============================================================================= 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 9.268 -3.316 -11.197 -99.200 -91.000 TYR 17 0.840 2.340 -7.884 -5.692 -99.200 -91.000 PHE 37 1.000 -13.586 -11.585 7.728 -99.200 -91.000 PHE 38 1.000 -5.254 -10.161 11.268 -99.200 -91.000 PHE 50 1.000 7.796 1.368 3.174 -99.200 -91.000 TYR 51 0.840 1.216 3.936 7.528 -99.200 -91.000 PHE 54 1.000 -5.652 3.708 3.730 -99.200 -91.000 PHE 67 1.000 5.781 10.908 3.030 -99.200 -91.000 TYR 69 0.840 10.750 8.729 6.479 -99.200 -91.000 PHE 71 1.000 12.071 4.074 5.979 -99.200 -91.000 TYR 73 0.840 16.506 4.184 13.353 -99.200 -91.000 HIS 83 0.900 2.202 7.870 -8.149 -99.200 -91.000 TYR 93 0.840 -8.165 5.816 -1.055 -99.200 -91.000 TRP 94 1.040 -4.454 1.628 -8.154 -99.200 -91.000 TRP6 94 1.020 -3.605 -0.173 -9.409 -99.200 -91.000 PHE 96 1.000 0.922 2.372 -8.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfqA19 LEU 26 H 0.07 0.04 0.06 -0.55 8.37 8.00 1xfqA19 LEU 26 HA 0.09 -0.08 0.21 -0.75 4.35 3.81 1xfqA19 LEU 26 HB2 0.07 0.00 0.04 -0.04 1.64 1.72 1xfqA19 LEU 26 HB3 0.15 -0.02 0.04 -0.04 1.64 1.77 1xfqA19 LEU 26 HG 0.25 -0.04 -0.49 -0.04 1.64 1.31 1xfqA19 LEU 26 HD13 0.08 -0.05 0.05 -0.04 0.93 0.97 1xfqA19 LEU 26 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 1xfqA19 ALA 27 H 0.09 0.11 0.06 -0.55 8.40 8.12 1xfqA19 ALA 27 HA 0.01 0.19 0.89 -0.75 4.34 4.68 1xfqA19 ALA 27 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 1xfqA19 PHE 28 H -0.11 0.29 0.09 -0.55 8.34 8.05 1xfqA19 PHE 28 HA 0.08 0.26 1.03 -0.75 4.62 5.24 1xfqA19 PHE 28 HB2 0.07 0.04 0.02 -0.04 3.15 3.24 1xfqA19 PHE 28 HB3 0.05 -0.03 -0.05 -0.04 3.06 2.99 1xfqA19 PHE 28 HD2 0.05 0.06 -0.13 -0.04 7.28 7.21 1xfqA19 PHE 28 HE2 0.03 -0.00 0.02 -0.04 7.38 7.38 1xfqA19 PHE 28 HZ 0.02 -0.02 0.03 -0.04 7.32 7.31 1xfqA19 GLY 29 H 0.24 0.74 0.35 -0.55 8.43 9.21 1xfqA19 GLY 29 HA2 0.02 0.17 0.97 -0.51 4.01 4.66 1xfqA19 GLY 29 HA3 0.13 -0.04 0.36 -0.51 4.01 3.95 1xfqA19 ALA 30 H -0.04 0.29 0.10 -0.55 8.40 8.20 1xfqA19 ALA 30 HA -0.03 0.17 0.76 -0.75 4.34 4.49 1xfqA19 ALA 30 HB3 0.32 0.00 0.01 -0.04 1.41 1.70 1xfqA19 ILE 31 H -0.12 0.65 0.26 -0.55 8.25 8.48 1xfqA19 ILE 31 HA -0.13 0.07 1.02 -0.75 4.18 4.39 1xfqA19 ILE 31 HB 0.20 0.03 0.17 -0.04 1.89 2.25 1xfqA19 ILE 31 HG12 -0.04 0.33 0.33 -0.04 1.49 2.08 1xfqA19 ILE 31 HG13 0.19 -0.00 0.12 -0.04 1.21 1.48 1xfqA19 ILE 31 HG23 0.09 -0.01 0.12 -0.04 0.93 1.09 1xfqA19 ILE 31 HD13 -0.05 -0.05 -0.27 -0.04 0.88 0.47 1xfqA19 GLN 32 H -0.44 0.73 0.47 -0.55 8.47 8.68 1xfqA19 GLN 32 HA -0.50 0.14 1.27 -0.75 4.36 4.51 1xfqA19 GLN 32 HB2 -1.72 0.04 0.01 -0.04 2.15 0.43 1xfqA19 GLN 32 HB3 -3.48 -0.01 0.03 -0.04 2.02 -1.49 1xfqA19 GLN 32 HG2 -0.99 0.04 0.09 -0.04 2.40 1.50 1xfqA19 GLN 32 HG3 -0.58 -0.17 -0.06 -0.04 2.39 1.54 1xfqA19 GLN 32 HE21 -0.38 0.03 -0.28 -0.04 6.97 6.30 1xfqA19 GLN 32 HE22 -0.20 -0.03 -0.14 -0.04 7.69 7.28 1xfqA19 LEU 33 H -0.20 0.72 0.39 -0.55 8.37 8.73 1xfqA19 LEU 33 HA -0.13 -0.07 1.06 -0.75 4.35 4.45 1xfqA19 LEU 33 HB2 -0.04 0.27 0.10 -0.04 1.64 1.93 1xfqA19 LEU 33 HB3 -0.08 -0.10 -0.04 -0.04 1.64 1.39 1xfqA19 LEU 33 HG 0.02 0.07 0.07 -0.04 1.64 1.76 1xfqA19 LEU 33 HD13 0.16 -0.04 -0.27 -0.04 0.93 0.74 1xfqA19 LEU 33 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 1xfqA19 ASP 34 H -0.03 0.68 0.33 -0.55 8.40 8.83 1xfqA19 ASP 34 HA -0.05 0.04 1.11 -0.75 4.63 4.98 1xfqA19 ASP 34 HB2 -0.00 0.12 0.24 -0.04 2.71 3.02 1xfqA19 ASP 34 HB3 -0.04 0.04 0.08 -0.04 2.70 2.74 1xfqA19 GLY 35 H -0.02 0.60 0.33 -0.55 8.43 8.79 1xfqA19 GLY 35 HA2 0.73 0.09 0.35 -0.51 4.01 4.67 1xfqA19 GLY 35 HA3 0.34 0.08 0.24 -0.51 4.01 4.16 1xfqA19 ASP 36 H 0.10 -0.04 -0.44 -0.55 8.40 7.48 1xfqA19 ASP 36 HA 0.10 0.16 0.52 -0.75 4.63 4.66 1xfqA19 ASP 36 HB2 0.05 0.04 0.08 -0.04 2.71 2.84 1xfqA19 ASP 36 HB3 0.05 -0.13 0.07 -0.04 2.70 2.65 1xfqA19 GLY 37 H 0.09 -0.01 -0.11 -0.55 8.43 7.85 1xfqA19 GLY 37 HA2 0.01 0.06 0.11 -0.51 4.01 3.69 1xfqA19 GLY 37 HA3 0.03 0.20 0.83 -0.51 4.01 4.56 1xfqA19 ASN 38 H 0.03 -0.11 0.15 -0.55 8.53 8.05 1xfqA19 ASN 38 HA -0.00 0.16 0.74 -0.75 4.76 4.90 1xfqA19 ASN 38 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.81 1xfqA19 ASN 38 HB3 0.02 0.17 0.11 -0.04 2.79 3.04 1xfqA19 ASN 38 HD21 0.03 -0.12 -0.02 -0.04 7.03 6.88 1xfqA19 ASN 38 HD22 0.06 0.11 -0.17 -0.04 7.74 7.70 1xfqA19 ILE 39 H -0.03 0.50 0.32 -0.55 8.25 8.49 1xfqA19 ILE 39 HA -0.07 0.07 0.93 -0.75 4.18 4.36 1xfqA19 ILE 39 HB -0.04 0.12 0.18 -0.04 1.89 2.10 1xfqA19 ILE 39 HG12 -0.06 0.05 0.08 -0.04 1.49 1.52 1xfqA19 ILE 39 HG13 -0.06 -0.22 0.10 -0.04 1.21 0.98 1xfqA19 ILE 39 HG23 -0.05 0.00 -0.04 -0.04 0.93 0.80 1xfqA19 ILE 39 HD13 -0.07 0.05 -0.06 -0.04 0.88 0.76 1xfqA19 LEU 40 H -0.13 0.49 0.46 -0.55 8.37 8.64 1xfqA19 LEU 40 HA -0.06 0.24 1.01 -0.75 4.35 4.77 1xfqA19 LEU 40 HB2 -0.12 -0.07 -0.09 -0.04 1.64 1.33 1xfqA19 LEU 40 HB3 -0.22 -0.01 0.02 -0.04 1.64 1.39 1xfqA19 LEU 40 HG -0.10 0.01 -0.19 -0.04 1.64 1.32 1xfqA19 LEU 40 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 1xfqA19 LEU 40 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.62 1xfqA19 GLN 41 H -0.21 0.42 0.35 -0.55 8.47 8.48 1xfqA19 GLN 41 HA -0.04 0.17 0.72 -0.75 4.36 4.46 1xfqA19 GLN 41 HB2 -0.04 0.06 0.02 -0.04 2.15 2.15 1xfqA19 GLN 41 HB3 -0.08 0.10 -0.14 -0.04 2.02 1.86 1xfqA19 GLN 41 HG2 -0.35 -0.06 -0.00 -0.04 2.40 1.95 1xfqA19 GLN 41 HG3 -0.31 -0.09 -0.07 -0.04 2.39 1.88 1xfqA19 GLN 41 HE21 -0.18 -0.06 -0.05 -0.04 6.97 6.63 1xfqA19 GLN 41 HE22 0.23 0.03 -0.05 -0.04 7.69 7.86 1xfqA19 TYR 42 H 0.08 0.24 0.17 -0.55 8.29 8.23 1xfqA19 TYR 42 HA -0.07 0.08 1.21 -0.75 4.56 5.03 1xfqA19 TYR 42 HB2 -0.05 -0.08 0.18 -0.04 3.06 3.07 1xfqA19 TYR 42 HB3 -0.03 -0.03 0.21 -0.04 2.98 3.09 1xfqA19 TYR 42 HD2 -0.02 -0.04 -0.03 -0.04 7.15 7.02 1xfqA19 TYR 42 HE2 -0.02 -0.10 -0.13 -0.04 6.85 6.56 1xfqA19 ASN 43 H -0.31 0.49 0.48 -0.55 8.53 8.64 1xfqA19 ASN 43 HA -0.07 0.12 0.82 -0.75 4.76 4.87 1xfqA19 ASN 43 HB2 0.05 0.11 0.14 -0.04 2.88 3.14 1xfqA19 ASN 43 HB3 0.08 -0.08 0.12 -0.04 2.79 2.87 1xfqA19 ASN 43 HD21 0.26 0.01 -0.02 -0.04 7.03 7.23 1xfqA19 ASN 43 HD22 0.54 -0.03 -0.07 -0.04 7.74 8.14 1xfqA19 ALA 44 H -0.03 0.04 0.15 -0.55 8.40 8.02 1xfqA19 ALA 44 HA 0.02 0.00 0.37 -0.75 4.34 3.98 1xfqA19 ALA 44 HB3 -0.10 0.05 0.14 -0.04 1.41 1.47 1xfqA19 ALA 45 H 0.02 0.18 0.13 -0.55 8.40 8.19 1xfqA19 ALA 45 HA 0.15 0.20 0.92 -0.75 4.34 4.85 1xfqA19 ALA 45 HB3 0.05 0.02 -0.06 -0.04 1.41 1.38 1xfqA19 GLU 46 H 0.13 0.20 0.06 -0.55 8.60 8.44 1xfqA19 GLU 46 HA 0.02 0.16 0.86 -0.75 4.29 4.57 1xfqA19 GLU 46 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 1xfqA19 GLU 46 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 1xfqA19 GLU 46 HG2 0.02 0.02 0.12 -0.04 2.34 2.46 1xfqA19 GLU 46 HG3 -0.01 0.04 0.21 -0.04 2.34 2.54 1xfqA19 GLY 47 H 0.01 0.26 0.03 -0.55 8.43 8.20 1xfqA19 GLY 47 HA2 0.00 0.06 0.29 -0.51 4.01 3.85 1xfqA19 GLY 47 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 1xfqA19 ASP 48 H 0.01 0.18 -0.01 -0.55 8.40 8.03 1xfqA19 ASP 48 HA 0.01 0.10 0.70 -0.75 4.63 4.69 1xfqA19 ASP 48 HB2 0.02 0.08 -0.16 -0.04 2.71 2.61 1xfqA19 ASP 48 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 1xfqA19 ILE 49 H 0.01 0.17 0.09 -0.55 8.25 7.97 1xfqA19 ILE 49 HA 0.01 0.07 0.35 -0.75 4.18 3.85 1xfqA19 ILE 49 HB 0.01 0.17 0.24 -0.04 1.89 2.26 1xfqA19 ILE 49 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 1xfqA19 ILE 49 HG13 0.01 -0.13 -0.31 -0.04 1.21 0.74 1xfqA19 ILE 49 HG23 0.01 -0.00 0.08 -0.04 0.93 0.98 1xfqA19 ILE 49 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1xfqA19 THR 50 H 0.00 0.01 -0.16 -0.55 8.28 7.58 1xfqA19 THR 50 HA -0.01 0.24 0.85 -0.75 4.39 4.72 1xfqA19 THR 50 HB -0.01 -0.03 -0.01 -0.04 4.32 4.23 1xfqA19 THR 50 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.99 1xfqA19 GLY 51 H -0.01 0.10 0.10 -0.55 8.43 8.07 1xfqA19 GLY 51 HA2 -0.01 0.22 0.90 -0.51 4.01 4.62 1xfqA19 GLY 51 HA3 -0.01 0.03 0.29 -0.51 4.01 3.80 1xfqA19 ARG 52 H -0.02 0.11 0.19 -0.55 8.46 8.18 1xfqA19 ARG 52 HA -0.02 0.22 0.85 -0.75 4.34 4.64 1xfqA19 ARG 52 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 1xfqA19 ARG 52 HB3 -0.03 0.07 0.01 -0.04 1.80 1.81 1xfqA19 ARG 52 HG2 -0.02 0.07 -0.00 -0.04 1.67 1.68 1xfqA19 ARG 52 HG3 -0.02 -0.07 -0.34 -0.04 1.67 1.21 1xfqA19 ARG 52 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1xfqA19 ARG 52 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.15 1xfqA19 ASP 53 H -0.03 0.18 0.11 -0.55 8.40 8.11 1xfqA19 ASP 53 HA -0.05 0.11 0.55 -0.75 4.63 4.49 1xfqA19 ASP 53 HB2 -0.04 0.05 0.17 -0.04 2.71 2.84 1xfqA19 ASP 53 HB3 -0.06 -0.07 0.05 -0.04 2.70 2.58 1xfqA19 PRO 54 HA -0.07 0.16 0.54 -0.51 4.44 4.56 1xfqA19 PRO 54 HB2 -0.09 0.00 -0.13 -0.04 2.28 2.02 1xfqA19 PRO 54 HB3 -0.07 0.05 0.05 -0.04 2.02 2.02 1xfqA19 PRO 54 HG2 -0.06 -0.00 0.05 -0.04 2.03 1.97 1xfqA19 PRO 54 HG3 -0.05 0.10 0.07 -0.04 2.03 2.11 1xfqA19 PRO 54 HD2 -0.09 -0.05 0.23 -0.04 3.68 3.73 1xfqA19 PRO 54 HD3 -0.05 0.33 0.42 -0.04 3.65 4.31 1xfqA19 LYS 55 H -0.10 0.01 -0.22 -0.55 8.42 7.56 1xfqA19 LYS 55 HA -0.12 -0.04 0.26 -0.75 4.32 3.66 1xfqA19 LYS 55 HB2 -0.10 0.23 -0.00 -0.04 1.87 1.95 1xfqA19 LYS 55 HB3 -0.10 0.05 0.06 -0.04 1.79 1.76 1xfqA19 LYS 55 HG2 -0.07 -0.01 -0.05 -0.04 1.46 1.29 1xfqA19 LYS 55 HG3 -0.07 -0.01 -0.29 -0.04 1.46 1.05 1xfqA19 LYS 55 HD2 -0.07 0.04 -0.03 -0.04 1.69 1.59 1xfqA19 LYS 55 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.52 1xfqA19 LYS 55 HE2 -0.07 0.03 -0.10 -0.04 2.99 2.81 1xfqA19 LYS 55 HE3 -0.09 0.05 -0.07 -0.04 2.99 2.84 1xfqA19 GLN 56 H -0.26 0.00 0.01 -0.55 8.47 7.68 1xfqA19 GLN 56 HA -0.23 0.24 0.71 -0.75 4.36 4.32 1xfqA19 GLN 56 HB2 -0.64 -0.03 0.02 -0.04 2.15 1.46 1xfqA19 GLN 56 HB3 -0.67 0.02 -0.02 -0.04 2.02 1.30 1xfqA19 GLN 56 HG2 -0.11 0.05 -0.11 -0.04 2.40 2.19 1xfqA19 GLN 56 HG3 -0.16 -0.05 -0.37 -0.04 2.39 1.76 1xfqA19 GLN 56 HE21 -0.20 -0.06 -0.03 -0.04 6.97 6.65 1xfqA19 GLN 56 HE22 0.02 0.03 -0.04 -0.04 7.69 7.66 1xfqA19 VAL 57 H -0.39 -0.04 -0.01 -0.55 8.24 7.25 1xfqA19 VAL 57 HA -0.21 0.05 0.52 -0.75 4.13 3.74 1xfqA19 VAL 57 HB -0.17 0.00 0.12 -0.04 2.12 2.04 1xfqA19 VAL 57 HG13 -0.10 0.00 0.10 -0.04 0.97 0.93 1xfqA19 VAL 57 HG23 0.04 0.03 -0.03 -0.04 0.95 0.96 1xfqA19 ILE 58 H -0.04 0.25 0.22 -0.55 8.25 8.13 1xfqA19 ILE 58 HA -0.04 -0.10 0.25 -0.75 4.18 3.53 1xfqA19 ILE 58 HB -0.03 0.25 0.31 -0.04 1.89 2.38 1xfqA19 ILE 58 HG12 -0.01 -0.04 -0.27 -0.04 1.49 1.12 1xfqA19 ILE 58 HG13 0.01 -0.16 -0.42 -0.04 1.21 0.59 1xfqA19 ILE 58 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1xfqA19 ILE 58 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 1xfqA19 GLY 59 H -0.08 0.13 -0.08 -0.55 8.43 7.85 1xfqA19 GLY 59 HA2 -0.10 0.15 0.25 -0.51 4.01 3.80 1xfqA19 GLY 59 HA3 -0.11 0.11 0.23 -0.51 4.01 3.74 1xfqA19 LYS 60 H -0.06 -0.01 -0.26 -0.55 8.42 7.54 1xfqA19 LYS 60 HA -0.05 0.24 0.90 -0.75 4.32 4.67 1xfqA19 LYS 60 HB2 -0.08 0.08 -0.06 -0.04 1.87 1.77 1xfqA19 LYS 60 HB3 -0.05 -0.18 0.19 -0.04 1.79 1.71 1xfqA19 LYS 60 HG2 -0.03 0.57 0.23 -0.04 1.46 2.19 1xfqA19 LYS 60 HG3 0.01 -0.16 -0.21 -0.04 1.46 1.06 1xfqA19 LYS 60 HD2 0.04 -0.20 -0.10 -0.04 1.69 1.40 1xfqA19 LYS 60 HD3 -0.01 0.08 -0.03 -0.04 1.68 1.68 1xfqA19 LYS 60 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.83 1xfqA19 LYS 60 HE3 -0.10 0.01 -0.06 -0.04 2.99 2.80 1xfqA19 ASN 61 H 0.02 0.33 -0.16 -0.55 8.53 8.18 1xfqA19 ASN 61 HA 0.06 0.06 0.62 -0.75 4.76 4.75 1xfqA19 ASN 61 HB2 0.06 0.01 0.04 -0.04 2.88 2.95 1xfqA19 ASN 61 HB3 0.02 0.07 -0.05 -0.04 2.79 2.79 1xfqA19 ASN 61 HD21 0.07 -0.00 0.04 -0.04 7.03 7.09 1xfqA19 ASN 61 HD22 0.04 0.00 0.02 -0.04 7.74 7.76 1xfqA19 PHE 62 H 0.16 0.10 -0.10 -0.55 8.34 7.95 1xfqA19 PHE 62 HA 0.03 -0.04 0.23 -0.75 4.62 4.08 1xfqA19 PHE 62 HB2 0.00 -0.03 -0.08 -0.04 3.15 3.00 1xfqA19 PHE 62 HB3 0.01 0.15 0.02 -0.04 3.06 3.20 1xfqA19 PHE 62 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.19 1xfqA19 PHE 62 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.27 1xfqA19 PHE 62 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.19 1xfqA19 PHE 63 H 0.00 -0.04 -0.08 -0.55 8.34 7.67 1xfqA19 PHE 63 HA -0.17 0.30 0.89 -0.75 4.62 4.88 1xfqA19 PHE 63 HB2 -0.09 0.06 -0.03 -0.04 3.15 3.05 1xfqA19 PHE 63 HB3 -0.12 -0.15 0.09 -0.04 3.06 2.84 1xfqA19 PHE 63 HD2 -0.09 -0.02 0.00 -0.04 7.28 7.13 1xfqA19 PHE 63 HE2 -0.07 0.02 -0.00 -0.04 7.38 7.29 1xfqA19 PHE 63 HZ -0.06 0.00 -0.00 -0.04 7.32 7.22 1xfqA19 LYS 64 H -0.08 -0.01 -0.01 -0.55 8.42 7.76 1xfqA19 LYS 64 HA -0.48 0.21 0.49 -0.75 4.32 3.79 1xfqA19 LYS 64 HB2 -0.15 -0.09 0.12 -0.04 1.87 1.71 1xfqA19 LYS 64 HB3 -0.21 -0.02 0.06 -0.04 1.79 1.58 1xfqA19 LYS 64 HG2 -0.51 0.08 0.12 -0.04 1.46 1.11 1xfqA19 LYS 64 HG3 -1.29 0.02 -0.37 -0.04 1.46 -0.22 1xfqA19 LYS 64 HD2 -0.39 0.03 -0.00 -0.04 1.69 1.28 1xfqA19 LYS 64 HD3 -0.19 0.02 -0.00 -0.04 1.68 1.46 1xfqA19 LYS 64 HE2 -0.11 0.02 0.01 -0.04 2.99 2.87 1xfqA19 LYS 64 HE3 -0.14 -0.07 0.02 -0.04 2.99 2.76 1xfqA19 ASP 65 H -0.04 0.24 0.07 -0.55 8.40 8.13 1xfqA19 ASP 65 HA 0.01 0.09 0.20 -0.75 4.63 4.17 1xfqA19 ASP 65 HB2 -0.00 0.19 -0.41 -0.04 2.71 2.45 1xfqA19 ASP 65 HB3 0.03 0.12 -0.05 -0.04 2.70 2.76 1xfqA19 VAL 66 H -0.07 0.29 -0.92 -0.55 8.24 6.99 1xfqA19 VAL 66 HA 0.01 0.09 0.49 -0.75 4.13 3.97 1xfqA19 VAL 66 HB -0.01 0.07 0.10 -0.04 2.12 2.23 1xfqA19 VAL 66 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 1xfqA19 VAL 66 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.87 1xfqA19 ALA 67 H -0.03 0.01 -0.28 -0.55 8.40 7.55 1xfqA19 ALA 67 HA -0.00 0.30 0.83 -0.75 4.34 4.72 1xfqA19 ALA 67 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.33 1xfqA19 PRO 68 HA -0.00 0.01 0.37 -0.51 4.44 4.31 1xfqA19 PRO 68 HB2 0.02 -0.03 0.22 -0.04 2.28 2.45 1xfqA19 PRO 68 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1xfqA19 PRO 68 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 1xfqA19 PRO 68 HG3 0.03 0.21 0.04 -0.04 2.03 2.27 1xfqA19 PRO 68 HD2 0.01 0.05 0.09 -0.04 3.68 3.79 1xfqA19 PRO 68 HD3 0.01 0.36 0.00 -0.04 3.65 3.98 1xfqA19 CYS 69 H -0.01 0.52 0.27 -0.55 8.50 8.73 1xfqA19 CYS 69 HA -0.03 0.11 0.70 -0.75 4.58 4.60 1xfqA19 CYS 69 HB2 -0.01 0.04 -0.04 -0.04 2.97 2.91 1xfqA19 CYS 69 HB3 -0.01 -0.04 -0.01 -0.04 2.97 2.87 1xfqA19 THR 70 H -0.04 0.14 0.08 -0.55 8.28 7.90 1xfqA19 THR 70 HA -0.05 0.01 0.28 -0.75 4.39 3.88 1xfqA19 THR 70 HB -0.01 0.18 0.34 -0.04 4.32 4.79 1xfqA19 THR 70 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.22 1xfqA19 ASP 71 H -0.11 0.11 -0.25 -0.55 8.40 7.61 1xfqA19 ASP 71 HA -0.11 0.15 0.68 -0.75 4.63 4.59 1xfqA19 ASP 71 HB2 -0.03 0.12 -0.23 -0.04 2.71 2.52 1xfqA19 ASP 71 HB3 -0.08 -0.05 -0.11 -0.04 2.70 2.42 1xfqA19 SER 72 H -0.14 0.26 -0.05 -0.55 8.46 7.98 1xfqA19 SER 72 HA -0.21 0.17 0.46 -0.75 4.49 4.15 1xfqA19 SER 72 HB2 -0.06 -0.01 -0.11 -0.04 3.95 3.73 1xfqA19 SER 72 HB3 0.02 0.02 -0.25 -0.04 3.93 3.68 1xfqA19 PRO 73 HA -0.11 0.15 0.63 -0.51 4.44 4.61 1xfqA19 PRO 73 HB2 -0.05 0.01 0.16 -0.04 2.28 2.36 1xfqA19 PRO 73 HB3 -0.09 0.05 0.04 -0.04 2.02 1.98 1xfqA19 PRO 73 HG2 -0.10 0.04 0.02 -0.04 2.03 1.95 1xfqA19 PRO 73 HG3 -0.13 0.05 -0.06 -0.04 2.03 1.85 1xfqA19 PRO 73 HD2 -0.08 0.14 -0.03 -0.04 3.68 3.68 1xfqA19 PRO 73 HD3 -0.19 0.14 -0.02 -0.04 3.65 3.55 1xfqA19 GLU 74 H -0.13 0.32 0.01 -0.55 8.60 8.25 1xfqA19 GLU 74 HA -0.36 0.03 0.34 -0.75 4.29 3.54 1xfqA19 GLU 74 HB2 -0.04 0.15 0.09 -0.04 2.09 2.26 1xfqA19 GLU 74 HB3 -0.37 -0.02 0.02 -0.04 1.99 1.57 1xfqA19 GLU 74 HG2 -0.10 -0.03 -0.23 -0.04 2.34 1.94 1xfqA19 GLU 74 HG3 -0.04 -0.01 -0.08 -0.04 2.34 2.16 1xfqA19 PHE 75 H 0.07 0.61 0.36 -0.55 8.34 8.82 1xfqA19 PHE 75 HA 0.00 0.15 0.84 -0.75 4.62 4.86 1xfqA19 PHE 75 HB2 0.09 0.00 -0.02 -0.04 3.15 3.18 1xfqA19 PHE 75 HB3 0.06 -0.03 -0.07 -0.04 3.06 2.97 1xfqA19 PHE 75 HD2 0.07 -0.01 -0.05 -0.04 7.28 7.25 1xfqA19 PHE 75 HE2 0.23 0.00 -0.06 -0.04 7.38 7.52 1xfqA19 PHE 75 HZ -0.14 0.00 -0.05 -0.04 7.32 7.10 1xfqA19 TYR 76 H -0.17 0.24 0.09 -0.55 8.29 7.90 1xfqA19 TYR 76 HA 0.10 0.18 0.67 -0.75 4.56 4.75 1xfqA19 TYR 76 HB2 0.07 -0.12 -0.05 -0.04 3.06 2.93 1xfqA19 TYR 76 HB3 -0.05 0.17 -0.16 -0.04 2.98 2.90 1xfqA19 TYR 76 HD2 0.00 -0.15 -0.25 -0.04 7.15 6.71 1xfqA19 TYR 76 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.76 1xfqA19 GLY 77 H 0.20 0.25 0.00 -0.55 8.43 8.34 1xfqA19 GLY 77 HA2 -0.17 0.14 0.69 -0.51 4.01 4.16 1xfqA19 GLY 77 HA3 0.04 0.11 0.34 -0.51 4.01 3.99 1xfqA19 LYS 78 H -0.17 0.38 0.10 -0.55 8.42 8.18 1xfqA19 LYS 78 HA 0.03 0.06 0.28 -0.75 4.32 3.94 1xfqA19 LYS 78 HB2 -0.06 -0.06 0.17 -0.04 1.87 1.87 1xfqA19 LYS 78 HB3 -0.19 0.07 0.03 -0.04 1.79 1.67 1xfqA19 LYS 78 HG2 -0.12 0.01 -0.57 -0.04 1.46 0.74 1xfqA19 LYS 78 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.33 1xfqA19 LYS 78 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.52 1xfqA19 LYS 78 HD3 -0.10 0.02 -0.07 -0.04 1.68 1.50 1xfqA19 LYS 78 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.82 1xfqA19 LYS 78 HE3 -0.04 -0.01 -0.11 -0.04 2.99 2.78 1xfqA19 PHE 79 H 0.38 0.14 -0.38 -0.55 8.34 7.92 1xfqA19 PHE 79 HA -0.07 0.13 0.07 -0.75 4.62 4.00 1xfqA19 PHE 79 HB2 0.09 -0.05 -0.04 -0.04 3.15 3.11 1xfqA19 PHE 79 HB3 -0.05 0.05 -0.02 -0.04 3.06 2.99 1xfqA19 PHE 79 HD2 -0.03 -0.01 -0.12 -0.04 7.28 7.07 1xfqA19 PHE 79 HE2 0.09 0.08 -0.10 -0.04 7.38 7.41 1xfqA19 PHE 79 HZ 0.17 -0.01 -0.04 -0.04 7.32 7.40 1xfqA19 LYS 80 H 0.10 0.03 -0.45 -0.55 8.42 7.54 1xfqA19 LYS 80 HA -0.03 0.15 0.33 -0.75 4.32 4.01 1xfqA19 LYS 80 HB2 0.03 0.03 0.05 -0.04 1.87 1.94 1xfqA19 LYS 80 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1xfqA19 LYS 80 HG2 -0.01 0.01 -0.17 -0.04 1.46 1.25 1xfqA19 LYS 80 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 1xfqA19 LYS 80 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1xfqA19 LYS 80 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 1xfqA19 LYS 80 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1xfqA19 LYS 80 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.91 1xfqA19 GLU 81 H -0.04 0.24 -0.10 -0.55 8.60 8.14 1xfqA19 GLU 81 HA -0.06 0.12 0.55 -0.75 4.29 4.15 1xfqA19 GLU 81 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.06 1xfqA19 GLU 81 HB3 -0.06 0.10 0.09 -0.04 1.99 2.08 1xfqA19 GLU 81 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.17 1xfqA19 GLU 81 HG3 -0.03 0.02 0.03 -0.04 2.34 2.31 1xfqA19 GLY 82 H -0.16 0.51 -0.18 -0.55 8.43 8.05 1xfqA19 GLY 82 HA2 -0.17 0.03 0.24 -0.51 4.01 3.59 1xfqA19 GLY 82 HA3 -0.35 0.08 0.23 -0.51 4.01 3.46 1xfqA19 VAL 83 H -0.41 0.51 -0.23 -0.55 8.24 7.56 1xfqA19 VAL 83 HA -0.21 0.01 0.40 -0.75 4.13 3.58 1xfqA19 VAL 83 HB -0.19 0.09 0.17 -0.04 2.12 2.14 1xfqA19 VAL 83 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 1xfqA19 VAL 83 HG23 -0.63 0.10 0.08 -0.04 0.95 0.47 1xfqA19 ALA 84 H -0.11 0.25 -0.22 -0.55 8.40 7.77 1xfqA19 ALA 84 HA -0.03 0.10 0.28 -0.75 4.34 3.94 1xfqA19 ALA 84 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 1xfqA19 SER 85 H -0.07 0.57 -0.18 -0.55 8.46 8.24 1xfqA19 SER 85 HA -0.02 0.05 0.56 -0.75 4.49 4.33 1xfqA19 SER 85 HB2 -0.04 0.03 0.05 -0.04 3.95 3.94 1xfqA19 SER 85 HB3 -0.05 -0.07 -0.02 -0.04 3.93 3.75 1xfqA19 GLY 86 H -0.03 0.28 -0.44 -0.55 8.43 7.70 1xfqA19 GLY 86 HA2 0.06 0.07 0.30 -0.51 4.01 3.93 1xfqA19 GLY 86 HA3 0.03 0.12 0.53 -0.51 4.01 4.18 1xfqA19 ASN 87 H 0.01 0.15 -0.23 -0.55 8.53 7.91 1xfqA19 ASN 87 HA 0.12 0.10 0.44 -0.75 4.76 4.67 1xfqA19 ASN 87 HB2 0.06 -0.04 0.14 -0.04 2.88 2.99 1xfqA19 ASN 87 HB3 0.05 0.19 -0.14 -0.04 2.79 2.85 1xfqA19 ASN 87 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1xfqA19 ASN 87 HD22 0.03 -0.03 0.15 -0.04 7.74 7.85 1xfqA19 LEU 88 H 0.03 0.23 0.02 -0.55 8.37 8.09 1xfqA19 LEU 88 HA -0.09 0.07 0.54 -0.75 4.35 4.11 1xfqA19 LEU 88 HB2 -0.81 0.10 -0.05 -0.04 1.64 0.84 1xfqA19 LEU 88 HB3 -0.61 -0.05 0.10 -0.04 1.64 1.03 1xfqA19 LEU 88 HG -0.28 -0.05 0.03 -0.04 1.64 1.31 1xfqA19 LEU 88 HD13 -0.70 -0.02 -0.09 -0.04 0.93 0.08 1xfqA19 LEU 88 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 1xfqA19 ASN 89 H 0.05 0.57 0.27 -0.55 8.53 8.87 1xfqA19 ASN 89 HA 0.18 0.42 1.03 -0.75 4.76 5.64 1xfqA19 ASN 89 HB2 0.17 -0.17 0.05 -0.04 2.88 2.89 1xfqA19 ASN 89 HB3 0.10 0.09 0.10 -0.04 2.79 3.04 1xfqA19 ASN 89 HD21 0.08 0.03 0.02 -0.04 7.03 7.12 1xfqA19 ASN 89 HD22 0.09 -0.03 -0.03 -0.04 7.74 7.72 1xfqA19 THR 90 H 0.12 0.67 0.29 -0.55 8.28 8.81 1xfqA19 THR 90 HA 0.00 0.11 0.64 -0.75 4.39 4.39 1xfqA19 THR 90 HB 0.06 -0.05 -0.03 -0.04 4.32 4.26 1xfqA19 THR 90 HG23 0.05 0.03 0.02 -0.04 1.22 1.28 1xfqA19 MET 91 H -0.08 0.19 0.14 -0.55 8.47 8.17 1xfqA19 MET 91 HA -0.04 0.41 1.05 -0.75 4.52 5.18 1xfqA19 MET 91 HB2 -0.10 -0.00 -0.07 -0.04 2.15 1.93 1xfqA19 MET 91 HB3 -0.43 0.00 0.05 -0.04 2.03 1.60 1xfqA19 MET 91 HG2 -0.14 -0.00 0.10 -0.04 2.63 2.55 1xfqA19 MET 91 HG3 -0.06 -0.01 0.18 -0.04 2.56 2.63 1xfqA19 MET 91 HE3 -0.05 -0.00 -0.09 -0.04 2.10 1.91 1xfqA19 PHE 92 H 0.16 0.73 0.17 -0.55 8.34 8.84 1xfqA19 PHE 92 HA -0.01 0.20 0.98 -0.75 4.62 5.04 1xfqA19 PHE 92 HB2 0.00 0.02 -0.07 -0.04 3.15 3.06 1xfqA19 PHE 92 HB3 0.00 -0.05 0.16 -0.04 3.06 3.13 1xfqA19 PHE 92 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.14 1xfqA19 PHE 92 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.23 1xfqA19 PHE 92 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 1xfqA19 GLU 93 H -0.32 0.24 0.08 -0.55 8.60 8.06 1xfqA19 GLU 93 HA -0.14 0.36 1.22 -0.75 4.29 4.97 1xfqA19 GLU 93 HB2 -0.12 0.06 -0.05 -0.04 2.09 1.93 1xfqA19 GLU 93 HB3 -0.09 -0.06 -0.04 -0.04 1.99 1.76 1xfqA19 GLU 93 HG2 -0.15 -0.02 0.08 -0.04 2.34 2.21 1xfqA19 GLU 93 HG3 -0.19 -0.02 0.13 -0.04 2.34 2.22 1xfqA19 TYR 94 H -0.10 0.39 0.22 -0.55 8.29 8.25 1xfqA19 TYR 94 HA -0.38 0.16 0.89 -0.75 4.56 4.48 1xfqA19 TYR 94 HB2 -0.16 -0.01 -0.08 -0.04 3.06 2.77 1xfqA19 TYR 94 HB3 -0.22 -0.02 0.07 -0.04 2.98 2.77 1xfqA19 TYR 94 HD2 -0.77 -0.02 -0.13 -0.04 7.15 6.19 1xfqA19 TYR 94 HE2 -0.57 -0.02 -0.06 -0.04 6.85 6.17 1xfqA19 THR 95 H -0.76 0.20 0.13 -0.55 8.28 7.30 1xfqA19 THR 95 HA -0.17 0.15 0.62 -0.75 4.39 4.24 1xfqA19 THR 95 HB -0.35 0.00 0.19 -0.04 4.32 4.12 1xfqA19 THR 95 HG23 -0.10 -0.01 -0.33 -0.04 1.22 0.75 1xfqA19 PHE 96 H 0.15 0.88 0.13 -0.55 8.34 8.95 1xfqA19 PHE 96 HA 0.06 0.13 0.61 -0.75 4.62 4.66 1xfqA19 PHE 96 HB2 0.06 0.07 0.33 -0.04 3.15 3.58 1xfqA19 PHE 96 HB3 0.08 -0.04 0.14 -0.04 3.06 3.20 1xfqA19 PHE 96 HD2 0.12 0.12 0.05 -0.04 7.28 7.53 1xfqA19 PHE 96 HE2 0.09 -0.02 -0.01 -0.04 7.38 7.39 1xfqA19 PHE 96 HZ 0.43 0.00 -0.03 -0.04 7.32 7.68 1xfqA19 ASP 97 H -0.06 0.56 0.08 -0.55 8.40 8.43 1xfqA19 ASP 97 HA 0.10 0.12 0.79 -0.75 4.63 4.88 1xfqA19 ASP 97 HB2 -0.02 -0.05 -0.05 -0.04 2.71 2.55 1xfqA19 ASP 97 HB3 -0.02 0.05 0.11 -0.04 2.70 2.80 1xfqA19 TYR 98 H 0.15 0.06 -0.04 -0.55 8.29 7.91 1xfqA19 TYR 98 HA 0.06 0.20 0.82 -0.75 4.56 4.89 1xfqA19 TYR 98 HB2 0.15 0.03 -0.52 -0.04 3.06 2.68 1xfqA19 TYR 98 HB3 0.10 -0.16 -0.01 -0.04 2.98 2.87 1xfqA19 TYR 98 HD2 0.09 0.02 -0.06 -0.04 7.15 7.15 1xfqA19 TYR 98 HE2 0.06 0.00 -0.03 -0.04 6.85 6.84 1xfqA19 GLN 99 H 0.25 0.11 0.10 -0.55 8.47 8.39 1xfqA19 GLN 99 HA 0.02 0.15 0.52 -0.75 4.36 4.30 1xfqA19 GLN 99 HB2 -0.06 0.10 -0.22 -0.04 2.15 1.93 1xfqA19 GLN 99 HB3 0.16 -0.02 0.02 -0.04 2.02 2.14 1xfqA19 GLN 99 HG2 0.02 -0.01 0.06 -0.04 2.40 2.43 1xfqA19 GLN 99 HG3 0.04 -0.01 0.20 -0.04 2.39 2.57 1xfqA19 GLN 99 HE21 0.01 -0.02 0.04 -0.04 6.97 6.95 1xfqA19 GLN 99 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.67 1xfqA19 MET 100 H 0.10 0.05 0.13 -0.55 8.47 8.21 1xfqA19 MET 100 HA 0.05 0.19 0.73 -0.75 4.52 4.74 1xfqA19 MET 100 HB2 0.09 0.01 -0.24 -0.04 2.15 1.98 1xfqA19 MET 100 HB3 0.09 0.13 0.07 -0.04 2.03 2.28 1xfqA19 MET 100 HG2 0.04 -0.41 0.23 -0.04 2.63 2.44 1xfqA19 MET 100 HG3 0.04 0.07 0.12 -0.04 2.56 2.76 1xfqA19 MET 100 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 1xfqA19 THR 101 H 0.04 0.10 0.15 -0.55 8.28 8.02 1xfqA19 THR 101 HA 0.03 0.18 0.74 -0.75 4.39 4.59 1xfqA19 THR 101 HB 0.03 0.08 -0.00 -0.04 4.32 4.39 1xfqA19 THR 101 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1xfqA19 PRO 102 HA 0.04 0.09 0.26 -0.51 4.44 4.32 1xfqA19 PRO 102 HB2 -0.00 -0.00 0.16 -0.04 2.28 2.40 1xfqA19 PRO 102 HB3 -0.02 0.03 0.00 -0.04 2.02 1.99 1xfqA19 PRO 102 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 1xfqA19 PRO 102 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1xfqA19 PRO 102 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 1xfqA19 PRO 102 HD3 0.02 0.16 0.24 -0.04 3.65 4.03 1xfqA19 THR 103 H 0.11 0.56 0.23 -0.55 8.28 8.63 1xfqA19 THR 103 HA 0.06 0.11 0.70 -0.75 4.39 4.50 1xfqA19 THR 103 HB 0.20 -0.05 0.34 -0.04 4.32 4.76 1xfqA19 THR 103 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.13 1xfqA19 LYS 104 H 0.03 0.28 0.14 -0.55 8.42 8.31 1xfqA19 LYS 104 HA -0.01 0.27 0.77 -0.75 4.32 4.59 1xfqA19 LYS 104 HB2 -0.04 -0.01 -0.02 -0.04 1.87 1.75 1xfqA19 LYS 104 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.83 1xfqA19 LYS 104 HG2 -0.05 0.07 -0.42 -0.04 1.46 1.03 1xfqA19 LYS 104 HG3 -0.09 -0.03 -0.27 -0.04 1.46 1.03 1xfqA19 LYS 104 HD2 -0.03 0.29 -0.10 -0.04 1.69 1.81 1xfqA19 LYS 104 HD3 -0.06 -0.04 -0.15 -0.04 1.68 1.39 1xfqA19 LYS 104 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.81 1xfqA19 LYS 104 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 1xfqA19 VAL 105 H 0.07 0.66 0.43 -0.55 8.24 8.86 1xfqA19 VAL 105 HA -0.01 0.30 1.18 -0.75 4.13 4.85 1xfqA19 VAL 105 HB -0.26 -0.00 0.23 -0.04 2.12 2.05 1xfqA19 VAL 105 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.88 1xfqA19 VAL 105 HG23 -0.07 0.02 0.07 -0.04 0.95 0.94 1xfqA19 LYS 106 H -0.03 0.62 0.35 -0.55 8.42 8.81 1xfqA19 LYS 106 HA -0.01 0.21 0.91 -0.75 4.32 4.67 1xfqA19 LYS 106 HB2 0.05 -0.06 0.02 -0.04 1.87 1.84 1xfqA19 LYS 106 HB3 0.05 0.01 -0.16 -0.04 1.79 1.64 1xfqA19 LYS 106 HG2 -0.03 0.05 -0.21 -0.04 1.46 1.23 1xfqA19 LYS 106 HG3 0.00 -0.02 -0.44 -0.04 1.46 0.96 1xfqA19 LYS 106 HD2 0.02 -0.03 -0.16 -0.04 1.69 1.48 1xfqA19 LYS 106 HD3 0.00 -0.02 -0.16 -0.04 1.68 1.46 1xfqA19 LYS 106 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.81 1xfqA19 LYS 106 HE3 -0.03 0.01 -0.15 -0.04 2.99 2.78 1xfqA19 VAL 107 H 0.09 0.79 0.17 -0.55 8.24 8.74 1xfqA19 VAL 107 HA 0.17 0.23 0.91 -0.75 4.13 4.68 1xfqA19 VAL 107 HB 0.20 -0.11 0.27 -0.04 2.12 2.44 1xfqA19 VAL 107 HG13 0.20 -0.02 -0.22 -0.04 0.97 0.89 1xfqA19 VAL 107 HG23 0.12 0.08 -0.08 -0.04 0.95 1.03 1xfqA19 HIS 108 H 0.33 0.88 0.15 -0.55 8.41 9.22 1xfqA19 HIS 108 HA 0.17 0.25 1.16 -0.75 4.63 5.45 1xfqA19 HIS 108 HB2 0.11 0.01 0.06 -0.04 3.26 3.41 1xfqA19 HIS 108 HB3 0.34 -0.06 0.24 -0.04 3.20 3.68 1xfqA19 HIS 108 HD2 0.18 0.02 -0.45 -0.04 6.97 6.68 1xfqA19 HIS 108 HE1 -0.09 0.01 -0.08 -0.04 7.75 7.55 1xfqA19 MET 109 H 0.28 0.75 0.20 -0.55 8.47 9.15 1xfqA19 MET 109 HA 0.38 0.42 1.02 -0.75 4.52 5.58 1xfqA19 MET 109 HB2 0.23 -0.13 -0.09 -0.04 2.15 2.12 1xfqA19 MET 109 HB3 0.19 -0.04 0.12 -0.04 2.03 2.26 1xfqA19 MET 109 HG2 0.26 -0.01 -0.11 -0.04 2.63 2.73 1xfqA19 MET 109 HG3 0.27 0.34 0.12 -0.04 2.56 3.25 1xfqA19 MET 109 HE3 0.31 0.03 -0.06 -0.04 2.10 2.34 1xfqA19 LYS 110 H 0.46 0.23 0.25 -0.55 8.42 8.81 1xfqA19 LYS 110 HA 0.28 0.22 1.31 -0.75 4.32 5.37 1xfqA19 LYS 110 HB2 0.21 0.10 -0.02 -0.04 1.87 2.12 1xfqA19 LYS 110 HB3 0.35 -0.02 -0.25 -0.04 1.79 1.82 1xfqA19 LYS 110 HG2 0.42 -0.06 -0.00 -0.04 1.46 1.78 1xfqA19 LYS 110 HG3 0.22 -0.02 -0.19 -0.04 1.46 1.43 1xfqA19 LYS 110 HD2 -0.04 0.07 -0.10 -0.04 1.69 1.58 1xfqA19 LYS 110 HD3 -0.16 0.01 -0.12 -0.04 1.68 1.37 1xfqA19 LYS 110 HE2 -0.18 -0.04 -0.06 -0.04 2.99 2.67 1xfqA19 LYS 110 HE3 -0.53 -0.04 -0.07 -0.04 2.99 2.31 1xfqA19 LYS 111 H 0.32 0.28 0.11 -0.55 8.42 8.56 1xfqA19 LYS 111 HA 0.39 0.09 0.80 -0.75 4.32 4.85 1xfqA19 LYS 111 HB2 0.45 -0.08 0.05 -0.04 1.87 2.25 1xfqA19 LYS 111 HB3 0.21 -0.06 0.10 -0.04 1.79 2.00 1xfqA19 LYS 111 HG2 0.07 0.08 -0.12 -0.04 1.46 1.45 1xfqA19 LYS 111 HG3 -0.07 0.07 0.14 -0.04 1.46 1.56 1xfqA19 LYS 111 HD2 0.21 -0.07 -0.07 -0.04 1.69 1.71 1xfqA19 LYS 111 HD3 0.12 -0.05 0.01 -0.04 1.68 1.72 1xfqA19 LYS 111 HE2 0.06 0.03 0.02 -0.04 2.99 3.05 1xfqA19 LYS 111 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1xfqA19 ALA 112 H 0.14 0.56 0.37 -0.55 8.40 8.92 1xfqA19 ALA 112 HA 0.49 0.03 0.34 -0.75 4.34 4.45 1xfqA19 ALA 112 HB3 0.22 -0.04 -0.04 -0.04 1.41 1.51 1xfqA19 LEU 113 H 0.22 0.13 0.16 -0.55 8.37 8.34 1xfqA19 LEU 113 HA 0.07 0.20 0.43 -0.75 4.35 4.29 1xfqA19 LEU 113 HB2 0.10 -0.06 0.07 -0.04 1.64 1.71 1xfqA19 LEU 113 HB3 0.06 0.04 0.08 -0.04 1.64 1.78 1xfqA19 LEU 113 HG 0.03 0.00 0.03 -0.04 1.64 1.66 1xfqA19 LEU 113 HD13 0.04 0.03 0.01 -0.04 0.93 0.96 1xfqA19 LEU 113 HD23 0.03 -0.00 0.04 -0.04 0.89 0.91 1xfqA19 SER 114 H 0.15 -0.06 -0.46 -0.55 8.46 7.53 1xfqA19 SER 114 HA 0.05 0.11 0.46 -0.75 4.49 4.35 1xfqA19 SER 114 HB2 0.02 -0.05 -0.14 -0.04 3.95 3.74 1xfqA19 SER 114 HB3 0.01 0.03 -0.03 -0.04 3.93 3.90 1xfqA19 GLY 115 H 0.02 0.40 -0.43 -0.55 8.43 7.87 1xfqA19 GLY 115 HA2 -0.00 0.11 0.25 -0.51 4.01 3.85 1xfqA19 GLY 115 HA3 -0.01 0.16 0.93 -0.51 4.01 4.58 1xfqA19 ASP 116 H -0.05 0.21 -0.05 -0.55 8.40 7.96 1xfqA19 ASP 116 HA -0.15 0.21 0.37 -0.75 4.63 4.31 1xfqA19 ASP 116 HB2 -0.04 -0.02 0.18 -0.04 2.71 2.79 1xfqA19 ASP 116 HB3 -0.04 -0.00 0.18 -0.04 2.70 2.80 1xfqA19 SER 117 H -0.31 0.70 -0.23 -0.55 8.46 8.07 1xfqA19 SER 117 HA -0.23 -0.21 1.01 -0.75 4.49 4.31 1xfqA19 SER 117 HB2 -0.16 0.20 -0.04 -0.04 3.95 3.91 1xfqA19 SER 117 HB3 -0.11 -0.02 -0.12 -0.04 3.93 3.65 1xfqA19 TYR 118 H 0.03 0.77 0.37 -0.55 8.29 8.91 1xfqA19 TYR 118 HA 0.23 0.15 1.01 -0.75 4.56 5.19 1xfqA19 TYR 118 HB2 0.28 -0.03 -0.04 -0.04 3.06 3.23 1xfqA19 TYR 118 HB3 0.21 0.09 -0.13 -0.04 2.98 3.11 1xfqA19 TYR 118 HD2 0.17 0.05 -0.10 -0.04 7.15 7.23 1xfqA19 TYR 118 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 1xfqA19 TRP 119 H 0.60 0.86 0.41 -0.55 7.97 9.30 1xfqA19 TRP 119 HA -0.03 -0.01 0.97 -0.75 4.62 4.80 1xfqA19 TRP 119 HB2 0.17 -0.02 0.18 -0.04 3.23 3.52 1xfqA19 TRP 119 HB3 -0.54 0.03 0.07 -0.04 3.23 2.75 1xfqA19 TRP 119 HD1 0.10 0.18 0.03 -0.04 7.22 7.48 1xfqA19 TRP 119 HE1 0.04 -0.14 0.01 -0.04 10.20 10.07 1xfqA19 TRP 119 HE3 -0.75 0.03 -0.23 -0.04 7.59 6.60 1xfqA19 TRP 119 HZ2 0.03 -0.00 -0.04 -0.04 7.44 7.39 1xfqA19 TRP 119 HZ3 -0.06 0.02 -0.17 -0.04 7.13 6.88 1xfqA19 TRP 119 HH2 0.03 0.02 -0.07 -0.04 7.19 7.13 1xfqA19 VAL 120 H -0.04 0.77 0.45 -0.55 8.24 8.87 1xfqA19 VAL 120 HA 0.20 0.13 0.85 -0.75 4.13 4.56 1xfqA19 VAL 120 HB 0.04 0.00 0.33 -0.04 2.12 2.45 1xfqA19 VAL 120 HG13 0.16 -0.02 -0.12 -0.04 0.97 0.96 1xfqA19 VAL 120 HG23 0.11 -0.01 -0.20 -0.04 0.95 0.81 1xfqA19 PHE 121 H 0.37 0.83 0.22 -0.55 8.34 9.21 1xfqA19 PHE 121 HA 0.18 0.27 1.07 -0.75 4.62 5.39 1xfqA19 PHE 121 HB2 0.16 -0.11 0.32 -0.04 3.15 3.49 1xfqA19 PHE 121 HB3 0.11 0.09 0.18 -0.04 3.06 3.40 1xfqA19 PHE 121 HD2 0.07 0.21 0.08 -0.04 7.28 7.60 1xfqA19 PHE 121 HE2 -0.16 -0.02 -0.05 -0.04 7.38 7.11 1xfqA19 PHE 121 HZ -0.99 -0.02 -0.05 -0.04 7.32 6.23 1xfqA19 VAL 122 H 0.21 0.13 0.13 -0.55 8.24 8.16 1xfqA19 VAL 122 HA 0.16 0.45 1.03 -0.75 4.13 5.01 1xfqA19 VAL 122 HB 0.21 -0.03 0.04 -0.04 2.12 2.30 1xfqA19 VAL 122 HG13 0.17 -0.02 -0.03 -0.04 0.97 1.05 1xfqA19 VAL 122 HG23 0.11 0.01 0.04 -0.04 0.95 1.07 1xfqA19 LYS 123 H 0.07 0.32 0.45 -0.55 8.42 8.71 1xfqA19 LYS 123 HA 0.12 0.33 0.60 -0.75 4.32 4.61 1xfqA19 LYS 123 HB2 0.09 -0.04 -0.01 -0.04 1.87 1.86 1xfqA19 LYS 123 HB3 0.08 0.03 0.01 -0.04 1.79 1.87 1xfqA19 LYS 123 HG2 0.18 0.01 0.21 -0.04 1.46 1.82 1xfqA19 LYS 123 HG3 0.17 0.06 -0.19 -0.04 1.46 1.46 1xfqA19 LYS 123 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.68 1xfqA19 LYS 123 HD3 0.07 -0.02 -0.08 -0.04 1.68 1.61 1xfqA19 LYS 123 HE2 0.06 0.01 -0.07 -0.04 2.99 2.95 1xfqA19 LYS 123 HE3 0.08 -0.01 -0.03 -0.04 2.99 3.00 1xfqA19 ARG 124 H 0.08 0.28 0.23 -0.55 8.46 8.50 1xfqA19 ARG 124 HA 0.03 0.35 0.97 -0.75 4.34 4.93 1xfqA19 ARG 124 HB2 0.04 0.01 0.06 -0.04 1.90 1.97 1xfqA19 ARG 124 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 1xfqA19 ARG 124 HG2 0.07 0.08 0.15 -0.04 1.67 1.93 1xfqA19 ARG 124 HG3 0.05 -0.03 0.03 -0.04 1.67 1.68 1xfqA19 ARG 124 HD2 0.05 -0.07 0.04 -0.04 3.22 3.19 1xfqA19 ARG 124 HD3 0.04 0.03 -0.01 -0.04 3.22 3.23 1xfqA19 VAL 125 H 0.02 0.74 0.20 -0.55 8.24 8.65 1xfqA19 VAL 125 HA 0.01 0.03 0.22 -0.75 4.13 3.64 1xfqA19 VAL 125 HB 0.03 0.31 0.45 -0.04 2.12 2.86 1xfqA19 VAL 125 HG13 0.01 -0.00 0.06 -0.04 0.97 0.99 1xfqA19 VAL 125 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76