.09 0.08 0.46 -0.51 4.01 4.13 1xfqA14 ALA 30 H 0.00 0.29 0.16 -0.55 8.40 8.31 1xfqA14 ALA 30 HA -0.40 0.17 0.98 -0.75 4.34 4.34 1xfqA14 ALA 30 HB3 -0.15 0.02 0.02 -0.04 1.41 1.26 1xfqA14 ILE 31 H -0.07 0.52 0.25 -0.55 8.25 8.40 1xfqA14 ILE 31 HA -0.06 0.19 1.07 -0.75 4.18 4.64 1xfqA14 ILE 31 HB 0.32 -0.01 0.12 -0.04 1.89 2.28 1xfqA14 ILE 31 HG12 -0.12 0.01 -0.29 -0.04 1.49 1.05 1xfqA14 ILE 31 HG13 0.12 -0.00 0.14 -0.04 1.21 1.42 1xfqA14 ILE 31 HG23 0.08 0.00 0.11 -0.04 0.93 1.08 1xfqA14 ILE 31 HD13 -0.12 -0.01 -0.06 -0.04 0.88 0.65 1xfqA14 GLN 32 H -0.52 0.76 0.40 -0.55 8.47 8.57 1xfqA14 GLN 32 HA -0.72 0.13 1.09 -0.75 4.36 4.11 1xfqA14 GLN 32 HB2 -1.42 0.04 -0.01 -0.04 2.15 0.72 1xfqA14 GLN 32 HB3 -4.20 0.01 0.06 -0.04 2.02 -2.15 1xfqA14 GLN 32 HG2 -0.95 0.12 0.20 -0.04 2.40 1.73 1xfqA14 GLN 32 HG3 -0.56 -0.31 0.15 -0.04 2.39 1.63 1xfqA14 GLN 32 HE21 -0.56 0.02 -0.11 -0.04 6.97 6.27 1xfqA14 GLN 32 HE22 -0.10 0.01 -0.06 -0.04 7.69 7.50 1xfqA14 LEU 33 H -0.22 0.70 0.32 -0.55 8.37 8.62 1xfqA14 LEU 33 HA -0.15 -0.07 1.08 -0.75 4.35 4.46 1xfqA14 LEU 33 HB2 -0.02 0.14 0.06 -0.04 1.64 1.78 1xfqA14 LEU 33 HB3 -0.09 -0.06 -0.04 -0.04 1.64 1.41 1xfqA14 LEU 33 HG 0.05 0.11 0.07 -0.04 1.64 1.82 1xfqA14 LEU 33 HD13 0.35 -0.06 -0.19 -0.04 0.93 0.99 1xfqA14 LEU 33 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.70 1xfqA14 ASP 34 H -0.06 0.83 0.35 -0.55 8.40 8.97 1xfqA14 ASP 34 HA -0.09 0.13 0.83 -0.75 4.63 4.74 1xfqA14 ASP 34 HB2 -0.06 0.15 0.19 -0.04 2.71 2.94 1xfqA14 ASP 34 HB3 -0.06 0.11 0.15 -0.04 2.70 2.86 1xfqA14 GLY 35 H -0.07 0.80 0.16 -0.55 8.43 8.78 1xfqA14 GLY 35 HA2 0.29 0.08 0.19 -0.51 4.01 4.06 1xfqA14 GLY 35 HA3 0.10 -0.01 0.09 -0.51 4.01 3.68 1xfqA14 ASP 36 H 0.10 0.18 -0.85 -0.55 8.40 7.29 1xfqA14 ASP 36 HA 0.10 0.20 0.78 -0.75 4.63 4.96 1xfqA14 ASP 36 HB2 0.04 0.08 -0.14 -0.04 2.71 2.65 1xfqA14 ASP 36 HB3 0.02 -0.11 -0.03 -0.04 2.70 2.53 1xfqA14 GLY 37 H 0.07 -0.12 0.16 -0.55 8.43 7.99 1xfqA14 GLY 37 HA2 -0.04 0.02 0.20 -0.51 4.01 3.67 1xfqA14 GLY 37 HA3 -0.03 0.22 0.83 -0.51 4.01 4.52 1xfqA14 ASN 38 H -0.01 -0.17 0.23 -0.55 8.53 8.03 1xfqA14 ASN 38 HA -0.07 0.32 0.86 -0.75 4.76 5.12 1xfqA14 ASN 38 HB2 -0.07 -0.11 0.12 -0.04 2.88 2.78 1xfqA14 ASN 38 HB3 -0.09 0.21 0.17 -0.04 2.79 3.04 1xfqA14 ASN 38 HD21 -0.06 -0.19 0.04 -0.04 7.03 6.78 1xfqA14 ASN 38 HD22 -0.16 0.23 -0.02 -0.04 7.74 7.75 1xfqA14 ILE 39 H -0.08 0.38 0.26 -0.55 8.25 8.26 1xfqA14 ILE 39 HA -0.11 0.04 0.73 -0.75 4.18 4.09 1xfqA14 ILE 39 HB -0.08 -0.20 0.13 -0.04 1.89 1.70 1xfqA14 ILE 39 HG12 -0.12 0.04 -0.02 -0.04 1.49 1.35 1xfqA14 ILE 39 HG13 -0.15 0.00 -0.33 -0.04 1.21 0.69 1xfqA14 ILE 39 HG23 -0.09 0.07 -0.16 -0.04 0.93 0.71 1xfqA14 ILE 39 HD13 -0.16 0.01 -0.12 -0.04 0.88 0.58 1xfqA14 LEU 40 H -0.14 0.35 0.40 -0.55 8.37 8.42 1xfqA14 LEU 40 HA -0.10 0.18 0.83 -0.75 4.35 4.51 1xfqA14 LEU 40 HB2 -0.18 -0.15 -0.17 -0.04 1.64 1.10 1xfqA14 LEU 40 HB3 -0.28 0.01 -0.02 -0.04 1.64 1.30 1xfqA14 LEU 40 HG -0.17 -0.03 -0.15 -0.04 1.64 1.25 1xfqA14 LEU 40 HD13 -0.11 0.00 -0.10 -0.04 0.93 0.68 1xfqA14 LEU 40 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 1xfqA14 GLN 41 H -0.24 0.62 0.30 -0.55 8.47 8.59 1xfqA14 GLN 41 HA -0.07 0.15 0.74 -0.75 4.36 4.42 1xfqA14 GLN 41 HB2 -0.12 0.09 -0.08 -0.04 2.15 2.00 1xfqA14 GLN 41 HB3 -0.29 -0.09 0.17 -0.04 2.02 1.77 1xfqA14 GLN 41 HG2 -0.06 -0.01 -0.30 -0.04 2.40 1.99 1xfqA14 GLN 41 HG3 -0.04 0.06 0.02 -0.04 2.39 2.39 1xfqA14 GLN 41 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 1xfqA14 GLN 41 HE22 0.07 -0.00 -0.02 -0.04 7.69 7.70 1xfqA14 TYR 42 H 0.04 0.22 0.12 -0.55 8.29 8.11 1xfqA14 TYR 42 HA -0.12 0.05 1.02 -0.75 4.56 4.75 1xfqA14 TYR 42 HB2 -0.09 0.09 0.16 -0.04 3.06 3.17 1xfqA14 TYR 42 HB3 -0.08 -0.03 0.23 -0.04 2.98 3.06 1xfqA14 TYR 42 HD2 -0.08 -0.05 0.00 -0.04 7.15 6.98 1xfqA14 TYR 42 HE2 -0.09 -0.05 -0.06 -0.04 6.85 6.60 1xfqA14 ASN 43 H -0.12 0.32 0.30 -0.55 8.53 8.48 1xfqA14 ASN 43 HA -0.17 0.11 0.77 -0.75 4.76 4.71 1xfqA14 ASN 43 HB2 -0.05 0.19 0.37 -0.04 2.88 3.35 1xfqA14 ASN 43 HB3 -0.05 -0.03 0.08 -0.04 2.79 2.75 1xfqA14 ASN 43 HD21 0.08 0.42 0.13 -0.04 7.03 7.62 1xfqA14 ASN 43 HD22 0.14 -0.08 -0.04 -0.04 7.74 7.73 1xfqA14 ALA 44 H -0.36 0.35 0.18 -0.55 8.40 8.02 1xfqA14 ALA 44 HA -0.32 0.21 0.81 -0.75 4.34 4.28 1xfqA14 ALA 44 HB3 -0.72 -0.00 -0.04 -0.04 1.41 0.60 1xfqA14 ALA 45 H -0.15 0.32 0.14 -0.55 8.40 8.15 1xfqA14 ALA 45 HA -0.08 0.09 0.60 -0.75 4.34 4.19 1xfqA14 ALA 45 HB3 -0.06 0.02 0.14 -0.04 1.41 1.46 1xfqA14 GLU 46 H -0.08 0.39 0.27 -0.55 8.60 8.63 1xfqA14 GLU 46 HA -0.05 0.15 0.92 -0.75 4.29 4.56 1xfqA14 GLU 46 HB2 -0.06 0.02 -0.12 -0.04 2.09 1.89 1xfqA14 GLU 46 HB3 -0.05 0.05 0.11 -0.04 1.99 2.06 1xfqA14 GLU 46 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.22 1xfqA14 GLU 46 HG3 -0.02 -0.07 -0.35 -0.04 2.34 1.86 1xfqA14 GLY 47 H -0.03 0.19 0.03 -0.55 8.43 8.08 1xfqA14 GLY 47 HA2 -0.02 0.16 0.61 -0.51 4.01 4.25 1xfqA14 GLY 47 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 1xfqA14 ASP 48 H -0.02 0.54 -0.30 -0.55 8.40 8.08 1xfqA14 ASP 48 HA -0.01 0.07 0.53 -0.75 4.63 4.47 1xfqA14 ASP 48 HB2 -0.01 -0.05 -0.07 -0.04 2.71 2.53 1xfqA14 ASP 48 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 1xfqA14 ILE 49 H -0.01 0.23 0.21 -0.55 8.25 8.14 1xfqA14 ILE 49 HA -0.01 0.17 0.82 -0.75 4.18 4.41 1xfqA14 ILE 49 HB -0.00 -0.06 0.22 -0.04 1.89 2.01 1xfqA14 ILE 49 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.38 1xfqA14 ILE 49 HG13 -0.01 0.08 -0.13 -0.04 1.21 1.11 1xfqA14 ILE 49 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.82 1xfqA14 ILE 49 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 1xfqA14 THR 50 H -0.00 0.20 0.22 -0.55 8.28 8.15 1xfqA14 THR 50 HA -0.00 0.16 0.41 -0.75 4.39 4.21 1xfqA14 THR 50 HB -0.00 0.16 -0.09 -0.04 4.32 4.35 1xfqA14 THR 50 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 1xfqA14 GLY 51 H -0.00 0.17 0.03 -0.55 8.43 8.08 1xfqA14 GLY 51 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1xfqA14 GLY 51 HA3 0.00 0.20 0.71 -0.51 4.01 4.40 1xfqA14 ARG 52 H 0.00 0.17 0.05 -0.55 8.46 8.13 1xfqA14 ARG 52 HA 0.00 0.16 0.61 -0.75 4.34 4.36 1xfqA14 ARG 52 HB2 0.00 0.04 0.17 -0.04 1.90 2.07 1xfqA14 ARG 52 HB3 0.00 0.00 0.08 -0.04 1.80 1.85 1xfqA14 ARG 52 HG2 0.00 -0.06 0.11 -0.04 1.67 1.69 1xfqA14 ARG 52 HG3 0.00 0.03 0.11 -0.04 1.67 1.78 1xfqA14 ARG 52 HD2 0.00 0.02 0.07 -0.04 3.22 3.27 1xfqA14 ARG 52 HD3 0.00 0.00 0.04 -0.04 3.22 3.23 1xfqA14 ASP 53 H 0.00 0.47 -0.43 -0.55 8.40 7.90 1xfqA14 ASP 53 HA 0.00 0.23 0.88 -0.75 4.63 5.00 1xfqA14 ASP 53 HB2 0.00 -0.03 -0.11 -0.04 2.71 2.53 1xfqA14 ASP 53 HB3 0.00 0.00 0.02 -0.04 2.70 2.68 1xfqA14 PRO 54 HA -0.00 0.03 0.30 -0.51 4.44 4.27 1xfqA14 PRO 54 HB2 0.00 -0.02 0.13 -0.04 2.28 2.36 1xfqA14 PRO 54 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 1xfqA14 PRO 54 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1xfqA14 PRO 54 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1xfqA14 PRO 54 HD2 0.01 0.09 0.25 -0.04 3.68 3.98 1xfqA14 PRO 54 HD3 0.00 0.22 -0.08 -0.04 3.65 3.75 1xfqA14 LYS 55 H -0.00 0.16 0.23 -0.55 8.42 8.26 1xfqA14 LYS 55 HA -0.01 0.06 0.81 -0.75 4.32 4.42 1xfqA14 LYS 55 HB2 -0.01 0.02 0.17 -0.04 1.87 2.02 1xfqA14 LYS 55 HB3 0.00 -0.09 0.01 -0.04 1.79 1.67 1xfqA14 LYS 55 HG2 0.00 0.21 0.12 -0.04 1.46 1.74 1xfqA14 LYS 55 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 1xfqA14 LYS 55 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 1xfqA14 LYS 55 HD3 0.00 0.06 -0.21 -0.04 1.68 1.49 1xfqA14 LYS 55 HE2 0.00 0.08 -0.02 -0.04 2.99 3.01 1xfqA14 LYS 55 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 1xfqA14 GLN 56 H -0.04 0.21 0.13 -0.55 8.47 8.22 1xfqA14 GLN 56 HA -0.05 0.17 0.39 -0.75 4.36 4.12 1xfqA14 GLN 56 HB2 -0.06 -0.03 0.04 -0.04 2.15 2.07 1xfqA14 GLN 56 HB3 -0.07 0.01 0.02 -0.04 2.02 1.94 1xfqA14 GLN 56 HG2 -0.02 0.01 -0.10 -0.04 2.40 2.25 1xfqA14 GLN 56 HG3 -0.02 0.14 -0.06 -0.04 2.39 2.42 1xfqA14 GLN 56 HE21 0.00 0.07 -0.01 -0.04 6.97 6.99 1xfqA14 GLN 56 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 1xfqA14 VAL 57 H -0.15 0.06 -0.12 -0.55 8.24 7.48 1xfqA14 VAL 57 HA -0.25 0.21 0.54 -0.75 4.13 3.87 1xfqA14 VAL 57 HB -1.03 0.02 0.08 -0.04 2.12 1.15 1xfqA14 VAL 57 HG13 -0.56 -0.00 0.05 -0.04 0.97 0.41 1xfqA14 VAL 57 HG23 -0.20 0.00 -0.06 -0.04 0.95 0.66 1xfqA14 ILE 58 H -0.11 0.38 -0.64 -0.55 8.25 7.33 1xfqA14 ILE 58 HA -0.07 0.01 0.41 -0.75 4.18 3.78 1xfqA14 ILE 58 HB -0.00 0.03 0.03 -0.04 1.89 1.91 1xfqA14 ILE 58 HG12 -0.02 -0.19 -0.40 -0.04 1.49 0.84 1xfqA14 ILE 58 HG13 -0.02 0.14 -0.14 -0.04 1.21 1.15 1xfqA14 ILE 58 HG23 0.09 0.05 0.07 -0.04 0.93 1.10 1xfqA14 ILE 58 HD13 0.05 0.02 -0.05 -0.04 0.88 0.85 1xfqA14 GLY 59 H -0.03 0.17 0.10 -0.55 8.43 8.12 1xfqA14 GLY 59 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 1xfqA14 GLY 59 HA3 -0.01 0.09 0.39 -0.51 4.01 3.97 1xfqA14 LYS 60 H -0.05 -0.04 -0.30 -0.55 8.42 7.48 1xfqA14 LYS 60 HA -0.02 0.18 0.58 -0.75 4.32 4.31 1xfqA14 LYS 60 HB2 -0.08 0.21 -0.04 -0.04 1.87 1.92 1xfqA14 LYS 60 HB3 -0.08 -0.27 0.13 -0.04 1.79 1.53 1xfqA14 LYS 60 HG2 -0.11 0.01 -0.03 -0.04 1.46 1.30 1xfqA14 LYS 60 HG3 -0.05 0.03 -0.18 -0.04 1.46 1.22 1xfqA14 LYS 60 HD2 0.02 0.01 -0.06 -0.04 1.69 1.61 1xfqA14 LYS 60 HD3 -0.03 0.07 0.02 -0.04 1.68 1.70 1xfqA14 LYS 60 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1xfqA14 LYS 60 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84 1xfqA14 ASN 61 H 0.00 0.29 0.23 -0.55 8.53 8.50 1xfqA14 ASN 61 HA -0.14 0.11 0.96 -0.75 4.76 4.94 1xfqA14 ASN 61 HB2 -0.14 -0.01 -0.04 -0.04 2.88 2.65 1xfqA14 ASN 61 HB3 -0.03 0.03 -0.04 -0.04 2.79 2.71 1xfqA14 ASN 61 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 1xfqA14 ASN 61 HD22 0.05 0.01 0.08 -0.04 7.74 7.84 1xfqA14 PHE 62 H -0.24 0.22 -0.01 -0.55 8.34 7.77 1xfqA14 PHE 62 HA -0.08 0.08 0.87 -0.75 4.62 4.74 1xfqA14 PHE 62 HB2 -0.11 0.07 -0.22 -0.04 3.15 2.85 1xfqA14 PHE 62 HB3 -0.14 0.01 -0.10 -0.04 3.06 2.78 1xfqA14 PHE 62 HD2 -0.04 0.08 -0.12 -0.04 7.28 7.16 1xfqA14 PHE 62 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 1xfqA14 PHE 62 HZ -0.01 0.12 0.01 -0.04 7.32 7.40 1xfqA14 PHE 63 H -0.41 -0.00 0.10 -0.55 8.34 7.48 1xfqA14 PHE 63 HA -0.09 0.27 0.97 -0.75 4.62 5.02 1xfqA14 PHE 63 HB2 -0.18 -0.14 0.14 -0.04 3.15 2.93 1xfqA14 PHE 63 HB3 -0.10 0.08 0.00 -0.04 3.06 3.00 1xfqA14 PHE 63 HD2 -0.07 0.01 -0.08 -0.04 7.28 7.10 1xfqA14 PHE 63 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 1xfqA14 PHE 63 HZ -0.01 0.02 -0.07 -0.04 7.32 7.21 1xfqA14 LYS 64 H -0.17 0.03 0.16 -0.55 8.42 7.88 1xfqA14 LYS 64 HA -0.16 0.23 0.66 -0.75 4.32 4.30 1xfqA14 LYS 64 HB2 -0.04 0.03 0.17 -0.04 1.87 1.99 1xfqA14 LYS 64 HB3 -0.02 0.11 -0.09 -0.04 1.79 1.75 1xfqA14 LYS 64 HG2 -0.03 -0.13 -0.07 -0.04 1.46 1.19 1xfqA14 LYS 64 HG3 -0.06 0.01 -0.06 -0.04 1.46 1.31 1xfqA14 LYS 64 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.60 1xfqA14 LYS 64 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1xfqA14 LYS 64 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1xfqA14 LYS 64 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1xfqA14 ASP 65 H -0.81 -0.05 0.10 -0.55 8.40 7.09 1xfqA14 ASP 65 HA -0.11 0.11 0.40 -0.75 4.63 4.28 1xfqA14 ASP 65 HB2 -0.21 0.03 0.07 -0.04 2.71 2.55 1xfqA14 ASP 65 HB3 -0.02 0.06 0.08 -0.04 2.70 2.78 1xfqA14 VAL 66 H 0.01 0.12 0.11 -0.55 8.24 7.93 1xfqA14 VAL 66 HA 0.06 0.21 0.41 -0.75 4.13 4.05 1xfqA14 VAL 66 HB 0.04 0.05 0.20 -0.04 2.12 2.36 1xfqA14 VAL 66 HG13 0.01 0.01 0.01 -0.04 0.97 0.97 1xfqA14 VAL 66 HG23 0.02 -0.01 0.08 -0.04 0.95 1.00 1xfqA14 ALA 67 H 0.22 0.35 -0.44 -0.55 8.40 7.98 1xfqA14 ALA 67 HA 0.08 0.11 0.59 -0.75 4.34 4.37 1xfqA14 ALA 67 HB3 0.15 -0.01 -0.01 -0.04 1.41 1.50 1xfqA14 PRO 68 HA 0.04 0.02 0.38 -0.51 4.44 4.37 1xfqA14 PRO 68 HB2 0.05 0.01 -0.05 -0.04 2.28 2.25 1xfqA14 PRO 68 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 1xfqA14 PRO 68 HG2 0.11 0.04 0.08 -0.04 2.03 2.23 1xfqA14 PRO 68 HG3 0.15 0.03 0.05 -0.04 2.03 2.22 1xfqA14 PRO 68 HD2 0.24 0.07 0.22 -0.04 3.68 4.16 1xfqA14 PRO 68 HD3 0.17 0.07 0.12 -0.04 3.65 3.98 1xfqA14 CYS 69 H 0.05 0.21 0.17 -0.55 8.50 8.38 1xfqA14 CYS 69 HA 0.04 0.07 0.83 -0.75 4.58 4.76 1xfqA14 CYS 69 HB2 0.04 0.05 0.10 -0.04 2.97 3.11 1xfqA14 CYS 69 HB3 0.03 -0.05 -0.01 -0.04 2.97 2.91 1xfqA14 THR 70 H 0.04 0.10 0.01 -0.55 8.28 7.87 1xfqA14 THR 70 HA 0.03 -0.03 0.32 -0.75 4.39 3.96 1xfqA14 THR 70 HB 0.03 0.23 0.15 -0.04 4.32 4.69 1xfqA14 THR 70 HG23 0.02 -0.01 0.09 -0.04 1.22 1.28 1xfqA14 ASP 71 H 0.03 0.08 0.10 -0.55 8.40 8.06 1xfqA14 ASP 71 HA 0.07 0.00 0.49 -0.75 4.63 4.43 1xfqA14 ASP 71 HB2 0.02 -0.00 0.17 -0.04 2.71 2.85 1xfqA14 ASP 71 HB3 0.02 0.04 -0.03 -0.04 2.70 2.69 1xfqA14 SER 72 H 0.10 0.12 0.09 -0.55 8.46 8.23 1xfqA14 SER 72 HA -0.01 0.24 0.91 -0.75 4.49 4.87 1xfqA14 SER 72 HB2 0.12 -0.05 0.21 -0.04 3.95 4.18 1xfqA14 SER 72 HB3 0.04 -0.05 0.10 -0.04 3.93 3.98 1xfqA14 PRO 73 HA -0.27 0.19 0.38 -0.51 4.44 4.23 1xfqA14 PRO 73 HB2 -0.11 0.04 0.15 -0.04 2.28 2.32 1xfqA14 PRO 73 HB3 -0.10 0.03 0.09 -0.04 2.02 1.99 1xfqA14 PRO 73 HG2 -0.05 0.04 0.00 -0.04 2.03 1.98 1xfqA14 PRO 73 HG3 -0.04 -0.02 -0.07 -0.04 2.03 1.86 1xfqA14 PRO 73 HD2 -0.06 0.12 0.02 -0.04 3.68 3.72 1xfqA14 PRO 73 HD3 -0.03 0.29 -0.24 -0.04 3.65 3.63 1xfqA14 GLU 74 H -0.24 0.29 -0.70 -0.55 8.60 7.40 1xfqA14 GLU 74 HA -0.28 0.14 0.58 -0.75 4.29 3.98 1xfqA14 GLU 74 HB2 -0.35 -0.02 0.03 -0.04 2.09 1.71 1xfqA14 GLU 74 HB3 -0.67 0.03 0.03 -0.04 1.99 1.33 1xfqA14 GLU 74 HG2 -0.13 0.04 -0.04 -0.04 2.34 2.16 1xfqA14 GLU 74 HG3 -0.12 -0.09 -0.15 -0.04 2.34 1.95 1xfqA14 PHE 75 H -0.40 0.20 0.09 -0.55 8.34 7.68 1xfqA14 PHE 75 HA -0.12 0.18 0.74 -0.75 4.62 4.67 1xfqA14 PHE 75 HB2 -0.05 0.03 -0.04 -0.04 3.15 3.05 1xfqA14 PHE 75 HB3 -0.01 -0.14 0.08 -0.04 3.06 2.95 1xfqA14 PHE 75 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 1xfqA14 PHE 75 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.33 1xfqA14 PHE 75 HZ 0.11 0.01 -0.05 -0.04 7.32 7.35 1xfqA14 TYR 76 H 0.18 0.09 0.03 -0.55 8.29 8.03 1xfqA14 TYR 76 HA 0.08 -0.06 0.35 -0.75 4.56 4.17 1xfqA14 TYR 76 HB2 0.15 -0.21 -0.03 -0.04 3.06 2.93 1xfqA14 TYR 76 HB3 -0.08 0.05 -0.02 -0.04 2.98 2.89 1xfqA14 TYR 76 HD2 0.00 -0.15 -0.21 -0.04 7.15 6.75 1xfqA14 TYR 76 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1xfqA14 GLY 77 H 0.14 0.06 0.05 -0.55 8.43 8.14 1xfqA14 GLY 77 HA2 -0.11 0.22 0.17 -0.51 4.01 3.77 1xfqA14 GLY 77 HA3 -0.02 0.01 0.25 -0.51 4.01 3.75 1xfqA14 LYS 78 H 0.09 0.03 -0.02 -0.55 8.42 7.97 1xfqA14 LYS 78 HA 0.06 0.30 0.69 -0.75 4.32 4.61 1xfqA14 LYS 78 HB2 -0.03 -0.01 -0.03 -0.04 1.87 1.76 1xfqA14 LYS 78 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.79 1xfqA14 LYS 78 HG2 -0.03 -0.09 -0.53 -0.04 1.46 0.77 1xfqA14 LYS 78 HG3 -0.03 0.05 -0.12 -0.04 1.46 1.32 1xfqA14 LYS 78 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1xfqA14 LYS 78 HD3 -0.01 0.19 0.05 -0.04 1.68 1.86 1xfqA14 LYS 78 HE2 -0.08 0.03 -0.10 -0.04 2.99 2.80 1xfqA14 LYS 78 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.82 1xfqA14 PHE 79 H 0.33 0.32 -0.28 -0.55 8.34 8.15 1xfqA14 PHE 79 HA -0.09 0.03 0.03 -0.75 4.62 3.84 1xfqA14 PHE 79 HB2 0.02 -0.04 0.01 -0.04 3.15 3.10 1xfqA14 PHE 79 HB3 -0.28 0.09 0.01 -0.04 3.06 2.83 1xfqA14 PHE 79 HD2 -0.11 -0.03 -0.16 -0.04 7.28 6.94 1xfqA14 PHE 79 HE2 -0.05 0.07 -0.21 -0.04 7.38 7.15 1xfqA14 PHE 79 HZ -0.02 0.07 -0.15 -0.04 7.32 7.18 1xfqA14 LYS 80 H 0.07 0.13 -0.18 -0.55 8.42 7.89 1xfqA14 LYS 80 HA -0.08 0.16 0.37 -0.75 4.32 4.01 1xfqA14 LYS 80 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 1xfqA14 LYS 80 HB3 0.01 0.03 -0.02 -0.04 1.79 1.78 1xfqA14 LYS 80 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1xfqA14 LYS 80 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 1xfqA14 LYS 80 HD2 0.03 0.05 -0.02 -0.04 1.69 1.70 1xfqA14 LYS 80 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 1xfqA14 LYS 80 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.85 1xfqA14 LYS 80 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 1xfqA14 GLU 81 H -0.03 0.16 -0.10 -0.55 8.60 8.09 1xfqA14 GLU 81 HA -0.04 0.11 0.52 -0.75 4.29 4.13 1xfqA14 GLU 81 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1xfqA14 GLU 81 HB3 -0.03 0.08 0.10 -0.04 1.99 2.10 1xfqA14 GLU 81 HG2 -0.04 -0.01 -0.10 -0.04 2.34 2.15 1xfqA14 GLU 81 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1xfqA14 GLY 82 H -0.17 0.64 -0.29 -0.55 8.43 8.07 1xfqA14 GLY 82 HA2 -0.20 0.05 0.25 -0.51 4.01 3.61 1xfqA14 GLY 82 HA3 -0.41 0.03 0.13 -0.51 4.01 3.25 1xfqA14 VAL 83 H -0.37 0.38 -0.29 -0.55 8.24 7.41 1xfqA14 VAL 83 HA -0.12 -0.00 0.41 -0.75 4.13 3.66 1xfqA14 VAL 83 HB -0.13 0.14 0.19 -0.04 2.12 2.28 1xfqA14 VAL 83 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1xfqA14 VAL 83 HG23 -0.39 0.09 0.02 -0.04 0.95 0.63 1xfqA14 ALA 84 H -0.09 0.32 -0.21 -0.55 8.40 7.87 1xfqA14 ALA 84 HA -0.00 0.09 0.27 -0.75 4.34 3.95 1xfqA14 ALA 84 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 1xfqA14 SER 85 H -0.05 0.54 -0.17 -0.55 8.46 8.23 1xfqA14 SER 85 HA -0.01 0.07 0.59 -0.75 4.49 4.38 1xfqA14 SER 85 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 1xfqA14 SER 85 HB3 -0.04 -0.11 0.01 -0.04 3.93 3.75 1xfqA14 GLY 86 H -0.01 0.24 -0.49 -0.55 8.43 7.63 1xfqA14 GLY 86 HA2 0.12 0.10 0.32 -0.51 4.01 4.03 1xfqA14 GLY 86 HA3 0.05 0.14 0.56 -0.51 4.01 4.26 1xfqA14 ASN 87 H 0.03 0.17 -0.17 -0.55 8.53 8.02 1xfqA14 ASN 87 HA 0.23 0.08 0.52 -0.75 4.76 4.84 1xfqA14 ASN 87 HB2 0.08 -0.04 0.11 -0.04 2.88 2.98 1xfqA14 ASN 87 HB3 0.07 0.19 -0.12 -0.04 2.79 2.89 1xfqA14 ASN 87 HD21 0.04 0.11 -0.42 -0.04 7.03 6.72 1xfqA14 ASN 87 HD22 0.02 -0.00 -0.13 -0.04 7.74 7.58 1xfqA14 LEU 88 H -0.10 0.24 -0.02 -0.55 8.37 7.94 1xfqA14 LEU 88 HA -0.13 0.03 0.51 -0.75 4.35 4.01 1xfqA14 LEU 88 HB2 -1.15 0.04 -0.10 -0.04 1.64 0.38 1xfqA14 LEU 88 HB3 -0.53 -0.01 -0.01 -0.04 1.64 1.05 1xfqA14 LEU 88 HG -0.28 -0.04 -0.08 -0.04 1.64 1.20 1xfqA14 LEU 88 HD13 -0.60 -0.00 -0.12 -0.04 0.93 0.16 1xfqA14 LEU 88 HD23 -0.02 -0.01 -0.24 -0.04 0.89 0.58 1xfqA14 ASN 89 H 0.03 0.35 0.25 -0.55 8.53 8.61 1xfqA14 ASN 89 HA 0.14 0.52 1.17 -0.75 4.76 5.84 1xfqA14 ASN 89 HB2 0.13 -0.16 -0.05 -0.04 2.88 2.75 1xfqA14 ASN 89 HB3 0.09 0.10 0.12 -0.04 2.79 3.07 1xfqA14 ASN 89 HD21 0.09 0.01 0.03 -0.04 7.03 7.12 1xfqA14 ASN 89 HD22 0.12 -0.02 -0.09 -0.04 7.74 7.70 1xfqA14 THR 90 H 0.19 0.67 0.28 -0.55 8.28 8.87 1xfqA14 THR 90 HA 0.10 0.21 0.89 -0.75 4.39 4.83 1xfqA14 THR 90 HB 0.12 -0.11 0.02 -0.04 4.32 4.31 1xfqA14 THR 90 HG23 0.06 0.03 -0.02 -0.04 1.22 1.24 1xfqA14 MET 91 H 0.11 0.25 0.16 -0.55 8.47 8.44 1xfqA14 MET 91 HA 0.19 0.40 0.83 -0.75 4.52 5.19 1xfqA14 MET 91 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 1xfqA14 MET 91 HB3 -0.13 -0.00 0.07 -0.04 2.03 1.92 1xfqA14 MET 91 HG2 -0.01 -0.06 0.04 -0.04 2.63 2.56 1xfqA14 MET 91 HG3 0.02 0.00 0.09 -0.04 2.56 2.63 1xfqA14 MET 91 HE3 -0.04 0.00 -0.01 -0.04 2.10 2.01 1xfqA14 PHE 92 H 0.24 0.51 0.31 -0.55 8.34 8.85 1xfqA14 PHE 92 HA 0.07 0.12 0.69 -0.75 4.62 4.75 1xfqA14 PHE 92 HB2 0.07 0.08 -0.33 -0.04 3.15 2.93 1xfqA14 PHE 92 HB3 0.13 -0.07 -0.13 -0.04 3.06 2.96 1xfqA14 PHE 92 HD2 0.12 -0.01 -0.11 -0.04 7.28 7.24 1xfqA14 PHE 92 HE2 0.08 -0.02 -0.04 -0.04 7.38 7.36 1xfqA14 PHE 92 HZ 0.05 -0.00 0.01 -0.04 7.32 7.34 1xfqA14 GLU 93 H -0.90 0.20 0.16 -0.55 8.60 7.51 1xfqA14 GLU 93 HA -0.09 0.41 1.30 -0.75 4.29 5.16 1xfqA14 GLU 93 HB2 -0.30 -0.03 0.19 -0.04 2.09 1.91 1xfqA14 GLU 93 HB3 -0.15 0.05 -0.01 -0.04 1.99 1.84 1xfqA14 GLU 93 HG2 -0.07 0.02 -0.05 -0.04 2.34 2.20 1xfqA14 GLU 93 HG3 -0.13 -0.09 -0.11 -0.04 2.34 1.97 1xfqA14 TYR 94 H -0.10 0.42 0.27 -0.55 8.29 8.32 1xfqA14 TYR 94 HA 0.00 0.21 0.94 -0.75 4.56 4.97 1xfqA14 TYR 94 HB2 0.21 0.06 0.00 -0.04 3.06 3.29 1xfqA14 TYR 94 HB3 0.51 -0.01 -0.22 -0.04 2.98 3.22 1xfqA14 TYR 94 HD2 0.19 0.05 -0.32 -0.04 7.15 7.03 1xfqA14 TYR 94 HE2 0.13 0.04 -0.07 -0.04 6.85 6.91 1xfqA14 THR 95 H 0.16 0.20 0.09 -0.55 8.28 8.18 1xfqA14 THR 95 HA -0.23 0.37 0.92 -0.75 4.39 4.70 1xfqA14 THR 95 HB -0.84 0.02 -0.09 -0.04 4.32 3.37 1xfqA14 THR 95 HG23 -0.16 -0.01 -0.45 -0.04 1.22 0.55 1xfqA14 PHE 96 H -0.07 0.30 0.22 -0.55 8.34 8.24 1xfqA14 PHE 96 HA -0.01 0.22 0.55 -0.75 4.62 4.62 1xfqA14 PHE 96 HB2 0.07 0.04 0.09 -0.04 3.15 3.31 1xfqA14 PHE 96 HB3 0.08 -0.04 0.03 -0.04 3.06 3.09 1xfqA14 PHE 96 HD2 -0.05 0.03 -0.03 -0.04 7.28 7.19 1xfqA14 PHE 96 HE2 -0.08 -0.02 -0.11 -0.04 7.38 7.12 1xfqA14 PHE 96 HZ -0.10 -0.02 -0.07 -0.04 7.32 7.08 1xfqA14 ASP 97 H -0.88 0.20 -0.03 -0.55 8.40 7.14 1xfqA14 ASP 97 HA -0.27 0.20 0.86 -0.75 4.63 4.67 1xfqA14 ASP 97 HB2 -1.11 -0.01 -0.16 -0.04 2.71 1.38 1xfqA14 ASP 97 HB3 -0.64 -0.06 0.04 -0.04 2.70 1.99 1xfqA14 TYR 98 H 0.00 0.22 0.04 -0.55 8.29 8.01 1xfqA14 TYR 98 HA -0.10 0.12 0.97 -0.75 4.56 4.79 1xfqA14 TYR 98 HB2 -0.06 -0.01 0.16 -0.04 3.06 3.11 1xfqA14 TYR 98 HB3 -0.05 0.07 0.03 -0.04 2.98 2.99 1xfqA14 TYR 98 HD2 -0.06 0.00 -0.08 -0.04 7.15 6.98 1xfqA14 TYR 98 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.75 1xfqA14 GLN 99 H -0.06 0.32 0.06 -0.55 8.47 8.24 1xfqA14 GLN 99 HA 0.00 0.22 0.84 -0.75 4.36 4.68 1xfqA14 GLN 99 HB2 -0.05 0.06 0.14 -0.04 2.15 2.26 1xfqA14 GLN 99 HB3 -0.02 -0.15 0.21 -0.04 2.02 2.03 1xfqA14 GLN 99 HG2 -0.09 -0.06 -0.24 -0.04 2.40 1.96 1xfqA14 GLN 99 HG3 -0.05 0.00 -0.03 -0.04 2.39 2.28 1xfqA14 GLN 99 HE21 -0.05 -0.07 -0.15 -0.04 6.97 6.65 1xfqA14 GLN 99 HE22 -0.00 0.04 -0.06 -0.04 7.69 7.62 1xfqA14 MET 100 H -0.01 0.09 0.13 -0.55 8.47 8.13 1xfqA14 MET 100 HA 0.00 0.10 0.48 -0.75 4.52 4.35 1xfqA14 MET 100 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.13 1xfqA14 MET 100 HB3 -0.00 0.04 0.05 -0.04 2.03 2.07 1xfqA14 MET 100 HG2 -0.00 0.03 0.05 -0.04 2.63 2.66 1xfqA14 MET 100 HG3 -0.00 0.04 0.07 -0.04 2.56 2.62 1xfqA14 MET 100 HE3 -0.01 -0.00 0.05 -0.04 2.10 2.10 1xfqA14 THR 101 H -0.02 -0.01 -0.08 -0.55 8.28 7.62 1xfqA14 THR 101 HA -0.02 0.28 0.85 -0.75 4.39 4.74 1xfqA14 THR 101 HB -0.04 0.08 -0.05 -0.04 4.32 4.27 1xfqA14 THR 101 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.11 1xfqA14 PRO 102 HA -0.11 0.10 0.69 -0.51 4.44 4.61 1xfqA14 PRO 102 HB2 -0.05 -0.03 0.13 -0.04 2.28 2.29 1xfqA14 PRO 102 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1xfqA14 PRO 102 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1xfqA14 PRO 102 HG3 0.03 0.10 0.04 -0.04 2.03 2.16 1xfqA14 PRO 102 HD2 -0.03 0.05 0.18 -0.04 3.68 3.85 1xfqA14 PRO 102 HD3 -0.01 0.24 0.20 -0.04 3.65 4.04 1xfqA14 THR 103 H -0.28 0.44 0.26 -0.55 8.28 8.14 1xfqA14 THR 103 HA -0.14 0.00 0.39 -0.75 4.39 3.89 1xfqA14 THR 103 HB -0.62 -0.07 0.35 -0.04 4.32 3.94 1xfqA14 THR 103 HG23 -0.15 -0.01 -0.10 -0.04 1.22 0.93 1xfqA14 LYS 104 H -0.09 0.19 0.32 -0.55 8.42 8.29 1xfqA14 LYS 104 HA -0.13 0.23 0.68 -0.75 4.32 4.34 1xfqA14 LYS 104 HB2 -0.08 0.06 -0.07 -0.04 1.87 1.74 1xfqA14 LYS 104 HB3 -0.06 -0.08 0.16 -0.04 1.79 1.76 1xfqA14 LYS 104 HG2 -0.09 0.04 -0.32 -0.04 1.46 1.05 1xfqA14 LYS 104 HG3 -0.09 -0.03 -0.35 -0.04 1.46 0.95 1xfqA14 LYS 104 HD2 -0.06 -0.04 -0.06 -0.04 1.69 1.49 1xfqA14 LYS 104 HD3 -0.09 0.01 -0.11 -0.04 1.68 1.44 1xfqA14 LYS 104 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.86 1xfqA14 LYS 104 HE3 -0.05 0.01 -0.10 -0.04 2.99 2.80 1xfqA14 VAL 105 H -0.18 0.64 0.41 -0.55 8.24 8.56 1xfqA14 VAL 105 HA -0.03 0.36 1.13 -0.75 4.13 4.83 1xfqA14 VAL 105 HB -0.08 -0.09 0.04 -0.04 2.12 1.94 1xfqA14 VAL 105 HG13 0.07 -0.02 -0.30 -0.04 0.97 0.69 1xfqA14 VAL 105 HG23 -0.44 0.01 0.02 -0.04 0.95 0.51 1xfqA14 LYS 106 H -0.00 0.61 0.38 -0.55 8.42 8.85 1xfqA14 LYS 106 HA 0.01 0.22 1.11 -0.75 4.32 4.91 1xfqA14 LYS 106 HB2 0.03 -0.04 0.18 -0.04 1.87 2.00 1xfqA14 LYS 106 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 1xfqA14 LYS 106 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1xfqA14 LYS 106 HG3 -0.04 0.01 -0.13 -0.04 1.46 1.26 1xfqA14 LYS 106 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 1xfqA14 LYS 106 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 1xfqA14 LYS 106 HE2 -0.01 -0.01 -0.18 -0.04 2.99 2.75 1xfqA14 LYS 106 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1xfqA14 VAL 107 H 0.18 0.79 0.38 -0.55 8.24 9.05 1xfqA14 VAL 107 HA 0.21 0.48 1.15 -0.75 4.13 5.21 1xfqA14 VAL 107 HB 0.29 -0.05 0.08 -0.04 2.12 2.40 1xfqA14 VAL 107 HG13 0.28 -0.01 -0.07 -0.04 0.97 1.12 1xfqA14 VAL 107 HG23 0.42 -0.02 0.08 -0.04 0.95 1.39 1xfqA14 HIS 108 H 0.34 0.71 0.31 -0.55 8.41 9.23 1xfqA14 HIS 108 HA 0.14 0.41 0.58 -0.75 4.63 5.00 1xfqA14 HIS 108 HB2 0.01 0.05 0.07 -0.04 3.26 3.35 1xfqA14 HIS 108 HB3 0.01 -0.07 0.21 -0.04 3.20 3.31 1xfqA14 HIS 108 HD2 0.06 0.21 -0.25 -0.04 6.97 6.95 1xfqA14 HIS 108 HE1 -0.21 0.01 -0.08 -0.04 7.75 7.42 1xfqA14 MET 109 H 0.28 0.51 0.17 -0.55 8.47 8.88 1xfqA14 MET 109 HA 0.26 0.30 0.99 -0.75 4.52 5.32 1xfqA14 MET 109 HB2 0.17 -0.13 0.16 -0.04 2.15 2.31 1xfqA14 MET 109 HB3 0.20 0.09 0.07 -0.04 2.03 2.35 1xfqA14 MET 109 HG2 0.23 0.07 0.10 -0.04 2.63 2.98 1xfqA14 MET 109 HG3 0.23 -0.04 -0.04 -0.04 2.56 2.67 1xfqA14 MET 109 HE3 0.20 0.00 -0.01 -0.04 2.10 2.25 1xfqA14 LYS 110 H 0.28 0.21 0.23 -0.55 8.42 8.59 1xfqA14 LYS 110 HA 0.12 0.19 1.27 -0.75 4.32 5.15 1xfqA14 LYS 110 HB2 -0.04 0.11 -0.05 -0.04 1.87 1.86 1xfqA14 LYS 110 HB3 -0.68 -0.02 -0.28 -0.04 1.79 0.77 1xfqA14 LYS 110 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 1xfqA14 LYS 110 HG3 0.08 -0.05 -0.23 -0.04 1.46 1.22 1xfqA14 LYS 110 HD2 -0.19 0.09 -0.11 -0.04 1.69 1.44 1xfqA14 LYS 110 HD3 -0.55 0.01 -0.09 -0.04 1.68 1.01 1xfqA14 LYS 110 HE2 -0.60 -0.03 -0.04 -0.04 2.99 2.28 1xfqA14 LYS 110 HE3 -0.76 -0.06 -0.07 -0.04 2.99 2.05 1xfqA14 LYS 111 H 0.24 0.24 -0.07 -0.55 8.42 8.28 1xfqA14 LYS 111 HA 0.34 0.03 0.70 -0.75 4.32 4.63 1xfqA14 LYS 111 HB2 0.42 -0.17 -0.03 -0.04 1.87 2.05 1xfqA14 LYS 111 HB3 0.17 -0.01 0.04 -0.04 1.79 1.95 1xfqA14 LYS 111 HG2 0.03 0.27 -0.28 -0.04 1.46 1.43 1xfqA14 LYS 111 HG3 0.02 -0.10 0.01 -0.04 1.46 1.36 1xfqA14 LYS 111 HD2 0.13 0.03 0.23 -0.04 1.69 2.04 1xfqA14 LYS 111 HD3 0.08 -0.06 -0.02 -0.04 1.68 1.64 1xfqA14 LYS 111 HE2 0.03 -0.05 0.09 -0.04 2.99 3.01 1xfqA14 LYS 111 HE3 0.04 -0.01 0.06 -0.04 2.99 3.05 1xfqA14 ALA 112 H 0.03 0.56 0.40 -0.55 8.40 8.84 1xfqA14 ALA 112 HA 0.46 0.02 0.35 -0.75 4.34 4.41 1xfqA14 ALA 112 HB3 0.15 -0.04 -0.03 -0.04 1.41 1.45 1xfqA14 LEU 113 H 0.18 0.09 0.13 -0.55 8.37 8.22 1xfqA14 LEU 113 HA 0.04 0.16 0.25 -0.75 4.35 4.05 1xfqA14 LEU 113 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 1xfqA14 LEU 113 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 1xfqA14 LEU 113 HG 0.02 0.04 0.02 -0.04 1.64 1.68 1xfqA14 LEU 113 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1xfqA14 LEU 113 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1xfqA14 SER 114 H 0.09 -0.11 -0.39 -0.55 8.46 7.49 1xfqA14 SER 114 HA 0.02 0.12 0.56 -0.75 4.49 4.44 1xfqA14 SER 114 HB2 0.01 -0.08 0.09 -0.04 3.95 3.94 1xfqA14 SER 114 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 1xfqA14 GLY 115 H -0.03 -0.02 -0.05 -0.55 8.43 7.78 1xfqA14 GLY 115 HA2 -0.09 0.10 0.29 -0.51 4.01 3.80 1xfqA14 GLY 115 HA3 -0.04 0.23 0.73 -0.51 4.01 4.42 1xfqA14 ASP 116 H -0.15 0.25 0.18 -0.55 8.40 8.13 1xfqA14 ASP 116 HA -0.14 0.09 0.38 -0.75 4.63 4.21 1xfqA14 ASP 116 HB2 -0.04 0.04 -0.04 -0.04 2.71 2.62 1xfqA14 ASP 116 HB3 -0.06 0.12 0.02 -0.04 2.70 2.73 1xfqA14 SER 117 H -0.60 0.23 -0.13 -0.55 8.46 7.41 1xfqA14 SER 117 HA -0.23 -0.10 0.65 -0.75 4.49 4.05 1xfqA14 SER 117 HB2 -0.20 0.11 -0.01 -0.04 3.95 3.81 1xfqA14 SER 117 HB3 -0.15 0.06 0.11 -0.04 3.93 3.92 1xfqA14 TYR 118 H -0.04 0.82 0.26 -0.55 8.29 8.78 1xfqA14 TYR 118 HA 0.16 0.15 1.06 -0.75 4.56 5.17 1xfqA14 TYR 118 HB2 0.01 -0.03 -0.09 -0.04 3.06 2.91 1xfqA14 TYR 118 HB3 0.07 0.10 -0.17 -0.04 2.98 2.94 1xfqA14 TYR 118 HD2 -0.07 0.07 -0.16 -0.04 7.15 6.94 1xfqA14 TYR 118 HE2 -0.08 0.06 -0.09 -0.04 6.85 6.70 1xfqA14 TRP 119 H 0.56 0.93 0.42 -0.55 7.97 9.32 1xfqA14 TRP 119 HA 0.04 0.07 1.04 -0.75 4.62 5.01 1xfqA14 TRP 119 HB2 0.21 -0.04 0.21 -0.04 3.23 3.58 1xfqA14 TRP 119 HB3 -0.04 0.03 0.14 -0.04 3.23 3.32 1xfqA14 TRP 119 HD1 0.06 0.17 -0.02 -0.04 7.22 7.39 1xfqA14 TRP 119 HE1 0.03 -0.12 0.01 -0.04 10.20 10.08 1xfqA14 TRP 119 HE3 -0.58 0.01 -0.27 -0.04 7.59 6.71 1xfqA14 TRP 119 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 1xfqA14 TRP 119 HZ3 -0.18 0.05 -0.19 -0.04 7.13 6.77 1xfqA14 TRP 119 HH2 0.00 0.03 -0.04 -0.04 7.19 7.14 1xfqA14 VAL 120 H 0.17 0.91 0.42 -0.55 8.24 9.19 1xfqA14 VAL 120 HA 0.25 0.10 0.79 -0.75 4.13 4.53 1xfqA14 VAL 120 HB 0.09 -0.04 0.26 -0.04 2.12 2.39 1xfqA14 VAL 120 HG13 0.12 -0.02 -0.16 -0.04 0.97 0.88 1xfqA14 VAL 120 HG23 0.14 -0.00 -0.22 -0.04 0.95 0.82 1xfqA14 PHE 121 H 0.48 0.72 0.22 -0.55 8.34 9.21 1xfqA14 PHE 121 HA 0.17 0.35 1.17 -0.75 4.62 5.55 1xfqA14 PHE 121 HB2 0.17 -0.06 0.31 -0.04 3.15 3.53 1xfqA14 PHE 121 HB3 0.12 0.07 0.13 -0.04 3.06 3.35 1xfqA14 PHE 121 HD2 0.05 0.17 0.09 -0.04 7.28 7.55 1xfqA14 PHE 121 HE2 -0.27 -0.02 -0.01 -0.04 7.38 7.04 1xfqA14 PHE 121 HZ -0.81 -0.01 -0.03 -0.04 7.32 6.43 1xfqA14 VAL 122 H 0.19 0.59 0.30 -0.55 8.24 8.77 1xfqA14 VAL 122 HA 0.13 0.37 0.83 -0.75 4.13 4.70 1xfqA14 VAL 122 HB 0.07 0.01 -0.29 -0.04 2.12 1.87 1xfqA14 VAL 122 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.87 1xfqA14 VAL 122 HG23 -0.10 -0.01 -0.16 -0.04 0.95 0.64 1xfqA14 LYS 123 H 0.05 0.24 0.24 -0.55 8.42 8.40 1xfqA14 LYS 123 HA 0.07 0.14 0.76 -0.75 4.32 4.53 1xfqA14 LYS 123 HB2 0.05 -0.04 0.10 -0.04 1.87 1.95 1xfqA14 LYS 123 HB3 0.05 0.07 0.08 -0.04 1.79 1.95 1xfqA14 LYS 123 HG2 0.10 0.09 0.06 -0.04 1.46 1.67 1xfqA14 LYS 123 HG3 0.13 -0.07 -0.53 -0.04 1.46 0.95 1xfqA14 LYS 123 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.64 1xfqA14 LYS 123 HD3 0.06 0.01 -0.00 -0.04 1.68 1.70 1xfqA14 LYS 123 HE2 0.14 0.01 -0.02 -0.04 2.99 3.08 1xfqA14 LYS 123 HE3 0.16 -0.01 -0.07 -0.04 2.99 3.03 1xfqA14 ARG 124 H 0.05 0.18 0.18 -0.55 8.46 8.31 1xfqA14 ARG 124 HA 0.02 0.31 1.05 -0.75 4.34 4.96 1xfqA14 ARG 124 HB2 0.04 -0.00 0.02 -0.04 1.90 1.92 1xfqA14 ARG 124 HB3 0.08 -0.07 -0.07 -0.04 1.80 1.71 1xfqA14 ARG 124 HG2 0.08 -0.07 0.03 -0.04 1.67 1.67 1xfqA14 ARG 124 HG3 0.04 0.08 -0.11 -0.04 1.67 1.64 1xfqA14 ARG 124 HD2 0.07 -0.06 -0.05 -0.04 3.22 3.14 1xfqA14 ARG 124 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 1xfqA14 VAL 125 H -0.00 0.29 0.17 -0.55 8.24 8.15 1xfqA14 VAL 125 HA 0.01 0.25 0.79 -0.75 4.13 4.42 1xfqA14 VAL 125 HB -0.01 0.01 0.10 -0.04 2.12 2.18 1xfqA14 VAL 125 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1xfqA14 VAL 125 HG23 -0.02 0.03 0.10 -0.04 0.95 1.02