============================================================================= 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 7.538 2.590 -13.004 -99.200 -91.000 TYR 17 0.840 2.265 -7.655 -5.979 -99.200 -91.000 PHE 37 1.000 -8.864 -6.670 7.515 -99.200 -91.000 PHE 38 1.000 -6.018 -17.048 9.703 -99.200 -91.000 PHE 50 1.000 5.926 3.404 8.638 -99.200 -91.000 TYR 51 0.840 0.657 2.605 2.969 -99.200 -91.000 PHE 54 1.000 -5.700 3.780 3.544 -99.200 -91.000 PHE 67 1.000 6.461 10.190 4.059 -99.200 -91.000 TYR 69 0.840 8.560 4.960 4.133 -99.200 -91.000 PHE 71 1.000 12.589 0.107 4.336 -99.200 -91.000 TYR 73 0.840 21.102 -1.221 9.164 -99.200 -91.000 HIS 83 0.900 2.038 8.653 -7.520 -99.200 -91.000 TYR 93 0.840 -8.344 5.769 -1.115 -99.200 -91.000 TRP 94 1.040 -4.576 1.917 -8.248 -99.200 -91.000 TRP6 94 1.020 -3.738 0.121 -9.512 -99.200 -91.000 PHE 96 1.000 0.340 3.548 -8.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA15 LEU 26 H -0.07 0.04 0.05 -0.55 8.37 7.84 1xfqA15 LEU 26 HA -0.16 -0.09 0.20 -0.75 4.35 3.55 1xfqA15 LEU 26 HB2 -0.14 -0.02 0.03 -0.04 1.64 1.47 1xfqA15 LEU 26 HB3 -0.56 0.02 -0.12 -0.04 1.64 0.94 1xfqA15 LEU 26 HG -0.15 0.00 -0.00 -0.04 1.64 1.45 1xfqA15 LEU 26 HD13 -0.24 -0.04 0.06 -0.04 0.93 0.67 1xfqA15 LEU 26 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.79 1xfqA15 ALA 27 H -0.23 0.11 0.10 -0.55 8.40 7.83 1xfqA15 ALA 27 HA -0.14 0.08 0.71 -0.75 4.34 4.23 1xfqA15 ALA 27 HB3 -0.06 0.00 0.07 -0.04 1.41 1.38 1xfqA15 PHE 28 H 0.12 -0.05 0.21 -0.55 8.34 8.06 1xfqA15 PHE 28 HA 0.05 0.22 0.95 -0.75 4.62 5.08 1xfqA15 PHE 28 HB2 0.10 -0.15 0.13 -0.04 3.15 3.19 1xfqA15 PHE 28 HB3 0.08 0.11 0.02 -0.04 3.06 3.24 1xfqA15 PHE 28 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 1xfqA15 PHE 28 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 1xfqA15 PHE 28 HZ -0.03 -0.03 -0.07 -0.04 7.32 7.15 1xfqA15 GLY 29 H 0.33 -0.10 0.26 -0.55 8.43 8.37 1xfqA15 GLY 29 HA2 0.20 0.04 0.41 -0.51 4.01 4.16 1xfqA15 GLY 29 HA3 0.23 0.22 0.57 -0.51 4.01 4.52 1xfqA15 ALA 30 H 0.23 0.07 0.27 -0.55 8.40 8.42 1xfqA15 ALA 30 HA 0.39 0.18 0.69 -0.75 4.34 4.84 1xfqA15 ALA 30 HB3 0.50 0.01 0.17 -0.04 1.41 2.05 1xfqA15 ILE 31 H 0.13 0.74 0.47 -0.55 8.25 9.04 1xfqA15 ILE 31 HA 0.06 0.14 1.05 -0.75 4.18 4.68 1xfqA15 ILE 31 HB 0.46 -0.02 0.05 -0.04 1.89 2.34 1xfqA15 ILE 31 HG12 -0.00 0.03 -0.15 -0.04 1.49 1.33 1xfqA15 ILE 31 HG13 0.22 0.01 0.17 -0.04 1.21 1.58 1xfqA15 ILE 31 HG23 0.11 0.04 0.14 -0.04 0.93 1.18 1xfqA15 ILE 31 HD13 0.07 -0.04 -0.04 -0.04 0.88 0.82 1xfqA15 GLN 32 H -0.28 0.76 0.41 -0.55 8.47 8.82 1xfqA15 GLN 32 HA -0.50 0.10 1.24 -0.75 4.36 4.44 1xfqA15 GLN 32 HB2 -1.51 0.01 0.00 -0.04 2.15 0.62 1xfqA15 GLN 32 HB3 -3.00 -0.01 -0.02 -0.04 2.02 -1.05 1xfqA15 GLN 32 HG2 -1.15 0.04 0.06 -0.04 2.40 1.31 1xfqA15 GLN 32 HG3 -0.54 -0.00 0.36 -0.04 2.39 2.17 1xfqA15 GLN 32 HE21 -0.64 0.01 -0.04 -0.04 6.97 6.26 1xfqA15 GLN 32 HE22 -0.24 0.00 -0.07 -0.04 7.69 7.34 1xfqA15 LEU 33 H -0.25 0.65 0.37 -0.55 8.37 8.60 1xfqA15 LEU 33 HA -0.11 -0.10 1.10 -0.75 4.35 4.49 1xfqA15 LEU 33 HB2 -0.01 0.17 -0.03 -0.04 1.64 1.73 1xfqA15 LEU 33 HB3 -0.07 -0.10 -0.08 -0.04 1.64 1.35 1xfqA15 LEU 33 HG -0.08 0.09 0.03 -0.04 1.64 1.64 1xfqA15 LEU 33 HD13 0.19 -0.03 -0.27 -0.04 0.93 0.78 1xfqA15 LEU 33 HD23 -0.17 -0.01 -0.14 -0.04 0.89 0.52 1xfqA15 ASP 34 H 0.01 0.58 0.36 -0.55 8.40 8.80 1xfqA15 ASP 34 HA -0.03 0.07 1.20 -0.75 4.63 5.11 1xfqA15 ASP 34 HB2 0.00 0.18 0.23 -0.04 2.71 3.09 1xfqA15 ASP 34 HB3 -0.04 0.05 0.11 -0.04 2.70 2.78 1xfqA15 GLY 35 H 0.04 0.84 0.35 -0.55 8.43 9.12 1xfqA15 GLY 35 HA2 0.72 0.06 0.50 -0.51 4.01 4.79 1xfqA15 GLY 35 HA3 0.36 0.05 0.30 -0.51 4.01 4.21 1xfqA15 ASP 36 H 0.17 0.01 -0.97 -0.55 8.40 7.06 1xfqA15 ASP 36 HA 0.10 0.24 0.84 -0.75 4.63 5.05 1xfqA15 ASP 36 HB2 0.04 0.02 -0.00 -0.04 2.71 2.73 1xfqA15 ASP 36 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.65 1xfqA15 GLY 37 H 0.20 0.12 0.06 -0.55 8.43 8.26 1xfqA15 GLY 37 HA2 0.15 -0.00 0.19 -0.51 4.01 3.84 1xfqA15 GLY 37 HA3 0.32 0.26 0.90 -0.51 4.01 4.98 1xfqA15 ASN 38 H 0.16 0.03 0.19 -0.55 8.53 8.35 1xfqA15 ASN 38 HA 0.04 0.14 0.85 -0.75 4.76 5.04 1xfqA15 ASN 38 HB2 0.14 0.17 0.09 -0.04 2.88 3.24 1xfqA15 ASN 38 HB3 0.56 0.01 -0.28 -0.04 2.79 3.03 1xfqA15 ASN 38 HD21 0.08 -0.00 -0.02 -0.04 7.03 7.06 1xfqA15 ASN 38 HD22 0.16 -0.02 0.04 -0.04 7.74 7.89 1xfqA15 ILE 39 H 0.00 0.17 0.28 -0.55 8.25 8.16 1xfqA15 ILE 39 HA -0.04 0.01 0.72 -0.75 4.18 4.11 1xfqA15 ILE 39 HB -0.01 0.04 0.27 -0.04 1.89 2.14 1xfqA15 ILE 39 HG12 -0.03 0.04 0.17 -0.04 1.49 1.63 1xfqA15 ILE 39 HG13 -0.03 -0.31 0.21 -0.04 1.21 1.03 1xfqA15 ILE 39 HG23 -0.03 0.04 -0.01 -0.04 0.93 0.89 1xfqA15 ILE 39 HD13 -0.03 0.05 -0.08 -0.04 0.88 0.78 1xfqA15 LEU 40 H -0.10 0.40 0.52 -0.55 8.37 8.64 1xfqA15 LEU 40 HA -0.03 0.23 0.99 -0.75 4.35 4.78 1xfqA15 LEU 40 HB2 -0.07 -0.08 -0.01 -0.04 1.64 1.43 1xfqA15 LEU 40 HB3 -0.16 -0.02 0.03 -0.04 1.64 1.44 1xfqA15 LEU 40 HG -0.08 0.06 -0.16 -0.04 1.64 1.42 1xfqA15 LEU 40 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 1xfqA15 LEU 40 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.68 1xfqA15 GLN 41 H -0.17 0.35 0.31 -0.55 8.47 8.42 1xfqA15 GLN 41 HA -0.02 0.37 0.89 -0.75 4.36 4.83 1xfqA15 GLN 41 HB2 -0.08 0.10 -0.12 -0.04 2.15 2.00 1xfqA15 GLN 41 HB3 -0.22 -0.14 0.10 -0.04 2.02 1.72 1xfqA15 GLN 41 HG2 -0.05 -0.08 -0.33 -0.04 2.40 1.91 1xfqA15 GLN 41 HG3 -0.02 0.12 0.04 -0.04 2.39 2.49 1xfqA15 GLN 41 HE21 0.04 -0.01 -0.11 -0.04 6.97 6.85 1xfqA15 GLN 41 HE22 0.07 -0.01 -0.05 -0.04 7.69 7.66 1xfqA15 TYR 42 H 0.10 0.61 0.30 -0.55 8.29 8.74 1xfqA15 TYR 42 HA -0.03 0.01 1.06 -0.75 4.56 4.84 1xfqA15 TYR 42 HB2 -0.02 -0.10 -0.08 -0.04 3.06 2.82 1xfqA15 TYR 42 HB3 -0.01 0.03 -0.05 -0.04 2.98 2.91 1xfqA15 TYR 42 HD2 0.02 -0.04 -0.11 -0.04 7.15 6.98 1xfqA15 TYR 42 HE2 0.04 -0.01 -0.15 -0.04 6.85 6.70 1xfqA15 ASN 43 H -0.39 0.33 0.23 -0.55 8.53 8.15 1xfqA15 ASN 43 HA -0.14 0.17 0.89 -0.75 4.76 4.92 1xfqA15 ASN 43 HB2 0.01 0.15 0.29 -0.04 2.88 3.30 1xfqA15 ASN 43 HB3 0.01 -0.04 -0.00 -0.04 2.79 2.72 1xfqA15 ASN 43 HD21 0.20 0.29 0.04 -0.04 7.03 7.52 1xfqA15 ASN 43 HD22 0.15 -0.03 -0.10 -0.04 7.74 7.72 1xfqA15 ALA 44 H -0.19 0.27 0.01 -0.55 8.40 7.94 1xfqA15 ALA 44 HA -0.21 0.11 0.72 -0.75 4.34 4.21 1xfqA15 ALA 44 HB3 0.07 0.02 -0.03 -0.04 1.41 1.43 1xfqA15 ALA 45 H -0.05 0.19 0.08 -0.55 8.40 8.07 1xfqA15 ALA 45 HA -0.02 0.03 0.53 -0.75 4.34 4.13 1xfqA15 ALA 45 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1xfqA15 GLU 46 H -0.01 0.10 0.11 -0.55 8.60 8.26 1xfqA15 GLU 46 HA 0.00 -0.00 0.35 -0.75 4.29 3.88 1xfqA15 GLU 46 HB2 -0.01 -0.07 -0.06 -0.04 2.09 1.92 1xfqA15 GLU 46 HB3 -0.00 0.22 0.27 -0.04 1.99 2.45 1xfqA15 GLU 46 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1xfqA15 GLU 46 HG3 0.00 -0.02 0.03 -0.04 2.34 2.32 1xfqA15 GLY 47 H 0.01 0.04 -0.11 -0.55 8.43 7.82 1xfqA15 GLY 47 HA2 0.02 0.16 0.49 -0.51 4.01 4.17 1xfqA15 GLY 47 HA3 0.03 -0.01 0.24 -0.51 4.01 3.76 1xfqA15 ASP 48 H 0.03 0.24 0.07 -0.55 8.40 8.19 1xfqA15 ASP 48 HA 0.01 0.06 0.45 -0.75 4.63 4.40 1xfqA15 ASP 48 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 1xfqA15 ASP 48 HB3 0.02 0.14 -0.05 -0.04 2.70 2.76 1xfqA15 ILE 49 H 0.01 0.19 -0.04 -0.55 8.25 7.87 1xfqA15 ILE 49 HA 0.02 0.17 0.80 -0.75 4.18 4.42 1xfqA15 ILE 49 HB 0.02 0.10 0.12 -0.04 1.89 2.09 1xfqA15 ILE 49 HG12 0.01 -0.01 0.13 -0.04 1.49 1.58 1xfqA15 ILE 49 HG13 0.01 0.04 0.04 -0.04 1.21 1.26 1xfqA15 ILE 49 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1xfqA15 ILE 49 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 1xfqA15 THR 50 H 0.02 0.12 -0.07 -0.55 8.28 7.80 1xfqA15 THR 50 HA 0.01 0.04 0.25 -0.75 4.39 3.93 1xfqA15 THR 50 HB 0.01 0.03 -0.32 -0.04 4.32 4.01 1xfqA15 THR 50 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 1xfqA15 GLY 51 H 0.01 0.09 0.13 -0.55 8.43 8.12 1xfqA15 GLY 51 HA2 0.01 0.14 0.56 -0.51 4.01 4.21 1xfqA15 GLY 51 HA3 0.01 0.01 0.34 -0.51 4.01 3.85 1xfqA15 ARG 52 H 0.01 0.05 -0.12 -0.55 8.46 7.85 1xfqA15 ARG 52 HA 0.01 0.25 0.82 -0.75 4.34 4.67 1xfqA15 ARG 52 HB2 0.01 -0.04 0.18 -0.04 1.90 2.00 1xfqA15 ARG 52 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 1xfqA15 ARG 52 HG2 0.01 0.10 -0.08 -0.04 1.67 1.66 1xfqA15 ARG 52 HG3 0.01 -0.10 -0.10 -0.04 1.67 1.44 1xfqA15 ARG 52 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1xfqA15 ARG 52 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 1xfqA15 ASP 53 H 0.01 0.33 -0.22 -0.55 8.40 7.97 1xfqA15 ASP 53 HA 0.01 0.11 0.69 -0.75 4.63 4.69 1xfqA15 ASP 53 HB2 0.02 0.17 -0.02 -0.04 2.71 2.84 1xfqA15 ASP 53 HB3 0.02 0.15 0.08 -0.04 2.70 2.90 1xfqA15 PRO 54 HA 0.01 0.13 0.39 -0.51 4.44 4.46 1xfqA15 PRO 54 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1xfqA15 PRO 54 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1xfqA15 PRO 54 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 1xfqA15 PRO 54 HG3 0.01 0.04 0.07 -0.04 2.03 2.12 1xfqA15 PRO 54 HD2 0.01 0.01 0.23 -0.04 3.68 3.89 1xfqA15 PRO 54 HD3 0.01 0.29 0.28 -0.04 3.65 4.19 1xfqA15 LYS 55 H 0.02 0.01 -0.37 -0.55 8.42 7.53 1xfqA15 LYS 55 HA 0.01 0.14 0.75 -0.75 4.32 4.47 1xfqA15 LYS 55 HB2 0.02 0.05 -0.00 -0.04 1.87 1.91 1xfqA15 LYS 55 HB3 0.02 -0.14 0.10 -0.04 1.79 1.73 1xfqA15 LYS 55 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 1xfqA15 LYS 55 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.40 1xfqA15 LYS 55 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1xfqA15 LYS 55 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1xfqA15 LYS 55 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1xfqA15 LYS 55 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 1xfqA15 GLN 56 H 0.02 0.09 0.16 -0.55 8.47 8.19 1xfqA15 GLN 56 HA 0.01 0.26 0.72 -0.75 4.36 4.60 1xfqA15 GLN 56 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1xfqA15 GLN 56 HB3 0.02 -0.10 0.02 -0.04 2.02 1.92 1xfqA15 GLN 56 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.34 1xfqA15 GLN 56 HG3 0.01 0.06 -0.10 -0.04 2.39 2.31 1xfqA15 GLN 56 HE21 0.00 0.08 0.11 -0.04 6.97 7.12 1xfqA15 GLN 56 HE22 0.00 -0.04 0.07 -0.04 7.69 7.68 1xfqA15 VAL 57 H 0.02 -0.07 -0.03 -0.55 8.24 7.61 1xfqA15 VAL 57 HA 0.05 0.00 0.31 -0.75 4.13 3.74 1xfqA15 VAL 57 HB 0.06 0.18 0.25 -0.04 2.12 2.57 1xfqA15 VAL 57 HG13 0.18 -0.01 0.07 -0.04 0.97 1.17 1xfqA15 VAL 57 HG23 0.04 0.02 -0.30 -0.04 0.95 0.67 1xfqA15 ILE 58 H 0.00 0.13 -0.00 -0.55 8.25 7.83 1xfqA15 ILE 58 HA 0.01 0.12 0.73 -0.75 4.18 4.28 1xfqA15 ILE 58 HB -0.01 -0.19 0.06 -0.04 1.89 1.71 1xfqA15 ILE 58 HG12 -0.02 -0.03 -0.47 -0.04 1.49 0.92 1xfqA15 ILE 58 HG13 0.00 0.18 -0.41 -0.04 1.21 0.94 1xfqA15 ILE 58 HG23 0.01 0.02 -0.57 -0.04 0.93 0.34 1xfqA15 ILE 58 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1xfqA15 GLY 59 H -0.04 0.09 0.11 -0.55 8.43 8.04 1xfqA15 GLY 59 HA2 -0.11 0.23 0.85 -0.51 4.01 4.47 1xfqA15 GLY 59 HA3 -0.09 0.04 0.31 -0.51 4.01 3.76 1xfqA15 LYS 60 H -0.04 -0.04 0.12 -0.55 8.42 7.90 1xfqA15 LYS 60 HA -0.09 0.25 0.92 -0.75 4.32 4.65 1xfqA15 LYS 60 HB2 -0.08 0.11 0.01 -0.04 1.87 1.87 1xfqA15 LYS 60 HB3 -0.05 -0.37 0.27 -0.04 1.79 1.61 1xfqA15 LYS 60 HG2 -0.15 0.26 0.17 -0.04 1.46 1.70 1xfqA15 LYS 60 HG3 -0.17 -0.08 -0.22 -0.04 1.46 0.95 1xfqA15 LYS 60 HD2 -0.52 -0.00 -0.07 -0.04 1.69 1.05 1xfqA15 LYS 60 HD3 -0.21 -0.03 0.03 -0.04 1.68 1.43 1xfqA15 LYS 60 HE2 -0.18 0.00 0.03 -0.04 2.99 2.80 1xfqA15 LYS 60 HE3 -0.12 -0.03 0.02 -0.04 2.99 2.82 1xfqA15 ASN 61 H -0.08 0.29 0.06 -0.55 8.53 8.25 1xfqA15 ASN 61 HA 0.06 0.17 0.84 -0.75 4.76 5.07 1xfqA15 ASN 61 HB2 0.07 0.08 -0.07 -0.04 2.88 2.92 1xfqA15 ASN 61 HB3 0.02 0.00 -0.17 -0.04 2.79 2.60 1xfqA15 ASN 61 HD21 0.12 0.06 -0.30 -0.04 7.03 6.87 1xfqA15 ASN 61 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 1xfqA15 PHE 62 H 0.27 0.20 0.03 -0.55 8.34 8.29 1xfqA15 PHE 62 HA 0.05 -0.01 0.58 -0.75 4.62 4.48 1xfqA15 PHE 62 HB2 0.02 0.02 0.16 -0.04 3.15 3.31 1xfqA15 PHE 62 HB3 0.01 0.05 0.01 -0.04 3.06 3.10 1xfqA15 PHE 62 HD2 0.01 -0.05 -0.04 -0.04 7.28 7.17 1xfqA15 PHE 62 HE2 0.01 -0.06 -0.24 -0.04 7.38 7.05 1xfqA15 PHE 62 HZ 0.02 0.07 0.05 -0.04 7.32 7.41 1xfqA15 PHE 63 H 0.16 0.20 0.24 -0.55 8.34 8.39 1xfqA15 PHE 63 HA 0.05 0.20 0.84 -0.75 4.62 4.95 1xfqA15 PHE 63 HB2 -0.00 0.02 0.02 -0.04 3.15 3.15 1xfqA15 PHE 63 HB3 -0.01 -0.09 0.13 -0.04 3.06 3.05 1xfqA15 PHE 63 HD2 0.00 0.01 -0.04 -0.04 7.28 7.21 1xfqA15 PHE 63 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1xfqA15 PHE 63 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.26 1xfqA15 LYS 64 H 0.19 0.05 -0.02 -0.55 8.42 8.10 1xfqA15 LYS 64 HA 0.04 -0.01 0.19 -0.75 4.32 3.79 1xfqA15 LYS 64 HB2 -0.03 0.02 0.08 -0.04 1.87 1.90 1xfqA15 LYS 64 HB3 -0.17 0.21 0.33 -0.04 1.79 2.11 1xfqA15 LYS 64 HG2 -0.43 -0.06 -0.47 -0.04 1.46 0.46 1xfqA15 LYS 64 HG3 0.10 -0.00 0.06 -0.04 1.46 1.57 1xfqA15 LYS 64 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 1xfqA15 LYS 64 HD3 -0.04 0.00 0.00 -0.04 1.68 1.61 1xfqA15 LYS 64 HE2 -0.17 0.02 0.03 -0.04 2.99 2.82 1xfqA15 LYS 64 HE3 -0.46 0.04 -0.02 -0.04 2.99 2.51 1xfqA15 ASP 65 H 0.08 0.05 0.07 -0.55 8.40 8.06 1xfqA15 ASP 65 HA 0.03 0.25 0.87 -0.75 4.63 5.02 1xfqA15 ASP 65 HB2 -0.05 -0.01 0.09 -0.04 2.71 2.71 1xfqA15 ASP 65 HB3 -0.04 -0.10 0.22 -0.04 2.70 2.74 1xfqA15 VAL 66 H 0.07 0.02 0.12 -0.55 8.24 7.91 1xfqA15 VAL 66 HA 0.07 0.05 0.34 -0.75 4.13 3.83 1xfqA15 VAL 66 HB 0.07 -0.06 0.04 -0.04 2.12 2.13 1xfqA15 VAL 66 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 1xfqA15 VAL 66 HG23 0.03 0.01 -0.03 -0.04 0.95 0.93 1xfqA15 ALA 67 H 0.02 -0.00 -0.10 -0.55 8.40 7.77 1xfqA15 ALA 67 HA 0.01 0.19 0.60 -0.75 4.34 4.38 1xfqA15 ALA 67 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1xfqA15 PRO 68 HA 0.01 0.10 0.39 -0.51 4.44 4.43 1xfqA15 PRO 68 HB2 0.00 -0.01 0.15 -0.04 2.28 2.38 1xfqA15 PRO 68 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 1xfqA15 PRO 68 HG2 0.00 -0.00 -0.03 -0.04 2.03 1.96 1xfqA15 PRO 68 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 1xfqA15 PRO 68 HD2 0.00 0.06 0.18 -0.04 3.68 3.87 1xfqA15 PRO 68 HD3 0.01 0.25 0.26 -0.04 3.65 4.12 1xfqA15 CYS 69 H 0.00 0.20 -0.86 -0.55 8.50 7.30 1xfqA15 CYS 69 HA 0.01 0.11 0.62 -0.75 4.58 4.56 1xfqA15 CYS 69 HB2 -0.00 0.01 -0.12 -0.04 2.97 2.82 1xfqA15 CYS 69 HB3 -0.00 -0.06 0.03 -0.04 2.97 2.90 1xfqA15 THR 70 H 0.00 0.12 0.08 -0.55 8.28 7.94 1xfqA15 THR 70 HA 0.01 -0.05 0.34 -0.75 4.39 3.94 1xfqA15 THR 70 HB -0.01 0.11 0.16 -0.04 4.32 4.54 1xfqA15 THR 70 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 1xfqA15 ASP 71 H 0.02 0.03 -0.12 -0.55 8.40 7.79 1xfqA15 ASP 71 HA 0.03 0.16 0.23 -0.75 4.63 4.29 1xfqA15 ASP 71 HB2 0.03 -0.11 0.06 -0.04 2.71 2.66 1xfqA15 ASP 71 HB3 0.04 0.03 -0.04 -0.04 2.70 2.69 1xfqA15 SER 72 H 0.04 -0.03 -0.18 -0.55 8.46 7.75 1xfqA15 SER 72 HA 0.09 0.16 0.56 -0.75 4.49 4.54 1xfqA15 SER 72 HB2 0.05 0.01 0.13 -0.04 3.95 4.09 1xfqA15 SER 72 HB3 0.11 -0.12 0.04 -0.04 3.93 3.91 1xfqA15 PRO 73 HA -0.04 0.20 0.41 -0.51 4.44 4.49 1xfqA15 PRO 73 HB2 -0.08 -0.05 0.20 -0.04 2.28 2.31 1xfqA15 PRO 73 HB3 -0.06 0.04 0.14 -0.04 2.02 2.10 1xfqA15 PRO 73 HG2 0.03 0.00 0.12 -0.04 2.03 2.14 1xfqA15 PRO 73 HG3 0.04 0.15 0.15 -0.04 2.03 2.33 1xfqA15 PRO 73 HD2 0.04 -0.04 0.07 -0.04 3.68 3.71 1xfqA15 PRO 73 HD3 0.08 0.29 0.41 -0.04 3.65 4.39 1xfqA15 GLU 74 H -0.01 0.47 -0.68 -0.55 8.60 7.83 1xfqA15 GLU 74 HA -0.19 0.18 0.70 -0.75 4.29 4.23 1xfqA15 GLU 74 HB2 0.12 -0.21 0.03 -0.04 2.09 1.98 1xfqA15 GLU 74 HB3 0.14 0.03 -0.09 -0.04 1.99 2.03 1xfqA15 GLU 74 HG2 0.07 0.09 -0.07 -0.04 2.34 2.39 1xfqA15 GLU 74 HG3 0.01 0.15 -0.10 -0.04 2.34 2.37 1xfqA15 PHE 75 H -0.97 0.11 0.05 -0.55 8.34 6.98 1xfqA15 PHE 75 HA -0.31 0.10 0.35 -0.75 4.62 4.01 1xfqA15 PHE 75 HB2 -0.27 0.12 -0.23 -0.04 3.15 2.74 1xfqA15 PHE 75 HB3 -0.37 0.00 0.05 -0.04 3.06 2.70 1xfqA15 PHE 75 HD2 -0.09 0.02 0.09 -0.04 7.28 7.26 1xfqA15 PHE 75 HE2 0.03 -0.00 0.01 -0.04 7.38 7.38 1xfqA15 PHE 75 HZ -0.02 0.00 0.01 -0.04 7.32 7.27 1xfqA15 TYR 76 H -0.23 -0.08 -0.05 -0.55 8.29 7.38 1xfqA15 TYR 76 HA -0.06 0.33 0.89 -0.75 4.56 4.97 1xfqA15 TYR 76 HB2 0.02 -0.31 0.11 -0.04 3.06 2.84 1xfqA15 TYR 76 HB3 0.08 0.14 0.02 -0.04 2.98 3.18 1xfqA15 TYR 76 HD2 0.09 -0.00 -0.07 -0.04 7.15 7.13 1xfqA15 TYR 76 HE2 -0.11 0.08 -0.07 -0.04 6.85 6.71 1xfqA15 GLY 77 H 0.15 0.09 -0.10 -0.55 8.43 8.03 1xfqA15 GLY 77 HA2 -0.40 0.26 0.75 -0.51 4.01 4.11 1xfqA15 GLY 77 HA3 -0.03 0.10 0.24 -0.51 4.01 3.81 1xfqA15 LYS 78 H -0.14 0.13 -0.18 -0.55 8.42 7.68 1xfqA15 LYS 78 HA -0.02 -0.02 0.33 -0.75 4.32 3.85 1xfqA15 LYS 78 HB2 -0.05 0.31 0.17 -0.04 1.87 2.26 1xfqA15 LYS 78 HB3 -0.04 -0.10 0.08 -0.04 1.79 1.68 1xfqA15 LYS 78 HG2 -0.07 0.00 -0.03 -0.04 1.46 1.32 1xfqA15 LYS 78 HG3 -0.12 -0.00 -0.26 -0.04 1.46 1.04 1xfqA15 LYS 78 HD2 -0.05 0.05 -0.06 -0.04 1.69 1.59 1xfqA15 LYS 78 HD3 -0.04 0.07 -0.08 -0.04 1.68 1.58 1xfqA15 LYS 78 HE2 -0.03 -0.09 -0.02 -0.04 2.99 2.80 1xfqA15 LYS 78 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1xfqA15 PHE 79 H 0.17 0.13 0.05 -0.55 8.34 8.13 1xfqA15 PHE 79 HA -0.07 0.19 0.31 -0.75 4.62 4.30 1xfqA15 PHE 79 HB2 0.20 -0.04 0.01 -0.04 3.15 3.28 1xfqA15 PHE 79 HB3 0.06 -0.02 0.07 -0.04 3.06 3.12 1xfqA15 PHE 79 HD2 -0.02 -0.02 -0.15 -0.04 7.28 7.04 1xfqA15 PHE 79 HE2 0.07 0.07 -0.18 -0.04 7.38 7.30 1xfqA15 PHE 79 HZ 0.17 0.04 -0.08 -0.04 7.32 7.41 1xfqA15 LYS 80 H 0.14 0.09 0.01 -0.55 8.42 8.10 1xfqA15 LYS 80 HA -0.15 0.17 0.36 -0.75 4.32 3.94 1xfqA15 LYS 80 HB2 0.10 0.02 0.08 -0.04 1.87 2.03 1xfqA15 LYS 80 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 1xfqA15 LYS 80 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 1xfqA15 LYS 80 HG3 -0.01 0.03 -0.11 -0.04 1.46 1.32 1xfqA15 LYS 80 HD2 -0.04 -0.05 0.12 -0.04 1.69 1.68 1xfqA15 LYS 80 HD3 0.06 0.03 0.01 -0.04 1.68 1.74 1xfqA15 LYS 80 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1xfqA15 LYS 80 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 1xfqA15 GLU 81 H -0.06 -0.04 -0.56 -0.55 8.60 7.39 1xfqA15 GLU 81 HA -0.06 0.14 0.47 -0.75 4.29 4.09 1xfqA15 GLU 81 HB2 -0.04 -0.02 0.00 -0.04 2.09 1.99 1xfqA15 GLU 81 HB3 -0.05 0.10 0.01 -0.04 1.99 2.00 1xfqA15 GLU 81 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.25 1xfqA15 GLU 81 HG3 -0.04 0.03 -0.19 -0.04 2.34 2.10 1xfqA15 GLY 82 H -0.17 0.23 -0.31 -0.55 8.43 7.63 1xfqA15 GLY 82 HA2 -0.15 0.06 0.35 -0.51 4.01 3.76 1xfqA15 GLY 82 HA3 -0.31 0.06 0.33 -0.51 4.01 3.58 1xfqA15 VAL 83 H -0.46 0.54 -0.23 -0.55 8.24 7.53 1xfqA15 VAL 83 HA -0.25 -0.01 0.41 -0.75 4.13 3.52 1xfqA15 VAL 83 HB -0.23 0.14 0.18 -0.04 2.12 2.17 1xfqA15 VAL 83 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1xfqA15 VAL 83 HG23 -0.76 0.09 0.00 -0.04 0.95 0.24 1xfqA15 ALA 84 H -0.12 0.35 -0.21 -0.55 8.40 7.87 1xfqA15 ALA 84 HA -0.02 0.08 0.27 -0.75 4.34 3.92 1xfqA15 ALA 84 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 1xfqA15 SER 85 H -0.07 0.57 -0.19 -0.55 8.46 8.22 1xfqA15 SER 85 HA -0.01 0.06 0.56 -0.75 4.49 4.34 1xfqA15 SER 85 HB2 -0.05 -0.03 0.03 -0.04 3.95 3.86 1xfqA15 SER 85 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.86 1xfqA15 GLY 86 H -0.02 0.22 -0.62 -0.55 8.43 7.46 1xfqA15 GLY 86 HA2 0.07 0.06 0.33 -0.51 4.01 3.96 1xfqA15 GLY 86 HA3 0.03 0.09 0.40 -0.51 4.01 4.02 1xfqA15 ASN 87 H 0.02 0.21 -0.19 -0.55 8.53 8.02 1xfqA15 ASN 87 HA 0.10 0.07 0.38 -0.75 4.76 4.56 1xfqA15 ASN 87 HB2 0.05 -0.04 0.14 -0.04 2.88 2.98 1xfqA15 ASN 87 HB3 0.04 0.22 -0.14 -0.04 2.79 2.87 1xfqA15 ASN 87 HD21 0.02 0.23 -0.37 -0.04 7.03 6.87 1xfqA15 ASN 87 HD22 0.01 -0.06 -0.10 -0.04 7.74 7.55 1xfqA15 LEU 88 H 0.07 0.18 0.01 -0.55 8.37 8.09 1xfqA15 LEU 88 HA -0.06 0.06 0.35 -0.75 4.35 3.94 1xfqA15 LEU 88 HB2 -0.64 0.08 -0.13 -0.04 1.64 0.91 1xfqA15 LEU 88 HB3 -0.25 -0.07 0.06 -0.04 1.64 1.34 1xfqA15 LEU 88 HG -0.24 0.00 0.06 -0.04 1.64 1.42 1xfqA15 LEU 88 HD13 -0.65 -0.03 -0.07 -0.04 0.93 0.14 1xfqA15 LEU 88 HD23 -0.02 -0.00 -0.24 -0.04 0.89 0.59 1xfqA15 ASN 89 H 0.05 0.36 0.28 -0.55 8.53 8.67 1xfqA15 ASN 89 HA 0.11 0.37 0.47 -0.75 4.76 4.96 1xfqA15 ASN 89 HB2 0.11 0.02 0.21 -0.04 2.88 3.18 1xfqA15 ASN 89 HB3 0.10 -0.12 -0.17 -0.04 2.79 2.57 1xfqA15 ASN 89 HD21 0.07 0.28 0.05 -0.04 7.03 7.39 1xfqA15 ASN 89 HD22 0.05 -0.05 0.09 -0.04 7.74 7.80 1xfqA15 THR 90 H 0.18 0.30 0.21 -0.55 8.28 8.43 1xfqA15 THR 90 HA 0.14 0.15 0.75 -0.75 4.39 4.68 1xfqA15 THR 90 HB 0.12 -0.08 -0.02 -0.04 4.32 4.30 1xfqA15 THR 90 HG23 0.10 0.04 0.07 -0.04 1.22 1.39 1xfqA15 MET 91 H 0.09 0.19 0.17 -0.55 8.47 8.38 1xfqA15 MET 91 HA 0.20 0.52 1.10 -0.75 4.52 5.59 1xfqA15 MET 91 HB2 0.00 -0.01 -0.11 -0.04 2.15 1.99 1xfqA15 MET 91 HB3 -0.14 0.01 -0.01 -0.04 2.03 1.85 1xfqA15 MET 91 HG2 -0.04 -0.02 0.12 -0.04 2.63 2.66 1xfqA15 MET 91 HG3 0.00 -0.01 0.09 -0.04 2.56 2.60 1xfqA15 MET 91 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 1xfqA15 PHE 92 H 0.27 0.64 0.17 -0.55 8.34 8.87 1xfqA15 PHE 92 HA 0.05 0.18 0.90 -0.75 4.62 5.00 1xfqA15 PHE 92 HB2 0.06 -0.05 -0.16 -0.04 3.15 2.97 1xfqA15 PHE 92 HB3 0.14 -0.07 0.07 -0.04 3.06 3.16 1xfqA15 PHE 92 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.18 1xfqA15 PHE 92 HE2 -0.26 -0.02 -0.04 -0.04 7.38 7.02 1xfqA15 PHE 92 HZ -0.13 -0.02 -0.03 -0.04 7.32 7.09 1xfqA15 GLU 93 H -0.30 0.23 0.05 -0.55 8.60 8.03 1xfqA15 GLU 93 HA -0.05 0.24 1.14 -0.75 4.29 4.86 1xfqA15 GLU 93 HB2 -0.13 -0.01 0.17 -0.04 2.09 2.07 1xfqA15 GLU 93 HB3 -0.09 0.08 -0.00 -0.04 1.99 1.93 1xfqA15 GLU 93 HG2 -0.03 -0.03 -0.15 -0.04 2.34 2.09 1xfqA15 GLU 93 HG3 -0.06 -0.04 -0.17 -0.04 2.34 2.03 1xfqA15 TYR 94 H -0.23 0.41 0.23 -0.55 8.29 8.15 1xfqA15 TYR 94 HA -0.20 0.15 1.06 -0.75 4.56 4.82 1xfqA15 TYR 94 HB2 -0.05 0.08 0.03 -0.04 3.06 3.08 1xfqA15 TYR 94 HB3 -0.17 -0.02 -0.15 -0.04 2.98 2.61 1xfqA15 TYR 94 HD2 0.10 0.03 -0.18 -0.04 7.15 7.06 1xfqA15 TYR 94 HE2 0.22 -0.04 0.00 -0.04 6.85 6.99 1xfqA15 THR 95 H -0.03 0.15 0.18 -0.55 8.28 8.03 1xfqA15 THR 95 HA -0.23 0.11 1.01 -0.75 4.39 4.53 1xfqA15 THR 95 HB 0.01 0.02 0.11 -0.04 4.32 4.43 1xfqA15 THR 95 HG23 0.04 0.06 -0.02 -0.04 1.22 1.25 1xfqA15 PHE 96 H -0.06 0.48 0.33 -0.55 8.34 8.54 1xfqA15 PHE 96 HA 0.17 0.05 0.57 -0.75 4.62 4.66 1xfqA15 PHE 96 HB2 0.03 -0.10 0.16 -0.04 3.15 3.20 1xfqA15 PHE 96 HB3 0.08 0.06 -0.02 -0.04 3.06 3.14 1xfqA15 PHE 96 HD2 0.07 -0.01 0.09 -0.04 7.28 7.40 1xfqA15 PHE 96 HE2 0.06 -0.03 -0.05 -0.04 7.38 7.33 1xfqA15 PHE 96 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 1xfqA15 ASP 97 H 0.31 0.12 0.16 -0.55 8.40 8.44 1xfqA15 ASP 97 HA 0.16 0.05 0.45 -0.75 4.63 4.54 1xfqA15 ASP 97 HB2 0.15 0.03 0.12 -0.04 2.71 2.97 1xfqA15 ASP 97 HB3 0.17 -0.02 0.19 -0.04 2.70 3.00 1xfqA15 TYR 98 H 0.18 0.13 0.09 -0.55 8.29 8.14 1xfqA15 TYR 98 HA 0.05 0.14 0.65 -0.75 4.56 4.65 1xfqA15 TYR 98 HB2 0.08 0.08 -0.35 -0.04 3.06 2.82 1xfqA15 TYR 98 HB3 0.07 -0.12 -0.01 -0.04 2.98 2.87 1xfqA15 TYR 98 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.05 1xfqA15 TYR 98 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 1xfqA15 GLN 99 H 0.22 0.13 -0.01 -0.55 8.47 8.27 1xfqA15 GLN 99 HA -0.01 0.17 0.63 -0.75 4.36 4.40 1xfqA15 GLN 99 HB2 -0.12 0.15 -0.16 -0.04 2.15 1.99 1xfqA15 GLN 99 HB3 0.19 -0.17 0.05 -0.04 2.02 2.04 1xfqA15 GLN 99 HG2 0.04 -0.01 -0.15 -0.04 2.40 2.24 1xfqA15 GLN 99 HG3 -0.01 0.04 0.02 -0.04 2.39 2.40 1xfqA15 GLN 99 HE21 -0.05 0.04 0.01 -0.04 6.97 6.93 1xfqA15 GLN 99 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1xfqA15 MET 100 H 0.14 0.07 0.03 -0.55 8.47 8.16 1xfqA15 MET 100 HA 0.05 0.27 1.00 -0.75 4.52 5.09 1xfqA15 MET 100 HB2 0.06 -0.10 0.17 -0.04 2.15 2.24 1xfqA15 MET 100 HB3 0.04 0.07 0.07 -0.04 2.03 2.17 1xfqA15 MET 100 HG2 0.03 0.08 -0.05 -0.04 2.63 2.64 1xfqA15 MET 100 HG3 0.04 -0.07 -0.22 -0.04 2.56 2.26 1xfqA15 MET 100 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 1xfqA15 THR 101 H 0.07 0.15 0.05 -0.55 8.28 7.99 1xfqA15 THR 101 HA 0.06 0.21 0.71 -0.75 4.39 4.62 1xfqA15 THR 101 HB 0.03 0.05 0.02 -0.04 4.32 4.38 1xfqA15 THR 101 HG23 0.02 0.03 -0.09 -0.04 1.22 1.13 1xfqA15 PRO 102 HA 0.01 0.13 0.64 -0.51 4.44 4.71 1xfqA15 PRO 102 HB2 -0.01 0.04 0.05 -0.04 2.28 2.33 1xfqA15 PRO 102 HB3 -0.16 0.04 0.05 -0.04 2.02 1.91 1xfqA15 PRO 102 HG2 0.15 0.15 -0.01 -0.04 2.03 2.29 1xfqA15 PRO 102 HG3 0.17 -0.09 -0.03 -0.04 2.03 2.04 1xfqA15 PRO 102 HD2 0.13 0.12 0.14 -0.04 3.68 4.03 1xfqA15 PRO 102 HD3 0.13 0.10 -0.27 -0.04 3.65 3.57 1xfqA15 THR 103 H 0.18 0.17 0.11 -0.55 8.28 8.19 1xfqA15 THR 103 HA 0.08 0.39 0.56 -0.75 4.39 4.66 1xfqA15 THR 103 HB 0.53 -0.07 0.10 -0.04 4.32 4.85 1xfqA15 THR 103 HG23 0.16 -0.03 -0.17 -0.04 1.22 1.14 1xfqA15 LYS 104 H 0.01 0.81 0.10 -0.55 8.42 8.79 1xfqA15 LYS 104 HA -0.20 0.13 1.05 -0.75 4.32 4.55 1xfqA15 LYS 104 HB2 -0.04 -0.01 0.00 -0.04 1.87 1.77 1xfqA15 LYS 104 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.82 1xfqA15 LYS 104 HG2 -0.12 0.12 -0.42 -0.04 1.46 1.00 1xfqA15 LYS 104 HG3 -0.12 -0.05 -0.26 -0.04 1.46 0.99 1xfqA15 LYS 104 HD2 -0.04 -0.02 -0.10 -0.04 1.69 1.49 1xfqA15 LYS 104 HD3 -0.07 0.01 -0.15 -0.04 1.68 1.42 1xfqA15 LYS 104 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1xfqA15 LYS 104 HE3 -0.05 -0.00 -0.07 -0.04 2.99 2.82 1xfqA15 VAL 105 H -0.50 0.47 0.22 -0.55 8.24 7.88 1xfqA15 VAL 105 HA -0.09 0.48 1.16 -0.75 4.13 4.92 1xfqA15 VAL 105 HB -0.12 -0.08 0.07 -0.04 2.12 1.94 1xfqA15 VAL 105 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 1xfqA15 VAL 105 HG23 -0.91 0.02 0.05 -0.04 0.95 0.07 1xfqA15 LYS 106 H -0.00 0.16 0.24 -0.55 8.42 8.26 1xfqA15 LYS 106 HA 0.01 0.21 0.86 -0.75 4.32 4.65 1xfqA15 LYS 106 HB2 0.03 -0.01 -0.11 -0.04 1.87 1.73 1xfqA15 LYS 106 HB3 -0.02 0.04 -0.10 -0.04 1.79 1.67 1xfqA15 LYS 106 HG2 0.03 0.19 0.15 -0.04 1.46 1.80 1xfqA15 LYS 106 HG3 0.07 -0.01 0.05 -0.04 1.46 1.52 1xfqA15 LYS 106 HD2 -0.00 0.01 -0.09 -0.04 1.69 1.56 1xfqA15 LYS 106 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 1xfqA15 LYS 106 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.83 1xfqA15 LYS 106 HE3 -0.00 0.01 -0.12 -0.04 2.99 2.84 1xfqA15 VAL 107 H 0.22 0.82 0.19 -0.55 8.24 8.92 1xfqA15 VAL 107 HA 0.21 0.16 0.70 -0.75 4.13 4.44 1xfqA15 VAL 107 HB 0.32 -0.12 0.24 -0.04 2.12 2.52 1xfqA15 VAL 107 HG13 0.21 -0.02 -0.16 -0.04 0.97 0.96 1xfqA15 VAL 107 HG23 0.47 0.09 0.05 -0.04 0.95 1.52 1xfqA15 HIS 108 H 0.28 0.82 0.17 -0.55 8.41 9.15 1xfqA15 HIS 108 HA 0.14 0.40 1.24 -0.75 4.63 5.66 1xfqA15 HIS 108 HB2 0.09 -0.03 0.01 -0.04 3.26 3.29 1xfqA15 HIS 108 HB3 0.26 -0.01 0.22 -0.04 3.20 3.63 1xfqA15 HIS 108 HD2 0.11 0.11 -0.32 -0.04 6.97 6.83 1xfqA15 HIS 108 HE1 -0.10 -0.01 -0.09 -0.04 7.75 7.50 1xfqA15 MET 109 H 0.22 0.66 0.19 -0.55 8.47 9.00 1xfqA15 MET 109 HA -0.01 0.29 0.85 -0.75 4.52 4.89 1xfqA15 MET 109 HB2 0.07 -0.10 0.03 -0.04 2.15 2.11 1xfqA15 MET 109 HB3 0.04 0.04 -0.01 -0.04 2.03 2.06 1xfqA15 MET 109 HG2 -0.14 0.08 0.01 -0.04 2.63 2.54 1xfqA15 MET 109 HG3 0.04 -0.02 -0.12 -0.04 2.56 2.42 1xfqA15 MET 109 HE3 0.11 0.02 -0.16 -0.04 2.10 2.03 1xfqA15 LYS 110 H 0.10 0.30 0.19 -0.55 8.42 8.45 1xfqA15 LYS 110 HA 0.10 0.17 0.97 -0.75 4.32 4.81 1xfqA15 LYS 110 HB2 0.00 0.03 -0.37 -0.04 1.87 1.49 1xfqA15 LYS 110 HB3 0.17 -0.10 0.01 -0.04 1.79 1.84 1xfqA15 LYS 110 HG2 0.05 0.12 -0.12 -0.04 1.46 1.47 1xfqA15 LYS 110 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 1xfqA15 LYS 110 HD2 -0.14 -0.01 -0.09 -0.04 1.69 1.40 1xfqA15 LYS 110 HD3 -0.08 -0.05 -0.08 -0.04 1.68 1.43 1xfqA15 LYS 110 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1xfqA15 LYS 110 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.80 1xfqA15 LYS 111 H 0.19 0.38 0.07 -0.55 8.42 8.51 1xfqA15 LYS 111 HA 0.36 -0.03 0.62 -0.75 4.32 4.51 1xfqA15 LYS 111 HB2 0.34 -0.08 -0.01 -0.04 1.87 2.08 1xfqA15 LYS 111 HB3 0.15 0.01 0.03 -0.04 1.79 1.94 1xfqA15 LYS 111 HG2 0.03 0.18 -0.20 -0.04 1.46 1.43 1xfqA15 LYS 111 HG3 0.04 -0.09 0.03 -0.04 1.46 1.40 1xfqA15 LYS 111 HD2 0.14 -0.10 -0.14 -0.04 1.69 1.55 1xfqA15 LYS 111 HD3 0.07 0.01 -0.06 -0.04 1.68 1.67 1xfqA15 LYS 111 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1xfqA15 LYS 111 HE3 0.09 -0.10 -0.08 -0.04 2.99 2.86 1xfqA15 ALA 112 H 0.04 0.57 0.42 -0.55 8.40 8.89 1xfqA15 ALA 112 HA 0.44 0.10 0.41 -0.75 4.34 4.53 1xfqA15 ALA 112 HB3 0.11 -0.03 -0.02 -0.04 1.41 1.44 1xfqA15 LEU 113 H 0.19 0.16 0.15 -0.55 8.37 8.32 1xfqA15 LEU 113 HA 0.05 0.18 0.46 -0.75 4.35 4.28 1xfqA15 LEU 113 HB2 0.08 -0.04 0.08 -0.04 1.64 1.72 1xfqA15 LEU 113 HB3 0.04 0.04 0.14 -0.04 1.64 1.83 1xfqA15 LEU 113 HG 0.04 0.01 0.03 -0.04 1.64 1.68 1xfqA15 LEU 113 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1xfqA15 LEU 113 HD23 0.03 0.02 -0.01 -0.04 0.89 0.88 1xfqA15 SER 114 H 0.08 -0.13 -0.68 -0.55 8.46 7.19 1xfqA15 SER 114 HA 0.02 0.15 0.60 -0.75 4.49 4.52 1xfqA15 SER 114 HB2 0.04 -0.04 0.01 -0.04 3.95 3.93 1xfqA15 SER 114 HB3 -0.02 -0.10 0.01 -0.04 3.93 3.78 1xfqA15 GLY 115 H -0.06 -0.04 -0.13 -0.55 8.43 7.66 1xfqA15 GLY 115 HA2 -0.06 0.02 0.31 -0.51 4.01 3.77 1xfqA15 GLY 115 HA3 -0.04 0.28 0.84 -0.51 4.01 4.57 1xfqA15 ASP 116 H -0.14 0.23 0.15 -0.55 8.40 8.10 1xfqA15 ASP 116 HA -0.20 0.06 0.35 -0.75 4.63 4.09 1xfqA15 ASP 116 HB2 -0.06 0.17 -0.18 -0.04 2.71 2.59 1xfqA15 ASP 116 HB3 -0.04 -0.06 0.24 -0.04 2.70 2.80 1xfqA15 SER 117 H -0.46 0.18 -0.13 -0.55 8.46 7.51 1xfqA15 SER 117 HA -0.25 -0.10 0.95 -0.75 4.49 4.34 1xfqA15 SER 117 HB2 -0.21 0.11 0.01 -0.04 3.95 3.82 1xfqA15 SER 117 HB3 -0.14 0.07 -0.03 -0.04 3.93 3.80 1xfqA15 TYR 118 H -0.04 0.88 0.36 -0.55 8.29 8.93 1xfqA15 TYR 118 HA 0.11 0.06 0.97 -0.75 4.56 4.95 1xfqA15 TYR 118 HB2 0.16 -0.02 -0.09 -0.04 3.06 3.06 1xfqA15 TYR 118 HB3 0.07 0.08 -0.11 -0.04 2.98 2.97 1xfqA15 TYR 118 HD2 0.08 0.04 -0.15 -0.04 7.15 7.08 1xfqA15 TYR 118 HE2 -0.10 0.01 -0.08 -0.04 6.85 6.64 1xfqA15 TRP 119 H 0.39 0.88 0.31 -0.55 7.97 9.01 1xfqA15 TRP 119 HA -0.20 0.01 0.89 -0.75 4.62 4.57 1xfqA15 TRP 119 HB2 -0.46 0.04 0.19 -0.04 3.23 2.96 1xfqA15 TRP 119 HB3 -1.13 0.02 0.07 -0.04 3.23 2.15 1xfqA15 TRP 119 HD1 -0.03 0.21 0.02 -0.04 7.22 7.37 1xfqA15 TRP 119 HE1 0.00 -0.13 0.00 -0.04 10.20 10.04 1xfqA15 TRP 119 HE3 -0.37 -0.00 -0.24 -0.04 7.59 6.93 1xfqA15 TRP 119 HZ2 0.03 0.00 -0.04 -0.04 7.44 7.40 1xfqA15 TRP 119 HZ3 0.06 0.04 -0.15 -0.04 7.13 7.04 1xfqA15 TRP 119 HH2 0.05 0.03 -0.06 -0.04 7.19 7.17 1xfqA15 VAL 120 H -0.16 0.78 0.42 -0.55 8.24 8.73 1xfqA15 VAL 120 HA -0.11 0.10 0.72 -0.75 4.13 4.09 1xfqA15 VAL 120 HB -0.06 0.04 0.31 -0.04 2.12 2.37 1xfqA15 VAL 120 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 1xfqA15 VAL 120 HG23 -0.27 -0.02 -0.24 -0.04 0.95 0.38 1xfqA15 PHE 121 H 0.00 0.89 0.16 -0.55 8.34 8.84 1xfqA15 PHE 121 HA 0.16 0.18 0.89 -0.75 4.62 5.10 1xfqA15 PHE 121 HB2 0.08 0.00 0.26 -0.04 3.15 3.45 1xfqA15 PHE 121 HB3 0.05 -0.02 0.01 -0.04 3.06 3.06 1xfqA15 PHE 121 HD2 -0.13 0.05 -0.04 -0.04 7.28 7.12 1xfqA15 PHE 121 HE2 -0.37 -0.00 -0.08 -0.04 7.38 6.88 1xfqA15 PHE 121 HZ -1.01 0.01 -0.05 -0.04 7.32 6.22 1xfqA15 VAL 122 H 0.24 0.68 0.30 -0.55 8.24 8.90 1xfqA15 VAL 122 HA 0.18 0.55 1.01 -0.75 4.13 5.11 1xfqA15 VAL 122 HB 0.14 -0.10 0.10 -0.04 2.12 2.22 1xfqA15 VAL 122 HG13 0.18 -0.01 -0.16 -0.04 0.97 0.94 1xfqA15 VAL 122 HG23 0.18 0.07 0.08 -0.04 0.95 1.24 1xfqA15 LYS 123 H 0.10 0.11 0.23 -0.55 8.42 8.31 1xfqA15 LYS 123 HA 0.14 0.20 0.37 -0.75 4.32 4.28 1xfqA15 LYS 123 HB2 0.17 0.10 0.00 -0.04 1.87 2.10 1xfqA15 LYS 123 HB3 0.08 -0.06 0.08 -0.04 1.79 1.85 1xfqA15 LYS 123 HG2 0.12 -0.03 -0.06 -0.04 1.46 1.45 1xfqA15 LYS 123 HG3 0.08 -0.00 -0.30 -0.04 1.46 1.19 1xfqA15 LYS 123 HD2 0.13 0.02 0.14 -0.04 1.69 1.94 1xfqA15 LYS 123 HD3 0.25 -0.01 0.12 -0.04 1.68 1.99 1xfqA15 LYS 123 HE2 0.11 -0.05 -0.02 -0.04 2.99 2.99 1xfqA15 LYS 123 HE3 0.07 0.03 -0.06 -0.04 2.99 2.99 1xfqA15 ARG 124 H 0.09 0.24 0.12 -0.55 8.46 8.35 1xfqA15 ARG 124 HA 0.02 0.35 1.01 -0.75 4.34 4.96 1xfqA15 ARG 124 HB2 0.10 -0.01 -0.06 -0.04 1.90 1.89 1xfqA15 ARG 124 HB3 0.10 -0.04 -0.04 -0.04 1.80 1.78 1xfqA15 ARG 124 HG2 0.09 -0.00 0.09 -0.04 1.67 1.81 1xfqA15 ARG 124 HG3 0.07 0.02 0.14 -0.04 1.67 1.86 1xfqA15 ARG 124 HD2 0.10 -0.01 -0.02 -0.04 3.22 3.25 1xfqA15 ARG 124 HD3 0.07 0.02 0.01 -0.04 3.22 3.27 1xfqA15 VAL 125 H 0.01 0.85 0.23 -0.55 8.24 8.78 1xfqA15 VAL 125 HA 0.03 0.26 0.78 -0.75 4.13 4.45 1xfqA15 VAL 125 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 1xfqA15 VAL 125 HG13 0.02 0.01 0.05 -0.04 0.97 1.00 1xfqA15 VAL 125 HG23 0.02 0.04 -0.15 -0.04 0.95 0.82