============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 37 0.840 -2.810 17.343 -8.631 -99.200 -91.000 TYR 42 0.840 0.346 15.507 -32.416 -99.200 -91.000 TYR 44 0.840 -2.042 11.816 -38.419 -99.200 -91.000 PHE 50 1.000 -11.312 27.009 -38.642 -99.200 -91.000 TYR 57 0.840 -7.941 23.830 -37.144 -99.200 -91.000 PHE 59 1.000 -10.899 22.016 -30.698 -99.200 -91.000 TYR 96 0.840 -11.130 27.829 -30.922 -99.200 -91.000 PHE 99 1.000 -7.909 27.810 -21.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wkfA1 PRO 1 HA 0.01 -0.03 0.32 -0.51 4.44 4.22 2wkfA1 PRO 1 HB2 0.02 -0.03 -0.06 -0.04 2.28 2.17 2wkfA1 PRO 1 HB3 0.03 -0.16 0.14 -0.04 2.02 1.99 2wkfA1 PRO 1 HG2 0.05 -0.03 -0.11 -0.04 2.03 1.89 2wkfA1 PRO 1 HG3 0.05 -0.05 -0.06 -0.04 2.03 1.92 2wkfA1 PRO 1 HD2 0.12 -0.00 -0.14 -0.04 3.68 3.61 2wkfA1 PRO 1 HD3 0.04 -0.06 -0.00 -0.04 3.65 3.59 2wkfA1 CYS 2 H -0.01 0.74 0.38 -0.55 8.50 9.07 2wkfA1 CYS 2 HA -0.01 0.00 1.17 -0.75 4.58 4.99 2wkfA1 CYS 2 HB2 -0.02 -0.11 0.09 -0.04 2.97 2.88 2wkfA1 CYS 2 HB3 -0.02 0.00 -0.03 -0.04 2.97 2.88 2wkfA1 CYS 3 H -0.03 0.66 0.28 -0.55 8.50 8.86 2wkfA1 CYS 3 HA -0.12 0.31 1.06 -0.75 4.58 5.07 2wkfA1 CYS 3 HB2 -0.07 -0.01 -0.09 -0.04 2.97 2.77 2wkfA1 CYS 3 HB3 -0.04 -0.01 0.16 -0.04 2.97 3.04 2wkfA1 GLU 4 H -0.15 0.74 0.31 -0.55 8.60 8.94 2wkfA1 GLU 4 HA -0.06 0.13 0.94 -0.75 4.29 4.55 2wkfA1 GLU 4 HB2 -0.12 -0.05 0.18 -0.04 2.09 2.05 2wkfA1 GLU 4 HB3 -0.06 0.02 -0.03 -0.04 1.99 1.88 2wkfA1 GLU 4 HG2 -0.03 0.02 -0.13 -0.04 2.34 2.16 2wkfA1 GLU 4 HG3 -0.05 -0.05 -0.25 -0.04 2.34 1.94 2wkfA1 VAL 5 H -0.08 0.78 0.31 -0.55 8.24 8.70 2wkfA1 VAL 5 HA -0.22 0.16 0.94 -0.75 4.13 4.26 2wkfA1 VAL 5 HB -0.18 -0.04 0.27 -0.04 2.12 2.13 2wkfA1 VAL 5 HG13 -0.28 -0.01 -0.17 -0.04 0.97 0.48 2wkfA1 VAL 5 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.75 2wkfA1 ILE 6 H -0.16 0.86 0.29 -0.55 8.25 8.69 2wkfA1 ILE 6 HA -0.08 0.25 1.05 -0.75 4.18 4.64 2wkfA1 ILE 6 HB 0.19 -0.01 0.24 -0.04 1.89 2.27 2wkfA1 ILE 6 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 2wkfA1 ILE 6 HG13 -0.04 -0.06 -0.36 -0.04 1.21 0.70 2wkfA1 ILE 6 HG23 0.08 -0.00 -0.03 -0.04 0.93 0.94 2wkfA1 ILE 6 HD13 0.19 -0.01 -0.06 -0.04 0.88 0.96 2wkfA1 THR 7 H -0.12 0.55 0.28 -0.55 8.28 8.43 2wkfA1 THR 7 HA 0.00 0.31 1.11 -0.75 4.39 5.05 2wkfA1 THR 7 HB -0.21 -0.03 -0.16 -0.04 4.32 3.88 2wkfA1 THR 7 HG23 -0.50 0.01 -0.15 -0.04 1.22 0.54 2wkfA1 ASN 8 H 0.11 0.40 0.23 -0.55 8.53 8.72 2wkfA1 ASN 8 HA 0.07 0.03 0.68 -0.75 4.76 4.79 2wkfA1 ASN 8 HB2 0.09 0.05 0.15 -0.04 2.88 3.13 2wkfA1 ASN 8 HB3 0.04 0.09 0.04 -0.04 2.79 2.92 2wkfA1 ASN 8 HD21 0.14 0.19 -0.27 -0.04 7.03 7.06 2wkfA1 ASN 8 HD22 0.08 0.39 0.01 -0.04 7.74 8.17 2wkfA1 VAL 9 H 0.14 0.05 -0.20 -0.55 8.24 7.68 2wkfA1 VAL 9 HA 0.15 0.12 0.66 -0.75 4.13 4.30 2wkfA1 VAL 9 HB 0.16 -0.07 0.01 -0.04 2.12 2.18 2wkfA1 VAL 9 HG13 0.10 0.03 -0.15 -0.04 0.97 0.90 2wkfA1 VAL 9 HG23 0.08 -0.02 -0.10 -0.04 0.95 0.87 2wkfA1 ASN 10 H 0.10 0.21 0.12 -0.55 8.53 8.41 2wkfA1 ASN 10 HA -0.64 0.01 0.46 -0.75 4.76 3.84 2wkfA1 ASN 10 HB2 -0.03 0.05 0.13 -0.04 2.88 2.98 2wkfA1 ASN 10 HB3 -0.08 -0.00 0.15 -0.04 2.79 2.82 2wkfA1 ASN 10 HD21 -0.09 -0.03 -0.03 -0.04 7.03 6.83 2wkfA1 ASN 10 HD22 -0.05 0.01 -0.00 -0.04 7.74 7.66 2wkfA1 LEU 11 H -0.20 0.21 0.18 -0.55 8.37 8.02 2wkfA1 LEU 11 HA -0.10 0.25 0.92 -0.75 4.35 4.67 2wkfA1 LEU 11 HB2 -0.03 0.06 -0.23 -0.04 1.64 1.40 2wkfA1 LEU 11 HB3 -0.43 -0.08 0.01 -0.04 1.64 1.11 2wkfA1 LEU 11 HG -0.16 -0.08 -0.03 -0.04 1.64 1.33 2wkfA1 LEU 11 HD13 -0.04 0.03 0.04 -0.04 0.93 0.92 2wkfA1 LEU 11 HD23 -0.16 -0.01 -0.21 -0.04 0.89 0.48 2wkfA1 PRO 12 HA -0.11 0.11 0.56 -0.51 4.44 4.50 2wkfA1 PRO 12 HB2 -0.08 -0.15 0.04 -0.04 2.28 2.06 2wkfA1 PRO 12 HB3 -0.06 0.04 0.14 -0.04 2.02 2.10 2wkfA1 PRO 12 HG2 -0.05 0.08 0.09 -0.04 2.03 2.10 2wkfA1 PRO 12 HG3 -0.07 0.09 0.06 -0.04 2.03 2.08 2wkfA1 PRO 12 HD2 -0.08 0.08 0.22 -0.04 3.68 3.85 2wkfA1 PRO 12 HD3 -0.08 0.28 0.17 -0.04 3.65 3.99 2wkfA1 ASP 13 H -0.08 0.18 0.20 -0.55 8.40 8.15 2wkfA1 ASP 13 HA -0.12 0.11 0.41 -0.75 4.63 4.27 2wkfA1 ASP 13 HB2 -0.05 -0.04 0.17 -0.04 2.71 2.74 2wkfA1 ASP 13 HB3 -0.05 0.05 -0.01 -0.04 2.70 2.65 2wkfA1 ASP 14 H -0.06 0.12 -0.06 -0.55 8.40 7.85 2wkfA1 ASP 14 HA -0.05 0.09 0.57 -0.75 4.63 4.49 2wkfA1 ASP 14 HB2 -0.05 -0.02 0.06 -0.04 2.71 2.66 2wkfA1 ASP 14 HB3 -0.04 0.06 -0.02 -0.04 2.70 2.65 2wkfA1 ASN 15 H -0.09 0.11 -0.28 -0.55 8.53 7.73 2wkfA1 ASN 15 HA -0.06 0.06 0.43 -0.75 4.76 4.43 2wkfA1 ASN 15 HB2 -0.12 0.09 0.07 -0.04 2.88 2.88 2wkfA1 ASN 15 HB3 -0.07 0.08 0.05 -0.04 2.79 2.81 2wkfA1 ASN 15 HD21 -0.04 -0.00 0.01 -0.04 7.03 6.96 2wkfA1 ASN 15 HD22 -0.04 0.05 0.03 -0.04 7.74 7.75 2wkfA1 VAL 16 H -0.21 0.60 -0.11 -0.55 8.24 7.98 2wkfA1 VAL 16 HA -0.35 0.03 0.42 -0.75 4.13 3.49 2wkfA1 VAL 16 HB -0.22 0.05 0.14 -0.04 2.12 2.04 2wkfA1 VAL 16 HG13 -0.26 -0.01 -0.12 -0.04 0.97 0.53 2wkfA1 VAL 16 HG23 -0.71 0.07 -0.13 -0.04 0.95 0.15 2wkfA1 GLN 17 H -0.10 0.69 -0.05 -0.55 8.47 8.48 2wkfA1 GLN 17 HA -0.04 -0.00 0.41 -0.75 4.36 3.97 2wkfA1 GLN 17 HB2 -0.05 0.06 0.19 -0.04 2.15 2.32 2wkfA1 GLN 17 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 2wkfA1 GLN 17 HG2 -0.05 0.10 0.09 -0.04 2.40 2.49 2wkfA1 GLN 17 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.30 2wkfA1 GLN 17 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 2wkfA1 GLN 17 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2wkfA1 SER 18 H -0.05 0.57 -0.14 -0.55 8.46 8.29 2wkfA1 SER 18 HA -0.02 0.01 0.44 -0.75 4.49 4.16 2wkfA1 SER 18 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.89 2wkfA1 SER 18 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.94 2wkfA1 THR 19 H -0.04 0.63 -0.07 -0.55 8.28 8.25 2wkfA1 THR 19 HA -0.01 -0.00 0.42 -0.75 4.39 4.05 2wkfA1 THR 19 HB -0.02 0.08 0.14 -0.04 4.32 4.48 2wkfA1 THR 19 HG23 0.05 -0.02 -0.15 -0.04 1.22 1.06 2wkfA1 LEU 20 H -0.01 0.70 -0.11 -0.55 8.37 8.41 2wkfA1 LEU 20 HA 0.02 -0.01 0.36 -0.75 4.35 3.97 2wkfA1 LEU 20 HB2 0.00 0.11 0.09 -0.04 1.64 1.80 2wkfA1 LEU 20 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.51 2wkfA1 LEU 20 HG 0.07 0.13 -0.01 -0.04 1.64 1.79 2wkfA1 LEU 20 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 2wkfA1 LEU 20 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 2wkfA1 SER 21 H -0.01 0.60 -0.19 -0.55 8.46 8.31 2wkfA1 SER 21 HA -0.01 -0.02 0.46 -0.75 4.49 4.17 2wkfA1 SER 21 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2wkfA1 SER 21 HB3 -0.01 0.16 0.22 -0.04 3.93 4.25 2wkfA1 GLN 22 H -0.01 0.63 -0.08 -0.55 8.47 8.46 2wkfA1 GLN 22 HA -0.01 -0.02 0.41 -0.75 4.36 4.00 2wkfA1 GLN 22 HB2 -0.00 0.11 0.09 -0.04 2.15 2.31 2wkfA1 GLN 22 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 2wkfA1 GLN 22 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.30 2wkfA1 GLN 22 HG3 -0.01 0.29 0.08 -0.04 2.39 2.71 2wkfA1 GLN 22 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.91 2wkfA1 GLN 22 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 2wkfA1 ILE 23 H -0.00 0.60 -0.19 -0.55 8.25 8.11 2wkfA1 ILE 23 HA -0.01 0.00 0.51 -0.75 4.18 3.93 2wkfA1 ILE 23 HB -0.00 0.13 0.13 -0.04 1.89 2.11 2wkfA1 ILE 23 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.35 2wkfA1 ILE 23 HG13 -0.00 0.14 -0.01 -0.04 1.21 1.30 2wkfA1 ILE 23 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.63 2wkfA1 ILE 23 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 2wkfA1 GLU 24 H -0.00 0.75 -0.01 -0.55 8.60 8.79 2wkfA1 GLU 24 HA 0.00 0.03 0.53 -0.75 4.29 4.10 2wkfA1 GLU 24 HB2 -0.00 0.09 0.12 -0.04 2.09 2.25 2wkfA1 GLU 24 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 2wkfA1 GLU 24 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.18 2wkfA1 GLU 24 HG3 -0.00 0.19 0.02 -0.04 2.34 2.51 2wkfA1 ASN 25 H -0.00 0.61 -0.22 -0.55 8.53 8.37 2wkfA1 ASN 25 HA -0.00 0.00 0.36 -0.75 4.76 4.36 2wkfA1 ASN 25 HB2 -0.00 0.00 0.17 -0.04 2.88 3.01 2wkfA1 ASN 25 HB3 -0.00 0.00 0.07 -0.04 2.79 2.82 2wkfA1 ASN 25 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 2wkfA1 ASN 25 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.64 2wkfA1 ALA 26 H -0.00 0.50 -0.24 -0.55 8.40 8.11 2wkfA1 ALA 26 HA 0.00 0.02 0.41 -0.75 4.34 4.03 2wkfA1 ALA 26 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2wkfA1 ILE 27 H 0.01 0.62 -0.10 -0.55 8.25 8.23 2wkfA1 ILE 27 HA 0.03 -0.05 0.39 -0.75 4.18 3.79 2wkfA1 ILE 27 HB 0.01 0.12 0.14 -0.04 1.89 2.13 2wkfA1 ILE 27 HG12 0.02 -0.08 -0.05 -0.04 1.49 1.34 2wkfA1 ILE 27 HG13 0.00 0.03 0.02 -0.04 1.21 1.22 2wkfA1 ILE 27 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.73 2wkfA1 ILE 27 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 2wkfA1 SER 28 H 0.01 0.65 -0.15 -0.55 8.46 8.42 2wkfA1 SER 28 HA 0.02 0.14 0.30 -0.75 4.49 4.20 2wkfA1 SER 28 HB2 0.00 0.00 0.06 -0.04 3.95 3.98 2wkfA1 SER 28 HB3 0.00 0.05 0.13 -0.04 3.93 4.07 2wkfA1 ASP 29 H 0.01 0.50 -0.28 -0.55 8.40 8.08 2wkfA1 ASP 29 HA 0.00 -0.02 0.28 -0.75 4.63 4.14 2wkfA1 ASP 29 HB2 0.00 0.03 0.13 -0.04 2.71 2.83 2wkfA1 ASP 29 HB3 0.01 -0.01 0.24 -0.04 2.70 2.89 2wkfA1 VAL 30 H 0.01 0.86 0.12 -0.55 8.24 8.68 2wkfA1 VAL 30 HA 0.01 -0.03 0.26 -0.75 4.13 3.62 2wkfA1 VAL 30 HB 0.02 0.05 0.10 -0.04 2.12 2.25 2wkfA1 VAL 30 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 2wkfA1 VAL 30 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 2wkfA1 MET 31 H 0.02 0.82 -0.08 -0.55 8.47 8.68 2wkfA1 MET 31 HA 0.01 0.01 0.60 -0.75 4.52 4.39 2wkfA1 MET 31 HB2 0.04 0.21 -0.03 -0.04 2.15 2.33 2wkfA1 MET 31 HB3 0.03 -0.07 0.02 -0.04 2.03 1.97 2wkfA1 MET 31 HG2 0.03 -0.11 -0.08 -0.04 2.63 2.43 2wkfA1 MET 31 HG3 0.05 0.00 -0.02 -0.04 2.56 2.54 2wkfA1 MET 31 HE3 0.13 -0.03 -0.10 -0.04 2.10 2.06 2wkfA1 GLY 32 H 0.02 0.52 -0.27 -0.55 8.43 8.16 2wkfA1 GLY 32 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 2wkfA1 GLY 32 HA3 0.02 -0.04 0.38 -0.51 4.01 3.86 2wkfA1 LYS 33 H 0.04 0.36 0.04 -0.55 8.42 8.31 2wkfA1 LYS 33 HA 0.13 0.19 0.86 -0.75 4.32 4.75 2wkfA1 LYS 33 HB2 0.08 -0.06 -0.23 -0.04 1.87 1.61 2wkfA1 LYS 33 HB3 0.14 0.04 -0.19 -0.04 1.79 1.74 2wkfA1 LYS 33 HG2 0.23 0.00 -0.06 -0.04 1.46 1.59 2wkfA1 LYS 33 HG3 0.17 0.08 -0.03 -0.04 1.46 1.64 2wkfA1 LYS 33 HD2 0.05 0.01 -0.23 -0.04 1.69 1.48 2wkfA1 LYS 33 HD3 0.05 -0.07 -0.08 -0.04 1.68 1.53 2wkfA1 LYS 33 HE2 0.04 0.15 -0.07 -0.04 2.99 3.07 2wkfA1 LYS 33 HE3 0.01 -0.13 -0.04 -0.04 2.99 2.79 2wkfA1 PRO 34 HA -0.07 0.05 0.50 -0.51 4.44 4.41 2wkfA1 PRO 34 HB2 -0.32 -0.11 -0.00 -0.04 2.28 1.80 2wkfA1 PRO 34 HB3 -0.15 0.07 0.11 -0.04 2.02 2.00 2wkfA1 PRO 34 HG2 -1.10 0.00 0.03 -0.04 2.03 0.93 2wkfA1 PRO 34 HG3 -0.29 0.08 0.06 -0.04 2.03 1.83 2wkfA1 PRO 34 HD2 0.24 0.14 0.24 -0.04 3.68 4.26 2wkfA1 PRO 34 HD3 0.03 0.19 0.12 -0.04 3.65 3.95 2wkfA1 LEU 35 H -0.07 0.14 0.17 -0.55 8.37 8.06 2wkfA1 LEU 35 HA -0.02 0.14 0.36 -0.75 4.35 4.08 2wkfA1 LEU 35 HB2 -0.04 -0.01 0.16 -0.04 1.64 1.71 2wkfA1 LEU 35 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 2wkfA1 LEU 35 HG -0.01 0.04 0.04 -0.04 1.64 1.66 2wkfA1 LEU 35 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 2wkfA1 LEU 35 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 2wkfA1 GLY 36 H -0.15 0.01 -0.20 -0.55 8.43 7.55 2wkfA1 GLY 36 HA2 -0.06 0.07 0.39 -0.51 4.01 3.90 2wkfA1 GLY 36 HA3 -0.18 -0.00 0.24 -0.51 4.01 3.56 2wkfA1 TYR 37 H -0.10 0.44 -0.56 -0.55 8.29 7.52 2wkfA1 TYR 37 HA -0.00 0.19 1.01 -0.75 4.56 5.00 2wkfA1 TYR 37 HB2 0.00 0.08 -0.03 -0.04 3.06 3.07 2wkfA1 TYR 37 HB3 0.00 -0.02 0.17 -0.04 2.98 3.09 2wkfA1 TYR 37 HD2 0.00 0.06 -0.05 -0.04 7.15 7.12 2wkfA1 TYR 37 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 2wkfA1 ILE 38 H 0.04 0.49 -0.14 -0.55 8.25 8.10 2wkfA1 ILE 38 HA 0.06 0.48 1.00 -0.75 4.18 4.97 2wkfA1 ILE 38 HB 0.02 0.00 0.13 -0.04 1.89 2.00 2wkfA1 ILE 38 HG12 0.06 0.01 -0.18 -0.04 1.49 1.34 2wkfA1 ILE 38 HG13 0.07 -0.00 -0.21 -0.04 1.21 1.03 2wkfA1 ILE 38 HG23 0.01 -0.04 -0.28 -0.04 0.93 0.59 2wkfA1 ILE 38 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.73 2wkfA1 MET 39 H 0.02 0.75 0.47 -0.55 8.47 9.17 2wkfA1 MET 39 HA 0.01 0.11 0.84 -0.75 4.52 4.73 2wkfA1 MET 39 HB2 0.02 0.06 0.02 -0.04 2.15 2.21 2wkfA1 MET 39 HB3 0.01 -0.14 0.15 -0.04 2.03 2.00 2wkfA1 MET 39 HG2 0.01 0.05 -0.03 -0.04 2.63 2.61 2wkfA1 MET 39 HG3 0.01 0.02 0.05 -0.04 2.56 2.60 2wkfA1 MET 39 HE3 0.01 0.00 -0.06 -0.04 2.10 2.02 2wkfA1 SER 40 H 0.01 0.25 0.24 -0.55 8.46 8.41 2wkfA1 SER 40 HA -0.01 0.25 0.67 -0.75 4.49 4.65 2wkfA1 SER 40 HB2 -0.00 -0.00 0.19 -0.04 3.95 4.10 2wkfA1 SER 40 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.86 2wkfA1 ASN 41 H 0.00 0.51 0.39 -0.55 8.53 8.89 2wkfA1 ASN 41 HA 0.05 0.11 0.66 -0.75 4.76 4.82 2wkfA1 ASN 41 HB2 0.02 0.08 -0.19 -0.04 2.88 2.75 2wkfA1 ASN 41 HB3 0.01 -0.07 -0.04 -0.04 2.79 2.65 2wkfA1 ASN 41 HD21 0.05 0.02 -0.16 -0.04 7.03 6.91 2wkfA1 ASN 41 HD22 0.02 -0.04 -0.16 -0.04 7.74 7.52 2wkfA1 TYR 42 H 0.15 0.29 0.15 -0.55 8.29 8.33 2wkfA1 TYR 42 HA -0.00 0.18 0.89 -0.75 4.56 4.88 2wkfA1 TYR 42 HB2 -0.01 0.00 -0.03 -0.04 3.06 2.99 2wkfA1 TYR 42 HB3 0.01 -0.03 0.18 -0.04 2.98 3.11 2wkfA1 TYR 42 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.96 2wkfA1 TYR 42 HE2 0.02 0.04 -0.06 -0.04 6.85 6.81 2wkfA1 ASP 43 H -0.12 0.89 0.31 -0.55 8.40 8.94 2wkfA1 ASP 43 HA 0.10 0.12 0.89 -0.75 4.63 4.99 2wkfA1 ASP 43 HB2 0.02 -0.03 -0.03 -0.04 2.71 2.63 2wkfA1 ASP 43 HB3 -0.01 -0.01 0.22 -0.04 2.70 2.85 2wkfA1 TYR 44 H 0.26 0.19 0.13 -0.55 8.29 8.32 2wkfA1 TYR 44 HA 0.03 0.24 0.55 -0.75 4.56 4.63 2wkfA1 TYR 44 HB2 0.24 0.03 0.05 -0.04 3.06 3.34 2wkfA1 TYR 44 HB3 0.11 -0.02 0.19 -0.04 2.98 3.21 2wkfA1 TYR 44 HD2 0.09 0.06 -0.13 -0.04 7.15 7.13 2wkfA1 TYR 44 HE2 0.06 0.10 -0.26 -0.04 6.85 6.70 2wkfA1 GLN 45 H -0.13 0.76 0.29 -0.55 8.47 8.85 2wkfA1 GLN 45 HA -0.23 0.12 0.83 -0.75 4.36 4.33 2wkfA1 GLN 45 HB2 -0.03 0.03 0.04 -0.04 2.15 2.15 2wkfA1 GLN 45 HB3 -0.06 -0.06 0.01 -0.04 2.02 1.87 2wkfA1 GLN 45 HG2 -0.03 0.04 -0.43 -0.04 2.40 1.94 2wkfA1 GLN 45 HG3 -0.00 -0.01 -0.09 -0.04 2.39 2.25 2wkfA1 GLN 45 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.85 2wkfA1 GLN 45 HE22 -0.01 -0.04 -0.23 -0.04 7.69 7.37 2wkfA1 LYS 46 H -0.50 0.21 0.05 -0.55 8.42 7.63 2wkfA1 LYS 46 HA -0.20 0.12 0.15 -0.75 4.32 3.63 2wkfA1 LYS 46 HB2 -0.01 0.06 0.08 -0.04 1.87 1.95 2wkfA1 LYS 46 HB3 -0.35 -0.00 0.07 -0.04 1.79 1.47 2wkfA1 LYS 46 HG2 -0.19 -0.05 0.09 -0.04 1.46 1.27 2wkfA1 LYS 46 HG3 -0.08 0.04 -0.08 -0.04 1.46 1.29 2wkfA1 LYS 46 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2wkfA1 LYS 46 HD3 0.02 0.00 0.01 -0.04 1.68 1.68 2wkfA1 LYS 46 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2wkfA1 LYS 46 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2wkfA1 ASN 47 H -0.10 -0.02 -0.38 -0.55 8.53 7.48 2wkfA1 ASN 47 HA -0.02 0.22 0.73 -0.75 4.76 4.93 2wkfA1 ASN 47 HB2 -0.04 -0.05 -0.01 -0.04 2.88 2.74 2wkfA1 ASN 47 HB3 -0.03 0.00 0.09 -0.04 2.79 2.81 2wkfA1 ASN 47 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 2wkfA1 ASN 47 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 2wkfA1 LEU 48 H -0.03 0.61 -0.19 -0.55 8.37 8.21 2wkfA1 LEU 48 HA 0.00 -0.05 0.38 -0.75 4.35 3.93 2wkfA1 LEU 48 HB2 0.03 -0.04 0.03 -0.04 1.64 1.62 2wkfA1 LEU 48 HB3 0.07 0.00 0.01 -0.04 1.64 1.68 2wkfA1 LEU 48 HG 0.19 0.04 -0.34 -0.04 1.64 1.50 2wkfA1 LEU 48 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.91 2wkfA1 LEU 48 HD23 0.20 -0.05 -0.21 -0.04 0.89 0.79 2wkfA1 ARG 49 H -0.02 0.10 0.18 -0.55 8.46 8.17 2wkfA1 ARG 49 HA -0.03 0.36 0.90 -0.75 4.34 4.82 2wkfA1 ARG 49 HB2 -0.06 -0.07 -0.04 -0.04 1.90 1.68 2wkfA1 ARG 49 HB3 -0.08 -0.14 -0.23 -0.04 1.80 1.31 2wkfA1 ARG 49 HG2 -0.03 -0.06 -0.37 -0.04 1.67 1.17 2wkfA1 ARG 49 HG3 -0.02 0.22 -0.42 -0.04 1.67 1.40 2wkfA1 ARG 49 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.06 2wkfA1 ARG 49 HD3 -0.04 -0.01 -0.07 -0.04 3.22 3.06 2wkfA1 PHE 50 H -0.10 0.72 0.28 -0.55 8.34 8.68 2wkfA1 PHE 50 HA -0.32 0.09 0.58 -0.75 4.62 4.22 2wkfA1 PHE 50 HB2 -1.54 0.05 -0.08 -0.04 3.15 1.53 2wkfA1 PHE 50 HB3 -0.79 0.07 0.03 -0.04 3.06 2.33 2wkfA1 PHE 50 HD2 -0.21 0.04 -0.03 -0.04 7.28 7.03 2wkfA1 PHE 50 HE2 -0.08 0.01 -0.01 -0.04 7.38 7.26 2wkfA1 PHE 50 HZ -0.09 -0.00 -0.00 -0.04 7.32 7.19 2wkfA1 GLY 51 H -1.06 0.16 0.11 -0.55 8.43 7.10 2wkfA1 GLY 51 HA2 -0.53 0.03 0.32 -0.51 4.01 3.31 2wkfA1 GLY 51 HA3 -0.41 0.12 0.49 -0.51 4.01 3.70 2wkfA1 GLY 52 H -0.23 0.04 -0.27 -0.55 8.43 7.42 2wkfA1 GLY 52 HA2 -0.11 -0.01 0.20 -0.51 4.01 3.58 2wkfA1 GLY 52 HA3 -0.11 0.12 0.57 -0.51 4.01 4.08 2wkfA1 SER 53 H -0.11 0.19 -0.35 -0.55 8.46 7.65 2wkfA1 SER 53 HA -0.03 0.14 0.93 -0.75 4.49 4.77 2wkfA1 SER 53 HB2 -0.02 0.07 -0.18 -0.04 3.95 3.77 2wkfA1 SER 53 HB3 -0.03 0.17 -0.03 -0.04 3.93 3.99 2wkfA1 ASN 54 H -0.00 0.15 0.13 -0.55 8.53 8.26 2wkfA1 ASN 54 HA 0.01 0.30 0.67 -0.75 4.76 5.00 2wkfA1 ASN 54 HB2 -0.00 -0.05 0.03 -0.04 2.88 2.81 2wkfA1 ASN 54 HB3 0.01 -0.06 0.09 -0.04 2.79 2.80 2wkfA1 ASN 54 HD21 0.02 0.30 0.14 -0.04 7.03 7.44 2wkfA1 ASN 54 HD22 0.02 0.43 -0.04 -0.04 7.74 8.11 2wkfA1 GLU 55 H 0.04 -0.02 -0.43 -0.55 8.60 7.64 2wkfA1 GLU 55 HA 0.06 0.07 0.50 -0.75 4.29 4.17 2wkfA1 GLU 55 HB2 0.07 0.03 -0.02 -0.04 2.09 2.12 2wkfA1 GLU 55 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 2wkfA1 GLU 55 HG2 0.03 -0.09 -0.02 -0.04 2.34 2.22 2wkfA1 GLU 55 HG3 0.04 0.01 0.01 -0.04 2.34 2.35 2wkfA1 ALA 56 H 0.08 0.05 0.13 -0.55 8.40 8.12 2wkfA1 ALA 56 HA 0.12 0.01 0.09 -0.75 4.34 3.81 2wkfA1 ALA 56 HB3 0.08 -0.00 0.03 -0.04 1.41 1.48 2wkfA1 TYR 57 H 0.15 0.08 0.17 -0.55 8.29 8.13 2wkfA1 TYR 57 HA 0.03 0.26 0.84 -0.75 4.56 4.94 2wkfA1 TYR 57 HB2 0.09 0.20 -0.22 -0.04 3.06 3.08 2wkfA1 TYR 57 HB3 0.06 -0.05 -0.10 -0.04 2.98 2.85 2wkfA1 TYR 57 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.96 2wkfA1 TYR 57 HE2 -0.34 -0.03 -0.18 -0.04 6.85 6.26 2wkfA1 CYS 58 H -0.66 0.82 0.37 -0.55 8.50 8.49 2wkfA1 CYS 58 HA -0.21 0.21 1.02 -0.75 4.58 4.84 2wkfA1 CYS 58 HB2 -0.23 -0.01 0.10 -0.04 2.97 2.79 2wkfA1 CYS 58 HB3 -0.20 -0.02 -0.07 -0.04 2.97 2.64 2wkfA1 PHE 59 H -0.05 0.86 0.35 -0.55 8.34 8.95 2wkfA1 PHE 59 HA -0.20 0.18 1.03 -0.75 4.62 4.88 2wkfA1 PHE 59 HB2 0.16 0.01 0.04 -0.04 3.15 3.32 2wkfA1 PHE 59 HB3 0.01 0.00 0.22 -0.04 3.06 3.25 2wkfA1 PHE 59 HD2 0.09 0.01 0.00 -0.04 7.28 7.34 2wkfA1 PHE 59 HE2 0.08 -0.03 -0.12 -0.04 7.38 7.27 2wkfA1 PHE 59 HZ 0.04 -0.03 -0.10 -0.04 7.32 7.19 2wkfA1 VAL 60 H -0.54 0.86 0.42 -0.55 8.24 8.43 2wkfA1 VAL 60 HA -0.44 0.27 1.15 -0.75 4.13 4.36 2wkfA1 VAL 60 HB -0.38 -0.05 0.20 -0.04 2.12 1.84 2wkfA1 VAL 60 HG13 -0.29 -0.01 -0.18 -0.04 0.97 0.46 2wkfA1 VAL 60 HG23 -0.23 -0.00 -0.21 -0.04 0.95 0.47 2wkfA1 ARG 61 H -0.44 0.72 0.38 -0.55 8.46 8.57 2wkfA1 ARG 61 HA -0.50 0.26 1.18 -0.75 4.34 4.53 2wkfA1 ARG 61 HB2 -0.46 -0.00 -0.05 -0.04 1.90 1.35 2wkfA1 ARG 61 HB3 -0.21 -0.06 0.14 -0.04 1.80 1.63 2wkfA1 ARG 61 HG2 -0.13 0.02 -0.25 -0.04 1.67 1.26 2wkfA1 ARG 61 HG3 -0.10 0.01 -0.08 -0.04 1.67 1.46 2wkfA1 ARG 61 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 2wkfA1 ARG 61 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.03 2wkfA1 ILE 62 H -0.43 0.83 0.38 -0.55 8.25 8.48 2wkfA1 ILE 62 HA -0.18 0.37 1.20 -0.75 4.18 4.81 2wkfA1 ILE 62 HB -0.89 -0.00 0.15 -0.04 1.89 1.10 2wkfA1 ILE 62 HG12 -0.19 0.03 -0.05 -0.04 1.49 1.23 2wkfA1 ILE 62 HG13 -0.36 -0.07 -0.46 -0.04 1.21 0.27 2wkfA1 ILE 62 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 2wkfA1 ILE 62 HD13 -0.37 -0.01 -0.14 -0.04 0.88 0.32 2wkfA1 THR 63 H -0.06 0.74 0.36 -0.55 8.28 8.76 2wkfA1 THR 63 HA 0.01 0.28 1.07 -0.75 4.39 5.00 2wkfA1 THR 63 HB -0.02 -0.06 0.15 -0.04 4.32 4.36 2wkfA1 THR 63 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 2wkfA1 SER 64 H 0.05 0.51 0.37 -0.55 8.46 8.84 2wkfA1 SER 64 HA 0.01 0.18 0.80 -0.75 4.49 4.73 2wkfA1 SER 64 HB2 0.02 -0.02 0.15 -0.04 3.95 4.07 2wkfA1 SER 64 HB3 0.05 0.07 -0.03 -0.04 3.93 3.99 2wkfA1 ILE 65 H -0.01 0.20 0.05 -0.55 8.25 7.94 2wkfA1 ILE 65 HA -0.00 0.16 0.74 -0.75 4.18 4.32 2wkfA1 ILE 65 HB -0.02 0.02 0.20 -0.04 1.89 2.04 2wkfA1 ILE 65 HG12 -0.05 0.03 0.01 -0.04 1.49 1.45 2wkfA1 ILE 65 HG13 -0.05 -0.05 0.12 -0.04 1.21 1.19 2wkfA1 ILE 65 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 2wkfA1 ILE 65 HD13 -0.07 0.01 0.10 -0.04 0.88 0.88 2wkfA1 GLY 66 H -0.01 0.07 0.07 -0.55 8.43 8.01 2wkfA1 GLY 66 HA2 0.01 0.00 0.20 -0.51 4.01 3.71 2wkfA1 GLY 66 HA3 0.01 0.18 -0.51 -0.51 4.01 3.17 2wkfA1 GLY 67 H 0.01 0.15 0.02 -0.55 8.43 8.06 2wkfA1 GLY 67 HA2 -0.02 0.01 0.23 -0.51 4.01 3.72 2wkfA1 GLY 67 HA3 -0.00 0.12 0.32 -0.51 4.01 3.94 2wkfA1 ILE 68 H -0.03 -0.11 -0.44 -0.55 8.25 7.12 2wkfA1 ILE 68 HA -0.03 0.28 0.79 -0.75 4.18 4.47 2wkfA1 ILE 68 HB -0.02 0.11 -0.01 -0.04 1.89 1.93 2wkfA1 ILE 68 HG12 -0.03 -0.01 -0.81 -0.04 1.49 0.60 2wkfA1 ILE 68 HG13 -0.02 0.04 -0.05 -0.04 1.21 1.13 2wkfA1 ILE 68 HG23 -0.02 -0.04 -0.02 -0.04 0.93 0.81 2wkfA1 ILE 68 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 2wkfA1 ASN 69 H -0.07 0.07 0.04 -0.55 8.53 8.02 2wkfA1 ASN 69 HA -0.06 0.33 1.26 -0.75 4.76 5.53 2wkfA1 ASN 69 HB2 -0.04 0.10 -0.04 -0.04 2.88 2.86 2wkfA1 ASN 69 HB3 -0.06 -0.14 0.09 -0.04 2.79 2.64 2wkfA1 ASN 69 HD21 -0.02 0.05 0.02 -0.04 7.03 7.03 2wkfA1 ASN 69 HD22 -0.02 0.07 -0.03 -0.04 7.74 7.72 2wkfA1 ARG 70 H -0.07 0.30 0.14 -0.55 8.46 8.28 2wkfA1 ARG 70 HA -0.14 0.12 0.53 -0.75 4.34 4.09 2wkfA1 SER 71 H -0.05 0.13 -0.01 -0.55 8.46 7.99 2wkfA1 SER 71 HA -0.04 0.15 0.48 -0.75 4.49 4.33 2wkfA1 SER 71 HB2 -0.02 0.08 0.04 -0.04 3.95 4.01 2wkfA1 SER 71 HB3 -0.03 0.05 0.08 -0.04 3.93 3.98 2wkfA1 ASN 72 H -0.06 0.02 -0.21 -0.55 8.53 7.73 2wkfA1 ASN 72 HA -0.03 0.16 0.59 -0.75 4.76 4.73 2wkfA1 ASN 72 HB2 -0.07 -0.07 0.07 -0.04 2.88 2.77 2wkfA1 ASN 72 HB3 -0.04 0.09 -0.06 -0.04 2.79 2.74 2wkfA1 ASN 72 HD21 -0.02 0.06 0.02 -0.04 7.03 7.06 2wkfA1 ASN 72 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.66 2wkfA1 ASN 73 H -0.18 0.53 -0.13 -0.55 8.53 8.20 2wkfA1 ASN 73 HA -0.36 0.02 0.44 -0.75 4.76 4.11 2wkfA1 ASN 73 HB2 -0.40 0.04 0.20 -0.04 2.88 2.68 2wkfA1 ASN 73 HB3 -1.17 -0.02 0.02 -0.04 2.79 1.58 2wkfA1 ASN 73 HD21 -0.24 -0.23 -0.11 -0.04 7.03 6.42 2wkfA1 ASN 73 HD22 -0.33 0.02 -0.21 -0.04 7.74 7.18 2wkfA1 SER 74 H -0.11 0.42 -0.30 -0.55 8.46 7.93 2wkfA1 SER 74 HA -0.01 0.04 0.34 -0.75 4.49 4.11 2wkfA1 SER 74 HB2 -0.04 0.03 0.12 -0.04 3.95 4.02 2wkfA1 SER 74 HB3 -0.04 0.01 0.20 -0.04 3.93 4.06 2wkfA1 ALA 75 H -0.03 0.38 -0.28 -0.55 8.40 7.93 2wkfA1 ALA 75 HA 0.01 0.03 0.37 -0.75 4.34 3.99 2wkfA1 ALA 75 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 2wkfA1 LEU 76 H 0.02 0.72 -0.10 -0.55 8.37 8.46 2wkfA1 LEU 76 HA 0.04 0.01 0.48 -0.75 4.35 4.12 2wkfA1 LEU 76 HB2 0.07 0.06 0.04 -0.04 1.64 1.76 2wkfA1 LEU 76 HB3 0.20 0.03 0.08 -0.04 1.64 1.91 2wkfA1 LEU 76 HG 0.11 -0.02 -0.24 -0.04 1.64 1.44 2wkfA1 LEU 76 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 2wkfA1 LEU 76 HD23 0.18 0.00 -0.08 -0.04 0.89 0.94 2wkfA1 ALA 77 H 0.20 0.64 -0.09 -0.55 8.40 8.60 2wkfA1 ALA 77 HA 0.02 -0.04 0.38 -0.75 4.34 3.94 2wkfA1 ALA 77 HB3 0.15 0.03 0.07 -0.04 1.41 1.62 2wkfA1 ASP 78 H 0.04 0.50 -0.36 -0.55 8.40 8.03 2wkfA1 ASP 78 HA 0.01 -0.00 0.43 -0.75 4.63 4.31 2wkfA1 ASP 78 HB2 0.02 0.04 0.12 -0.04 2.71 2.84 2wkfA1 ASP 78 HB3 0.01 0.14 0.20 -0.04 2.70 3.01 2wkfA1 GLN 79 H 0.02 0.58 -0.02 -0.55 8.47 8.50 2wkfA1 GLN 79 HA 0.00 -0.01 0.32 -0.75 4.36 3.92 2wkfA1 GLN 79 HB2 0.01 0.09 0.20 -0.04 2.15 2.42 2wkfA1 GLN 79 HB3 0.00 -0.06 -0.00 -0.04 2.02 1.92 2wkfA1 GLN 79 HG2 0.01 0.13 0.04 -0.04 2.40 2.54 2wkfA1 GLN 79 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 2wkfA1 GLN 79 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2wkfA1 GLN 79 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 2wkfA1 ILE 80 H -0.01 0.70 -0.12 -0.55 8.25 8.28 2wkfA1 ILE 80 HA -0.03 -0.01 0.32 -0.75 4.18 3.71 2wkfA1 ILE 80 HB -0.06 0.07 0.07 -0.04 1.89 1.93 2wkfA1 ILE 80 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 2wkfA1 ILE 80 HG13 -0.02 -0.00 -0.02 -0.04 1.21 1.12 2wkfA1 ILE 80 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 2wkfA1 ILE 80 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 2wkfA1 THR 81 H -0.03 0.77 -0.10 -0.55 8.28 8.37 2wkfA1 THR 81 HA -0.05 -0.05 0.30 -0.75 4.39 3.84 2wkfA1 THR 81 HB -0.01 0.12 0.18 -0.04 4.32 4.57 2wkfA1 THR 81 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 2wkfA1 LYS 82 H -0.01 0.65 -0.16 -0.55 8.42 8.36 2wkfA1 LYS 82 HA -0.00 -0.04 0.40 -0.75 4.32 3.93 2wkfA1 LYS 82 HB2 -0.00 0.18 0.19 -0.04 1.87 2.19 2wkfA1 LYS 82 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.67 2wkfA1 LYS 82 HG2 0.00 -0.07 0.04 -0.04 1.46 1.38 2wkfA1 LYS 82 HG3 0.00 0.12 0.03 -0.04 1.46 1.57 2wkfA1 LYS 82 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2wkfA1 LYS 82 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 2wkfA1 LYS 82 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2wkfA1 LYS 82 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2wkfA1 LEU 83 H -0.01 0.72 -0.06 -0.55 8.37 8.47 2wkfA1 LEU 83 HA -0.00 -0.01 0.44 -0.75 4.35 4.03 2wkfA1 LEU 83 HB2 -0.01 0.15 0.18 -0.04 1.64 1.92 2wkfA1 LEU 83 HB3 -0.01 -0.04 -0.07 -0.04 1.64 1.48 2wkfA1 LEU 83 HG -0.00 -0.05 -0.07 -0.04 1.64 1.47 2wkfA1 LEU 83 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 2wkfA1 LEU 83 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 2wkfA1 LEU 84 H -0.02 0.76 -0.05 -0.55 8.37 8.51 2wkfA1 LEU 84 HA 0.01 -0.02 0.46 -0.75 4.35 4.05 2wkfA1 LEU 84 HB2 -0.04 0.12 0.07 -0.04 1.64 1.75 2wkfA1 LEU 84 HB3 -0.03 -0.07 -0.09 -0.04 1.64 1.41 2wkfA1 LEU 84 HG -0.04 0.14 -0.02 -0.04 1.64 1.68 2wkfA1 LEU 84 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 2wkfA1 LEU 84 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 2wkfA1 VAL 85 H -0.01 0.82 -0.01 -0.55 8.24 8.49 2wkfA1 VAL 85 HA 0.00 0.03 0.48 -0.75 4.13 3.89 2wkfA1 VAL 85 HB 0.00 0.09 0.16 -0.04 2.12 2.34 2wkfA1 VAL 85 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.89 2wkfA1 VAL 85 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 2wkfA1 SER 86 H 0.00 0.57 -0.28 -0.55 8.46 8.20 2wkfA1 SER 86 HA 0.00 0.02 0.36 -0.75 4.49 4.12 2wkfA1 SER 86 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 2wkfA1 SER 86 HB3 0.00 0.12 0.16 -0.04 3.93 4.17 2wkfA1 ASN 87 H 0.01 0.33 -0.21 -0.55 8.53 8.12 2wkfA1 ASN 87 HA 0.00 0.19 0.93 -0.75 4.76 5.12 2wkfA1 ASN 87 HB2 0.02 0.05 0.06 -0.04 2.88 2.97 2wkfA1 ASN 87 HB3 0.00 -0.08 0.04 -0.04 2.79 2.71 2wkfA1 ASN 87 HD21 -0.00 -0.09 -0.04 -0.04 7.03 6.85 2wkfA1 ASN 87 HD22 0.00 0.37 0.02 -0.04 7.74 8.10 2wkfA1 LEU 88 H 0.02 0.37 -0.06 -0.55 8.37 8.14 2wkfA1 LEU 88 HA 0.04 0.23 0.76 -0.75 4.35 4.62 2wkfA1 LEU 88 HB2 0.03 0.35 0.06 -0.04 1.64 2.05 2wkfA1 LEU 88 HB3 0.05 -0.09 -0.14 -0.04 1.64 1.42 2wkfA1 LEU 88 HG 0.13 0.01 -0.11 -0.04 1.64 1.63 2wkfA1 LEU 88 HD13 0.12 -0.01 -0.21 -0.04 0.93 0.79 2wkfA1 LEU 88 HD23 0.10 -0.03 -0.12 -0.04 0.89 0.80 2wkfA1 ASN 89 H 0.02 0.25 0.02 -0.55 8.53 8.28 2wkfA1 ASN 89 HA 0.02 0.05 0.27 -0.75 4.76 4.34 2wkfA1 ASN 89 HB2 0.02 -0.02 -0.13 -0.04 2.88 2.71 2wkfA1 ASN 89 HB3 0.03 0.32 0.41 -0.04 2.79 3.51 2wkfA1 ASN 89 HD21 0.03 -0.05 0.05 -0.04 7.03 7.02 2wkfA1 ASN 89 HD22 0.03 0.03 0.05 -0.04 7.74 7.80 2wkfA1 VAL 90 H 0.02 0.16 -0.07 -0.55 8.24 7.80 2wkfA1 VAL 90 HA 0.04 0.11 0.58 -0.75 4.13 4.11 2wkfA1 VAL 90 HB 0.03 -0.00 -0.30 -0.04 2.12 1.81 2wkfA1 VAL 90 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.62 2wkfA1 VAL 90 HG23 0.01 0.05 -0.29 -0.04 0.95 0.68 2wkfA1 LYS 91 H 0.05 0.19 0.07 -0.55 8.42 8.17 2wkfA1 LYS 91 HA 0.03 0.13 0.68 -0.75 4.32 4.41 2wkfA1 LYS 91 HB2 0.06 0.07 0.12 -0.04 1.87 2.07 2wkfA1 LYS 91 HB3 0.05 -0.14 0.00 -0.04 1.79 1.66 2wkfA1 LYS 91 HG2 0.04 0.06 -0.03 -0.04 1.46 1.49 2wkfA1 LYS 91 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 2wkfA1 LYS 91 HD2 0.03 0.00 0.07 -0.04 1.69 1.75 2wkfA1 LYS 91 HD3 0.03 0.05 -0.01 -0.04 1.68 1.71 2wkfA1 LYS 91 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 2wkfA1 LYS 91 HE3 0.03 -0.13 0.05 -0.04 2.99 2.90 2wkfA1 SER 92 H 0.02 0.19 0.14 -0.55 8.46 8.26 2wkfA1 SER 92 HA 0.00 0.11 0.37 -0.75 4.49 4.22 2wkfA1 SER 92 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 2wkfA1 SER 92 HB3 0.02 -0.05 0.12 -0.04 3.93 3.98 2wkfA1 ARG 93 H 0.04 0.03 -0.26 -0.55 8.46 7.72 2wkfA1 ARG 93 HA 0.06 0.11 0.33 -0.75 4.34 4.08 2wkfA1 ARG 93 HB2 0.08 0.04 0.08 -0.04 1.90 2.05 2wkfA1 ARG 93 HB3 0.05 -0.03 0.07 -0.04 1.80 1.85 2wkfA1 ARG 93 HG2 0.06 -0.13 -0.06 -0.04 1.67 1.49 2wkfA1 ARG 93 HG3 0.10 0.10 -0.32 -0.04 1.67 1.50 2wkfA1 ARG 93 HD2 0.07 0.03 -0.04 -0.04 3.22 3.24 2wkfA1 ARG 93 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.20 2wkfA1 ARG 94 H 0.06 0.44 -0.59 -0.55 8.46 7.82 2wkfA1 ARG 94 HA 0.20 0.16 0.79 -0.75 4.34 4.74 2wkfA1 ARG 94 HB2 0.10 -0.03 0.12 -0.04 1.90 2.05 2wkfA1 ARG 94 HB3 0.29 0.04 0.31 -0.04 1.80 2.40 2wkfA1 ARG 94 HG2 0.13 -0.15 -0.18 -0.04 1.67 1.43 2wkfA1 ARG 94 HG3 0.13 -0.04 0.03 -0.04 1.67 1.75 2wkfA1 ARG 94 HD2 0.31 0.02 -0.04 -0.04 3.22 3.47 2wkfA1 ARG 94 HD3 0.17 -0.06 -0.06 -0.04 3.22 3.22 2wkfA1 ILE 95 H -0.02 0.51 -0.20 -0.55 8.25 7.99 2wkfA1 ILE 95 HA -0.30 0.25 0.94 -0.75 4.18 4.32 2wkfA1 ILE 95 HB -0.05 0.09 0.14 -0.04 1.89 2.02 2wkfA1 ILE 95 HG12 -0.12 -0.04 -0.11 -0.04 1.49 1.19 2wkfA1 ILE 95 HG13 -0.06 0.05 -0.44 -0.04 1.21 0.71 2wkfA1 ILE 95 HG23 -0.13 -0.04 -0.17 -0.04 0.93 0.55 2wkfA1 ILE 95 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 2wkfA1 TYR 96 H -0.16 0.61 0.32 -0.55 8.29 8.51 2wkfA1 TYR 96 HA -0.05 0.15 0.85 -0.75 4.56 4.76 2wkfA1 TYR 96 HB2 -0.09 0.06 -0.05 -0.04 3.06 2.94 2wkfA1 TYR 96 HB3 0.09 -0.03 0.14 -0.04 2.98 3.13 2wkfA1 TYR 96 HD2 0.20 0.00 0.02 -0.04 7.15 7.33 2wkfA1 TYR 96 HE2 0.15 -0.02 -0.02 -0.04 6.85 6.91 2wkfA1 VAL 97 H -0.36 0.23 0.14 -0.55 8.24 7.70 2wkfA1 VAL 97 HA -0.51 0.23 1.23 -0.75 4.13 4.33 2wkfA1 VAL 97 HB -0.19 -0.03 0.13 -0.04 2.12 1.99 2wkfA1 VAL 97 HG13 -0.50 -0.01 -0.11 -0.04 0.97 0.31 2wkfA1 VAL 97 HG23 -0.17 0.01 -0.10 -0.04 0.95 0.66 2wkfA1 GLU 98 H -0.63 0.94 0.43 -0.55 8.60 8.79 2wkfA1 GLU 98 HA -0.25 0.14 1.00 -0.75 4.29 4.42 2wkfA1 GLU 98 HB2 -0.09 -0.00 -0.05 -0.04 2.09 1.91 2wkfA1 GLU 98 HB3 -0.21 0.01 0.11 -0.04 1.99 1.87 2wkfA1 GLU 98 HG2 0.02 0.05 -0.28 -0.04 2.34 2.09 2wkfA1 GLU 98 HG3 0.13 0.01 0.06 -0.04 2.34 2.49 2wkfA1 PHE 99 H 0.14 0.17 0.21 -0.55 8.34 8.31 2wkfA1 PHE 99 HA -0.07 0.33 1.08 -0.75 4.62 5.21 2wkfA1 PHE 99 HB2 -0.03 -0.01 0.14 -0.04 3.15 3.20 2wkfA1 PHE 99 HB3 -0.03 -0.02 0.07 -0.04 3.06 3.04 2wkfA1 PHE 99 HD2 -0.06 0.02 -0.01 -0.04 7.28 7.20 2wkfA1 PHE 99 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.24 2wkfA1 PHE 99 HZ -0.06 -0.03 0.02 -0.04 7.32 7.21 2wkfA1 ARG 100 H 0.09 0.67 0.45 -0.55 8.46 9.11 2wkfA1 ARG 100 HA 0.07 0.10 0.54 -0.75 4.34 4.30 2wkfA1 ASP 101 H 0.03 0.11 0.08 -0.55 8.40 8.08 2wkfA1 ASP 101 HA 0.02 0.35 0.78 -0.75 4.63 5.02 2wkfA1 ASP 101 HB2 0.01 0.05 0.05 -0.04 2.71 2.78 2wkfA1 ASP 101 HB3 0.02 -0.03 -0.19 -0.04 2.70 2.46