============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 34 1.000 44.353 34.026 -24.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vdfB1 MET 27 HA -0.00 -0.01 0.20 -0.75 4.52 3.95 1vdfB1 MET 27 HB2 -0.00 0.01 0.08 -0.04 2.15 2.19 1vdfB1 MET 27 HB3 -0.00 -0.01 0.06 -0.04 2.03 2.04 1vdfB1 MET 27 HG2 -0.00 -0.06 -0.08 -0.04 2.63 2.46 1vdfB1 MET 27 HG3 -0.00 0.00 -0.52 -0.04 2.56 2.01 1vdfB1 MET 27 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 1vdfB1 ASP 28 H -0.00 0.36 0.19 -0.55 8.40 8.40 1vdfB1 ASP 28 HA 0.00 0.16 0.62 -0.75 4.63 4.66 1vdfB1 ASP 28 HB2 -0.00 0.04 -0.06 -0.04 2.71 2.64 1vdfB1 ASP 28 HB3 0.00 -0.38 0.15 -0.04 2.70 2.43 1vdfB1 LEU 29 H 0.00 0.18 0.15 -0.55 8.37 8.15 1vdfB1 LEU 29 HA -0.00 0.25 0.88 -0.75 4.35 4.72 1vdfB1 LEU 29 HB2 0.00 0.02 0.06 -0.04 1.64 1.69 1vdfB1 LEU 29 HB3 -0.00 -0.02 0.18 -0.04 1.64 1.76 1vdfB1 LEU 29 HG 0.00 -0.01 -0.11 -0.04 1.64 1.49 1vdfB1 LEU 29 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1vdfB1 LEU 29 HD23 -0.00 0.05 -0.03 -0.04 0.89 0.86 1vdfB1 ALA 30 H -0.00 0.13 -0.07 -0.55 8.40 7.91 1vdfB1 ALA 30 HA 0.00 0.06 0.46 -0.75 4.34 4.11 1vdfB1 ALA 30 HB3 0.00 0.04 0.07 -0.04 1.41 1.49 1vdfB1 PRO 31 HA -0.00 0.08 0.39 -0.51 4.44 4.40 1vdfB1 PRO 31 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.29 1vdfB1 PRO 31 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 1vdfB1 PRO 31 HG2 -0.00 0.13 0.03 -0.04 2.03 2.16 1vdfB1 PRO 31 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 1vdfB1 PRO 31 HD2 -0.00 0.10 -0.16 -0.04 3.68 3.58 1vdfB1 PRO 31 HD3 -0.00 0.09 0.07 -0.04 3.65 3.77 1vdfB1 GLN 32 H -0.00 0.15 -0.41 -0.55 8.47 7.67 1vdfB1 GLN 32 HA -0.00 0.05 0.45 -0.75 4.36 4.10 1vdfB1 GLN 32 HB2 -0.00 0.12 0.12 -0.04 2.15 2.35 1vdfB1 GLN 32 HB3 -0.00 -0.00 0.04 -0.04 2.02 2.02 1vdfB1 GLN 32 HG2 -0.00 0.02 0.03 -0.04 2.40 2.41 1vdfB1 GLN 32 HG3 -0.00 -0.07 -0.01 -0.04 2.39 2.27 1vdfB1 GLN 32 HE21 -0.00 0.07 0.07 -0.04 6.97 7.08 1vdfB1 GLN 32 HE22 -0.00 -0.09 0.06 -0.04 7.69 7.62 1vdfB1 MET 33 H -0.00 0.42 -0.03 -0.55 8.47 8.31 1vdfB1 MET 33 HA 0.00 0.04 0.52 -0.75 4.52 4.32 1vdfB1 MET 33 HB2 0.00 -0.01 0.21 -0.04 2.15 2.31 1vdfB1 MET 33 HB3 0.00 -0.02 0.03 -0.04 2.03 2.00 1vdfB1 MET 33 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 1vdfB1 MET 33 HG3 0.00 0.13 0.02 -0.04 2.56 2.67 1vdfB1 MET 33 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 1vdfB1 LEU 34 H -0.00 0.84 0.03 -0.55 8.37 8.69 1vdfB1 LEU 34 HA -0.00 -0.01 0.40 -0.75 4.35 3.99 1vdfB1 LEU 34 HB2 -0.00 0.11 0.12 -0.04 1.64 1.82 1vdfB1 LEU 34 HB3 -0.00 0.09 0.09 -0.04 1.64 1.78 1vdfB1 LEU 34 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 1vdfB1 LEU 34 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 1vdfB1 LEU 34 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1vdfB1 ARG 35 H -0.00 0.50 -0.17 -0.55 8.46 8.24 1vdfB1 ARG 35 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 1vdfB1 ARG 35 HB2 -0.00 -0.00 0.13 -0.04 1.90 1.99 1vdfB1 ARG 35 HB3 -0.00 0.13 0.21 -0.04 1.80 2.10 1vdfB1 ARG 35 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 1vdfB1 ARG 35 HG3 -0.00 0.02 -0.16 -0.04 1.67 1.49 1vdfB1 ARG 35 HD2 -0.00 -0.07 0.00 -0.04 3.22 3.11 1vdfB1 ARG 35 HD3 -0.00 -0.01 0.06 -0.04 3.22 3.23 1vdfB1 GLU 36 H -0.00 0.49 -0.13 -0.55 8.60 8.42 1vdfB1 GLU 36 HA -0.00 0.01 0.42 -0.75 4.29 3.97 1vdfB1 GLU 36 HB2 -0.00 0.13 0.20 -0.04 2.09 2.38 1vdfB1 GLU 36 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 1vdfB1 GLU 36 HG2 -0.00 0.19 0.11 -0.04 2.34 2.60 1vdfB1 GLU 36 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1vdfB1 LEU 37 H -0.00 0.60 -0.06 -0.55 8.37 8.36 1vdfB1 LEU 37 HA 0.00 -0.01 0.47 -0.75 4.35 4.06 1vdfB1 LEU 37 HB2 0.00 0.08 0.17 -0.04 1.64 1.85 1vdfB1 LEU 37 HB3 0.00 -0.06 0.07 -0.04 1.64 1.61 1vdfB1 LEU 37 HG 0.00 0.29 0.10 -0.04 1.64 1.99 1vdfB1 LEU 37 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 1vdfB1 LEU 37 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1vdfB1 GLN 38 H -0.00 0.73 -0.05 -0.55 8.47 8.60 1vdfB1 GLN 38 HA -0.00 -0.01 0.46 -0.75 4.36 4.05 1vdfB1 GLN 38 HB2 -0.00 0.13 0.17 -0.04 2.15 2.41 1vdfB1 GLN 38 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.96 1vdfB1 GLN 38 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.35 1vdfB1 GLN 38 HG3 -0.00 0.13 0.08 -0.04 2.39 2.55 1vdfB1 GLN 38 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1vdfB1 GLN 38 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1vdfB1 GLU 39 H -0.00 0.60 -0.14 -0.55 8.60 8.52 1vdfB1 GLU 39 HA -0.00 -0.00 0.52 -0.75 4.29 4.05 1vdfB1 GLU 39 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 1vdfB1 GLU 39 HB3 -0.00 0.11 0.14 -0.04 1.99 2.20 1vdfB1 GLU 39 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1vdfB1 GLU 39 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 1vdfB1 THR 40 H -0.00 0.50 -0.18 -0.55 8.28 8.05 1vdfB1 THR 40 HA 0.00 0.02 0.51 -0.75 4.39 4.16 1vdfB1 THR 40 HB 0.00 0.17 0.24 -0.04 4.32 4.69 1vdfB1 THR 40 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1vdfB1 ASN 41 H -0.00 0.54 -0.09 -0.55 8.53 8.43 1vdfB1 ASN 41 HA 0.00 -0.01 0.45 -0.75 4.76 4.45 1vdfB1 ASN 41 HB2 -0.00 0.17 0.25 -0.04 2.88 3.25 1vdfB1 ASN 41 HB3 -0.00 -0.04 0.05 -0.04 2.79 2.76 1vdfB1 ASN 41 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 1vdfB1 ASN 41 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 1vdfB1 ALA 42 H -0.00 0.62 0.02 -0.55 8.40 8.50 1vdfB1 ALA 42 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1vdfB1 ALA 42 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 1vdfB1 ALA 43 H -0.00 0.46 -0.47 -0.55 8.40 7.85 1vdfB1 ALA 43 HA -0.00 -0.00 0.52 -0.75 4.34 4.10 1vdfB1 ALA 43 HB3 -0.00 0.04 0.15 -0.04 1.41 1.55 1vdfB1 LEU 44 H 0.00 0.62 0.05 -0.55 8.37 8.48 1vdfB1 LEU 44 HA 0.00 -0.02 0.47 -0.75 4.35 4.05 1vdfB1 LEU 44 HB2 0.00 0.09 0.19 -0.04 1.64 1.88 1vdfB1 LEU 44 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 1vdfB1 LEU 44 HG 0.00 0.08 0.07 -0.04 1.64 1.75 1vdfB1 LEU 44 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.83 1vdfB1 LEU 44 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1vdfB1 GLN 45 H -0.00 0.62 -0.24 -0.55 8.47 8.30 1vdfB1 GLN 45 HA -0.00 -0.01 0.40 -0.75 4.36 4.00 1vdfB1 GLN 45 HB2 -0.00 0.08 0.07 -0.04 2.15 2.26 1vdfB1 GLN 45 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.99 1vdfB1 GLN 45 HG2 -0.00 0.43 0.12 -0.04 2.40 2.91 1vdfB1 GLN 45 HG3 -0.00 -0.07 0.03 -0.04 2.39 2.30 1vdfB1 GLN 45 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 1vdfB1 GLN 45 HE22 -0.00 -0.01 -0.10 -0.04 7.69 7.53 1vdfB1 ASP 46 H -0.00 0.42 -0.19 -0.55 8.40 8.09 1vdfB1 ASP 46 HA -0.00 0.02 0.49 -0.75 4.63 4.38 1vdfB1 ASP 46 HB2 -0.00 0.12 0.21 -0.04 2.71 3.00 1vdfB1 ASP 46 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 1vdfB1 VAL 47 H -0.00 0.55 -0.02 -0.55 8.24 8.22 1vdfB1 VAL 47 HA 0.00 -0.00 0.44 -0.75 4.13 3.81 1vdfB1 VAL 47 HB 0.00 0.12 0.20 -0.04 2.12 2.40 1vdfB1 VAL 47 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 1vdfB1 VAL 47 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 1vdfB1 ARG 48 H 0.00 0.65 -0.13 -0.55 8.46 8.43 1vdfB1 ARG 48 HA 0.00 0.02 0.57 -0.75 4.34 4.18 1vdfB1 ARG 48 HB2 0.00 -0.04 0.11 -0.04 1.90 1.92 1vdfB1 ARG 48 HB3 0.00 0.16 0.16 -0.04 1.80 2.07 1vdfB1 ARG 48 HG2 0.00 0.12 0.00 -0.04 1.67 1.75 1vdfB1 ARG 48 HG3 0.00 -0.07 -0.24 -0.04 1.67 1.32 1vdfB1 ARG 48 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1vdfB1 ARG 48 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 1vdfB1 GLU 49 H -0.00 0.50 -0.14 -0.55 8.60 8.41 1vdfB1 GLU 49 HA -0.00 0.01 0.45 -0.75 4.29 3.99 1vdfB1 GLU 49 HB2 -0.00 0.13 0.19 -0.04 2.09 2.37 1vdfB1 GLU 49 HB3 -0.00 0.11 0.19 -0.04 1.99 2.25 1vdfB1 GLU 49 HG2 -0.00 -0.06 0.09 -0.04 2.34 2.32 1vdfB1 GLU 49 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1vdfB1 LEU 50 H -0.00 0.70 -0.05 -0.55 8.37 8.47 1vdfB1 LEU 50 HA -0.00 0.02 0.49 -0.75 4.35 4.10 1vdfB1 LEU 50 HB2 -0.00 0.08 0.21 -0.04 1.64 1.88 1vdfB1 LEU 50 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.57 1vdfB1 LEU 50 HG -0.00 0.09 0.07 -0.04 1.64 1.75 1vdfB1 LEU 50 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1vdfB1 LEU 50 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1vdfB1 LEU 51 H 0.00 0.62 -0.11 -0.55 8.37 8.34 1vdfB1 LEU 51 HA 0.00 -0.01 0.46 -0.75 4.35 4.05 1vdfB1 LEU 51 HB2 0.00 0.11 0.23 -0.04 1.64 1.94 1vdfB1 LEU 51 HB3 0.00 -0.06 0.04 -0.04 1.64 1.59 1vdfB1 LEU 51 HG 0.00 0.08 0.10 -0.04 1.64 1.78 1vdfB1 LEU 51 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1vdfB1 LEU 51 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1vdfB1 ARG 52 H 0.00 0.55 -0.28 -0.55 8.46 8.17 1vdfB1 ARG 52 HA 0.00 0.00 0.47 -0.75 4.34 4.06 1vdfB1 ARG 52 HB2 0.00 0.18 0.23 -0.04 1.90 2.27 1vdfB1 ARG 52 HB3 0.00 -0.06 0.00 -0.04 1.80 1.70 1vdfB1 ARG 52 HG2 0.00 -0.07 0.06 -0.04 1.67 1.62 1vdfB1 ARG 52 HG3 0.00 0.19 0.08 -0.04 1.67 1.91 1vdfB1 ARG 52 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1vdfB1 ARG 52 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1vdfB1 GLN 53 H -0.00 0.52 -0.12 -0.55 8.47 8.32 1vdfB1 GLN 53 HA -0.00 0.02 0.50 -0.75 4.36 4.11 1vdfB1 GLN 53 HB2 -0.01 0.01 0.14 -0.04 2.15 2.26 1vdfB1 GLN 53 HB3 -0.00 0.18 0.20 -0.04 2.02 2.36 1vdfB1 GLN 53 HG2 -0.01 -0.02 -0.18 -0.04 2.40 2.15 1vdfB1 GLN 53 HG3 -0.02 -0.05 0.06 -0.04 2.39 2.35 1vdfB1 GLN 53 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1vdfB1 GLN 53 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1vdfB1 GLN 54 H 0.00 0.41 -0.28 -0.55 8.47 8.06 1vdfB1 GLN 54 HA 0.01 0.03 0.53 -0.75 4.36 4.17 1vdfB1 GLN 54 HB2 0.00 0.15 0.14 -0.04 2.15 2.39 1vdfB1 GLN 54 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 1vdfB1 GLN 54 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.30 1vdfB1 GLN 54 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 1vdfB1 GLN 54 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.92 1vdfB1 GLN 54 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1vdfB1 VAL 55 H 0.01 0.61 -0.03 -0.55 8.24 8.28 1vdfB1 VAL 55 HA 0.02 -0.01 0.41 -0.75 4.13 3.79 1vdfB1 VAL 55 HB 0.01 0.12 0.11 -0.04 2.12 2.32 1vdfB1 VAL 55 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.91 1vdfB1 VAL 55 HG23 0.01 0.18 0.14 -0.04 0.95 1.23 1vdfB1 LYS 56 H 0.01 0.39 -0.40 -0.55 8.42 7.87 1vdfB1 LYS 56 HA 0.04 0.01 0.47 -0.75 4.32 4.09 1vdfB1 LYS 56 HB2 0.01 0.18 0.17 -0.04 1.87 2.18 1vdfB1 LYS 56 HB3 0.00 0.06 0.02 -0.04 1.79 1.83 1vdfB1 LYS 56 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 1vdfB1 LYS 56 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1vdfB1 LYS 56 HD2 0.00 0.02 0.01 -0.04 1.69 1.67 1vdfB1 LYS 56 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1vdfB1 LYS 56 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1vdfB1 LYS 56 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1vdfB1 GLU 57 H 0.02 0.41 -0.15 -0.55 8.60 8.33 1vdfB1 GLU 57 HA 0.03 0.03 0.51 -0.75 4.29 4.11 1vdfB1 GLU 57 HB2 0.02 0.05 0.18 -0.04 2.09 2.30 1vdfB1 GLU 57 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 1vdfB1 GLU 57 HG2 -0.01 0.30 0.22 -0.04 2.34 2.81 1vdfB1 GLU 57 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.30 1vdfB1 ILE 58 H 0.04 0.63 -0.04 -0.55 8.25 8.33 1vdfB1 ILE 58 HA 0.05 -0.01 0.40 -0.75 4.18 3.86 1vdfB1 ILE 58 HB 0.03 0.10 0.19 -0.04 1.89 2.17 1vdfB1 ILE 58 HG12 0.02 -0.03 0.04 -0.04 1.49 1.47 1vdfB1 ILE 58 HG13 0.02 -0.04 0.06 -0.04 1.21 1.22 1vdfB1 ILE 58 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1vdfB1 ILE 58 HD13 0.01 0.00 -0.06 -0.04 0.88 0.80 1vdfB1 THR 59 H 0.05 0.72 -0.07 -0.55 8.28 8.44 1vdfB1 THR 59 HA 0.03 -0.01 0.40 -0.75 4.39 4.05 1vdfB1 THR 59 HB 0.07 0.06 0.13 -0.04 4.32 4.54 1vdfB1 THR 59 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 1vdfB1 PHE 60 H 0.20 0.52 -0.21 -0.55 8.34 8.29 1vdfB1 PHE 60 HA 0.00 -0.03 0.43 -0.75 4.62 4.26 1vdfB1 PHE 60 HB2 0.00 0.13 0.19 -0.04 3.15 3.43 1vdfB1 PHE 60 HB3 0.00 0.12 0.13 -0.04 3.06 3.27 1vdfB1 PHE 60 HD2 0.00 0.01 -0.06 -0.04 7.28 7.19 1vdfB1 PHE 60 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1vdfB1 PHE 60 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 1vdfB1 LEU 61 H 0.15 0.64 -0.07 -0.55 8.37 8.54 1vdfB1 LEU 61 HA 0.08 -0.03 0.46 -0.75 4.35 4.10 1vdfB1 LEU 61 HB2 0.08 0.01 0.11 -0.04 1.64 1.81 1vdfB1 LEU 61 HB3 0.05 0.12 0.22 -0.04 1.64 1.98 1vdfB1 LEU 61 HG 0.02 -0.01 -0.12 -0.04 1.64 1.49 1vdfB1 LEU 61 HD13 0.04 -0.02 0.03 -0.04 0.93 0.95 1vdfB1 LEU 61 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1vdfB1 LYS 62 H 0.02 0.76 -0.06 -0.55 8.42 8.58 1vdfB1 LYS 62 HA -0.01 -0.05 0.33 -0.75 4.32 3.84 1vdfB1 LYS 62 HB2 0.00 -0.01 0.13 -0.04 1.87 1.94 1vdfB1 LYS 62 HB3 -0.01 0.22 0.23 -0.04 1.79 2.19 1vdfB1 LYS 62 HG2 -0.02 -0.01 -0.22 -0.04 1.46 1.16 1vdfB1 LYS 62 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1vdfB1 LYS 62 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1vdfB1 LYS 62 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1vdfB1 LYS 62 HE2 -0.01 0.10 0.06 -0.04 2.99 3.10 1vdfB1 LYS 62 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1vdfB1 ASN 63 H -0.10 0.50 -0.06 -0.55 8.53 8.33 1vdfB1 ASN 63 HA -0.08 0.03 0.53 -0.75 4.76 4.48 1vdfB1 ASN 63 HB2 -0.30 0.06 0.13 -0.04 2.88 2.73 1vdfB1 ASN 63 HB3 -0.16 -0.04 0.02 -0.04 2.79 2.57 1vdfB1 ASN 63 HD21 -0.04 -0.05 -0.03 -0.04 7.03 6.87 1vdfB1 ASN 63 HD22 -0.15 -0.02 -0.00 -0.04 7.74 7.53 1vdfB1 THR 64 H -0.23 0.61 -0.02 -0.55 8.28 8.09 1vdfB1 THR 64 HA -0.15 -0.01 0.36 -0.75 4.39 3.83 1vdfB1 THR 64 HB -0.06 0.16 0.21 -0.04 4.32 4.58 1vdfB1 THR 64 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.02 1vdfB1 VAL 65 H -0.05 0.66 -0.18 -0.55 8.24 8.12 1vdfB1 VAL 65 HA -0.02 -0.02 0.48 -0.75 4.13 3.82 1vdfB1 VAL 65 HB -0.02 0.16 0.12 -0.04 2.12 2.34 1vdfB1 VAL 65 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1vdfB1 VAL 65 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.89 1vdfB1 MET 66 H -0.05 0.33 -0.28 -0.55 8.47 7.92 1vdfB1 MET 66 HA -0.03 -0.02 0.38 -0.75 4.52 4.09 1vdfB1 MET 66 HB2 -0.06 0.14 0.27 -0.04 2.15 2.47 1vdfB1 MET 66 HB3 -0.03 -0.10 0.10 -0.04 2.03 1.96 1vdfB1 MET 66 HG2 -0.03 -0.03 0.09 -0.04 2.63 2.62 1vdfB1 MET 66 HG3 -0.04 -0.00 -0.07 -0.04 2.56 2.41 1vdfB1 MET 66 HE3 -0.02 -0.00 0.05 -0.04 2.10 2.09 1vdfB1 GLU 67 H -0.05 0.35 -0.51 -0.55 8.60 7.85 1vdfB1 GLU 67 HA -0.03 0.17 0.84 -0.75 4.29 4.52 1vdfB1 GLU 67 HB2 -0.06 0.05 0.01 -0.04 2.09 2.04 1vdfB1 GLU 67 HB3 -0.04 -0.05 0.12 -0.04 1.99 1.97 1vdfB1 GLU 67 HG2 -0.02 0.01 0.08 -0.04 2.34 2.36 1vdfB1 GLU 67 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1vdfB1 CYS 68 H -0.02 0.54 -0.29 -0.55 8.50 8.18 1vdfB1 CYS 68 HA -0.01 -0.00 0.64 -0.75 4.58 4.45 1vdfB1 CYS 68 HB2 -0.01 0.07 0.19 -0.04 2.97 3.17 1vdfB1 CYS 68 HB3 -0.01 0.12 0.21 -0.04 2.97 3.25 1vdfB1 ASP 69 H -0.01 0.18 0.23 -0.55 8.40 8.25 1vdfB1 ASP 69 HA -0.01 0.14 0.33 -0.75 4.63 4.33 1vdfB1 ASP 69 HB2 -0.01 0.05 0.17 -0.04 2.71 2.89 1vdfB1 ASP 69 HB3 -0.00 -0.07 0.13 -0.04 2.70 2.71 1vdfB1 ALA 70 H -0.00 0.05 -0.19 -0.55 8.40 7.71 1vdfB1 ALA 70 HA -0.00 0.04 0.30 -0.75 4.34 3.93 1vdfB1 ALA 70 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 1vdfB1 CYS 71 H -0.01 0.54 -0.64 -0.55 8.50 7.85 1vdfB1 CYS 71 HA -0.00 0.14 0.86 -0.75 4.58 4.82 1vdfB1 CYS 71 HB2 -0.01 0.21 0.06 -0.04 2.97 3.19 1vdfB1 CYS 71 HB3 -0.01 -0.07 0.09 -0.04 2.97 2.94 1vdfB1 GLY 72 H -0.01 0.49 -0.06 -0.55 8.43 8.31 1vdfB1 GLY 72 HA2 -0.00 0.01 0.13 -0.51 4.01 3.64 1vdfB1 GLY 72 HA3 -0.00 0.21 0.74 -0.51 4.01 4.45