============================================================================= 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 42.876 58.781 -23.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fbmE1 MET 27 HA -0.00 0.01 0.19 -0.75 4.52 3.96 1fbmE1 MET 27 HB2 -0.00 -0.11 0.04 -0.04 2.15 2.03 1fbmE1 MET 27 HB3 -0.00 0.00 -0.01 -0.04 2.03 1.98 1fbmE1 MET 27 HG2 -0.00 -0.00 0.06 -0.04 2.63 2.64 1fbmE1 MET 27 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.54 1fbmE1 MET 27 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1fbmE1 ASP 28 H -0.00 0.13 0.08 -0.55 8.40 8.07 1fbmE1 ASP 28 HA -0.00 -0.21 0.43 -0.75 4.63 4.09 1fbmE1 ASP 28 HB2 -0.00 0.01 0.14 -0.04 2.71 2.82 1fbmE1 ASP 28 HB3 -0.00 0.08 0.07 -0.04 2.70 2.80 1fbmE1 LEU 29 H -0.00 -0.36 0.26 -0.55 8.37 7.73 1fbmE1 LEU 29 HA -0.00 0.03 0.47 -0.75 4.35 4.10 1fbmE1 LEU 29 HB2 -0.00 0.43 -0.40 -0.04 1.64 1.63 1fbmE1 LEU 29 HB3 -0.00 -0.03 -0.10 -0.04 1.64 1.47 1fbmE1 LEU 29 HG -0.00 0.07 0.08 -0.04 1.64 1.74 1fbmE1 LEU 29 HD13 -0.00 -0.05 0.08 -0.04 0.93 0.92 1fbmE1 LEU 29 HD23 -0.00 -0.00 0.16 -0.04 0.89 1.01 1fbmE1 ALA 30 H -0.00 -0.14 0.22 -0.55 8.40 7.93 1fbmE1 ALA 30 HA -0.00 0.13 0.51 -0.75 4.34 4.23 1fbmE1 ALA 30 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1fbmE1 PRO 31 HA -0.00 0.12 0.52 -0.51 4.44 4.56 1fbmE1 PRO 31 HB2 -0.00 0.03 0.04 -0.04 2.28 2.31 1fbmE1 PRO 31 HB3 -0.00 0.09 0.08 -0.04 2.02 2.14 1fbmE1 PRO 31 HG2 -0.00 0.10 0.06 -0.04 2.03 2.15 1fbmE1 PRO 31 HG3 -0.00 0.09 0.06 -0.04 2.03 2.14 1fbmE1 PRO 31 HD2 -0.00 0.07 0.04 -0.04 3.68 3.75 1fbmE1 PRO 31 HD3 -0.00 0.03 0.19 -0.04 3.65 3.83 1fbmE1 GLN 32 H -0.00 0.16 -0.28 -0.55 8.47 7.80 1fbmE1 GLN 32 HA -0.00 0.08 0.44 -0.75 4.36 4.12 1fbmE1 GLN 32 HB2 -0.00 0.09 -0.05 -0.04 2.15 2.15 1fbmE1 GLN 32 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1fbmE1 GLN 32 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 1fbmE1 GLN 32 HG3 -0.00 0.08 0.04 -0.04 2.39 2.47 1fbmE1 GLN 32 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.92 1fbmE1 GLN 32 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.68 1fbmE1 MET 33 H -0.00 0.32 -0.17 -0.55 8.47 8.07 1fbmE1 MET 33 HA -0.00 0.06 0.50 -0.75 4.52 4.33 1fbmE1 MET 33 HB2 -0.00 0.04 0.18 -0.04 2.15 2.33 1fbmE1 MET 33 HB3 -0.00 -0.02 0.01 -0.04 2.03 1.98 1fbmE1 MET 33 HG2 -0.00 -0.03 0.05 -0.04 2.63 2.60 1fbmE1 MET 33 HG3 -0.00 0.14 0.09 -0.04 2.56 2.75 1fbmE1 MET 33 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1fbmE1 LEU 34 H -0.00 0.38 -0.28 -0.55 8.37 7.93 1fbmE1 LEU 34 HA -0.00 0.05 0.48 -0.75 4.35 4.13 1fbmE1 LEU 34 HB2 -0.00 0.09 0.15 -0.04 1.64 1.83 1fbmE1 LEU 34 HB3 -0.00 0.14 0.16 -0.04 1.64 1.90 1fbmE1 LEU 34 HG -0.00 -0.02 -0.08 -0.04 1.64 1.50 1fbmE1 LEU 34 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.93 1fbmE1 LEU 34 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 1fbmE1 ARG 35 H -0.00 0.35 -0.16 -0.55 8.46 8.09 1fbmE1 ARG 35 HA -0.00 0.02 0.42 -0.75 4.34 4.03 1fbmE1 ARG 35 HB2 -0.00 -0.00 0.13 -0.04 1.90 1.99 1fbmE1 ARG 35 HB3 -0.00 0.17 0.23 -0.04 1.80 2.16 1fbmE1 ARG 35 HG2 -0.00 0.00 0.01 -0.04 1.67 1.64 1fbmE1 ARG 35 HG3 -0.00 0.03 -0.19 -0.04 1.67 1.47 1fbmE1 ARG 35 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.10 1fbmE1 ARG 35 HD3 -0.00 -0.11 -0.11 -0.04 3.22 2.96 1fbmE1 GLU 36 H -0.00 0.40 -0.17 -0.55 8.60 8.28 1fbmE1 GLU 36 HA -0.00 0.02 0.41 -0.75 4.29 3.97 1fbmE1 GLU 36 HB2 -0.00 0.11 0.16 -0.04 2.09 2.32 1fbmE1 GLU 36 HB3 -0.00 0.04 -0.04 -0.04 1.99 1.95 1fbmE1 GLU 36 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 1fbmE1 GLU 36 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.35 1fbmE1 LEU 37 H -0.00 0.33 -0.48 -0.55 8.37 7.67 1fbmE1 LEU 37 HA -0.00 0.07 0.66 -0.75 4.35 4.32 1fbmE1 LEU 37 HB2 -0.00 0.16 0.22 -0.04 1.64 1.98 1fbmE1 LEU 37 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.58 1fbmE1 LEU 37 HG -0.00 -0.04 0.06 -0.04 1.64 1.61 1fbmE1 LEU 37 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.89 1fbmE1 LEU 37 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1fbmE1 GLN 38 H -0.00 0.56 0.07 -0.55 8.47 8.55 1fbmE1 GLN 38 HA -0.00 0.04 0.48 -0.75 4.36 4.13 1fbmE1 GLN 38 HB2 -0.00 0.10 0.18 -0.04 2.15 2.39 1fbmE1 GLN 38 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.02 1fbmE1 GLN 38 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.36 1fbmE1 GLN 38 HG3 -0.00 0.25 0.08 -0.04 2.39 2.68 1fbmE1 GLN 38 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1fbmE1 GLN 38 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1fbmE1 GLU 39 H -0.00 0.53 -0.15 -0.55 8.60 8.44 1fbmE1 GLU 39 HA -0.00 0.03 0.45 -0.75 4.29 4.01 1fbmE1 GLU 39 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 1fbmE1 GLU 39 HB3 -0.00 -0.03 0.00 -0.04 1.99 1.92 1fbmE1 GLU 39 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1fbmE1 GLU 39 HG3 -0.00 0.12 0.03 -0.04 2.34 2.45 1fbmE1 THR 40 H -0.00 0.31 -0.37 -0.55 8.28 7.67 1fbmE1 THR 40 HA -0.00 0.00 0.47 -0.75 4.39 4.11 1fbmE1 THR 40 HB -0.00 0.15 0.27 -0.04 4.32 4.70 1fbmE1 THR 40 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 1fbmE1 ASN 41 H -0.00 0.44 -0.29 -0.55 8.53 8.13 1fbmE1 ASN 41 HA -0.00 0.05 0.59 -0.75 4.76 4.65 1fbmE1 ASN 41 HB2 -0.00 0.10 0.13 -0.04 2.88 3.07 1fbmE1 ASN 41 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.78 1fbmE1 ASN 41 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 1fbmE1 ASN 41 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1fbmE1 ALA 42 H -0.00 0.35 -0.21 -0.55 8.40 8.00 1fbmE1 ALA 42 HA -0.00 0.07 0.58 -0.75 4.34 4.24 1fbmE1 ALA 42 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 1fbmE1 ALA 43 H -0.00 0.59 0.00 -0.55 8.40 8.44 1fbmE1 ALA 43 HA -0.00 0.04 0.48 -0.75 4.34 4.11 1fbmE1 ALA 43 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1fbmE1 LEU 44 H -0.00 0.56 -0.07 -0.55 8.37 8.31 1fbmE1 LEU 44 HA -0.00 -0.02 0.39 -0.75 4.35 3.96 1fbmE1 LEU 44 HB2 -0.00 0.21 0.21 -0.04 1.64 2.02 1fbmE1 LEU 44 HB3 -0.00 0.05 0.07 -0.04 1.64 1.72 1fbmE1 LEU 44 HG -0.00 -0.05 0.02 -0.04 1.64 1.56 1fbmE1 LEU 44 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1fbmE1 LEU 44 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1fbmE1 GLN 45 H -0.00 0.24 -0.77 -0.55 8.47 7.39 1fbmE1 GLN 45 HA -0.00 -0.02 0.39 -0.75 4.36 3.97 1fbmE1 GLN 45 HB2 -0.00 0.33 0.29 -0.04 2.15 2.72 1fbmE1 GLN 45 HB3 -0.00 0.28 0.20 -0.04 2.02 2.45 1fbmE1 GLN 45 HG2 -0.00 -0.05 -0.08 -0.04 2.40 2.24 1fbmE1 GLN 45 HG3 -0.00 -0.06 0.10 -0.04 2.39 2.38 1fbmE1 GLN 45 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 1fbmE1 GLN 45 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1fbmE1 ASP 46 H -0.00 0.43 -0.26 -0.55 8.40 8.02 1fbmE1 ASP 46 HA -0.00 0.04 0.58 -0.75 4.63 4.50 1fbmE1 ASP 46 HB2 -0.00 0.18 0.23 -0.04 2.71 3.08 1fbmE1 ASP 46 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.61 1fbmE1 VAL 47 H -0.00 0.47 0.03 -0.55 8.24 8.19 1fbmE1 VAL 47 HA -0.01 -0.02 0.36 -0.75 4.13 3.71 1fbmE1 VAL 47 HB -0.00 0.10 0.15 -0.04 2.12 2.32 1fbmE1 VAL 47 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1fbmE1 VAL 47 HG23 -0.00 0.03 0.03 -0.04 0.95 0.96 1fbmE1 ARG 48 H -0.01 0.46 -0.44 -0.55 8.46 7.92 1fbmE1 ARG 48 HA -0.01 0.01 0.39 -0.75 4.34 3.98 1fbmE1 ARG 48 HB2 -0.01 0.13 0.13 -0.04 1.90 2.12 1fbmE1 ARG 48 HB3 -0.01 0.12 0.16 -0.04 1.80 2.03 1fbmE1 ARG 48 HG2 -0.01 -0.06 -0.04 -0.04 1.67 1.52 1fbmE1 ARG 48 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1fbmE1 ARG 48 HD2 -0.00 0.05 0.04 -0.04 3.22 3.27 1fbmE1 ARG 48 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1fbmE1 GLU 49 H -0.01 0.38 -0.03 -0.55 8.60 8.40 1fbmE1 GLU 49 HA -0.01 0.00 0.39 -0.75 4.29 3.92 1fbmE1 GLU 49 HB2 -0.01 0.15 0.23 -0.04 2.09 2.42 1fbmE1 GLU 49 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1fbmE1 GLU 49 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 1fbmE1 GLU 49 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 1fbmE1 LEU 50 H -0.01 0.52 -0.21 -0.55 8.37 8.12 1fbmE1 LEU 50 HA -0.01 0.01 0.47 -0.75 4.35 4.07 1fbmE1 LEU 50 HB2 -0.01 0.12 0.14 -0.04 1.64 1.85 1fbmE1 LEU 50 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1fbmE1 LEU 50 HG -0.00 0.05 -0.01 -0.04 1.64 1.63 1fbmE1 LEU 50 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1fbmE1 LEU 50 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1fbmE1 LEU 51 H -0.01 0.59 -0.12 -0.55 8.37 8.28 1fbmE1 LEU 51 HA -0.02 0.00 0.55 -0.75 4.35 4.13 1fbmE1 LEU 51 HB2 -0.01 0.22 0.22 -0.04 1.64 2.03 1fbmE1 LEU 51 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 1fbmE1 LEU 51 HG -0.01 0.08 0.08 -0.04 1.64 1.75 1fbmE1 LEU 51 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1fbmE1 LEU 51 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1fbmE1 ARG 52 H -0.02 0.37 -0.22 -0.55 8.46 8.04 1fbmE1 ARG 52 HA -0.03 0.04 0.50 -0.75 4.34 4.09 1fbmE1 ARG 52 HB2 -0.02 0.13 0.18 -0.04 1.90 2.16 1fbmE1 ARG 52 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.73 1fbmE1 ARG 52 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.61 1fbmE1 ARG 52 HG3 -0.02 0.15 0.01 -0.04 1.67 1.77 1fbmE1 ARG 52 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1fbmE1 ARG 52 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1fbmE1 GLN 53 H -0.03 0.42 -0.16 -0.55 8.47 8.16 1fbmE1 GLN 53 HA -0.05 0.07 0.64 -0.75 4.36 4.27 1fbmE1 GLN 53 HB2 -0.02 0.11 0.16 -0.04 2.15 2.35 1fbmE1 GLN 53 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 1fbmE1 GLN 53 HG2 -0.02 0.17 0.08 -0.04 2.40 2.60 1fbmE1 GLN 53 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1fbmE1 GLN 53 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 1fbmE1 GLN 53 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1fbmE1 GLN 54 H -0.03 0.50 -0.05 -0.55 8.47 8.34 1fbmE1 GLN 54 HA -0.03 0.03 0.41 -0.75 4.36 4.01 1fbmE1 GLN 54 HB2 -0.02 0.14 0.16 -0.04 2.15 2.39 1fbmE1 GLN 54 HB3 -0.02 0.05 0.15 -0.04 2.02 2.15 1fbmE1 GLN 54 HG2 -0.02 -0.03 -0.05 -0.04 2.40 2.26 1fbmE1 GLN 54 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.38 1fbmE1 GLN 54 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1fbmE1 GLN 54 HE22 -0.02 0.02 0.00 -0.04 7.69 7.66 1fbmE1 VAL 55 H -0.05 0.47 -0.21 -0.55 8.24 7.91 1fbmE1 VAL 55 HA -0.06 0.03 0.46 -0.75 4.13 3.81 1fbmE1 VAL 55 HB -0.06 0.10 0.13 -0.04 2.12 2.25 1fbmE1 VAL 55 HG13 -0.06 -0.02 -0.04 -0.04 0.97 0.82 1fbmE1 VAL 55 HG23 -0.03 0.06 0.09 -0.04 0.95 1.02 1fbmE1 LYS 56 H -0.11 0.28 -0.39 -0.55 8.42 7.65 1fbmE1 LYS 56 HA -0.31 0.01 0.36 -0.75 4.32 3.63 1fbmE1 LYS 56 HB2 -0.15 0.07 0.20 -0.04 1.87 1.95 1fbmE1 LYS 56 HB3 -0.13 0.20 0.28 -0.04 1.79 2.09 1fbmE1 LYS 56 HG2 -0.31 -0.01 -0.32 -0.04 1.46 0.78 1fbmE1 LYS 56 HG3 -0.40 -0.05 -0.01 -0.04 1.46 0.97 1fbmE1 LYS 56 HD2 -0.05 -0.00 0.03 -0.04 1.69 1.63 1fbmE1 LYS 56 HD3 -0.04 0.01 0.05 -0.04 1.68 1.66 1fbmE1 LYS 56 HE2 0.12 -0.01 -0.01 -0.04 2.99 3.04 1fbmE1 LYS 56 HE3 0.06 -0.01 -0.00 -0.04 2.99 2.99 1fbmE1 GLU 57 H -0.14 0.48 -0.18 -0.55 8.60 8.22 1fbmE1 GLU 57 HA -0.14 0.07 0.67 -0.75 4.29 4.13 1fbmE1 GLU 57 HB2 0.04 -0.04 0.06 -0.04 2.09 2.10 1fbmE1 GLU 57 HB3 0.01 0.01 0.07 -0.04 1.99 2.03 1fbmE1 GLU 57 HG2 -0.05 0.19 0.17 -0.04 2.34 2.61 1fbmE1 GLU 57 HG3 -0.02 0.00 -0.06 -0.04 2.34 2.22 1fbmE1 ILE 58 H -0.08 0.45 -0.16 -0.55 8.25 7.90 1fbmE1 ILE 58 HA -0.01 0.03 0.53 -0.75 4.18 3.98 1fbmE1 ILE 58 HB -0.05 0.09 0.28 -0.04 1.89 2.16 1fbmE1 ILE 58 HG12 -0.03 0.25 0.12 -0.04 1.49 1.79 1fbmE1 ILE 58 HG13 -0.02 -0.05 0.01 -0.04 1.21 1.10 1fbmE1 ILE 58 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1fbmE1 ILE 58 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.85 1fbmE1 THR 59 H -0.13 0.63 -0.15 -0.55 8.28 8.08 1fbmE1 THR 59 HA -0.00 0.02 0.40 -0.75 4.39 4.06 1fbmE1 THR 59 HB -0.09 0.06 0.10 -0.04 4.32 4.36 1fbmE1 THR 59 HG23 -0.26 0.08 0.00 -0.04 1.22 1.00 1fbmE1 PHE 60 H -0.05 0.24 -0.35 -0.55 8.34 7.63 1fbmE1 PHE 60 HA 0.00 0.06 0.54 -0.75 4.62 4.47 1fbmE1 PHE 60 HB2 0.00 0.08 0.18 -0.04 3.15 3.36 1fbmE1 PHE 60 HB3 0.00 -0.03 0.01 -0.04 3.06 3.00 1fbmE1 PHE 60 HD2 0.00 -0.04 -0.05 -0.04 7.28 7.16 1fbmE1 PHE 60 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 1fbmE1 PHE 60 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.25 1fbmE1 LEU 61 H 0.10 0.47 -0.23 -0.55 8.37 8.17 1fbmE1 LEU 61 HA 0.07 0.02 0.45 -0.75 4.35 4.13 1fbmE1 LEU 61 HB2 0.05 0.06 0.16 -0.04 1.64 1.87 1fbmE1 LEU 61 HB3 0.03 0.20 0.20 -0.04 1.64 2.03 1fbmE1 LEU 61 HG 0.02 -0.02 -0.06 -0.04 1.64 1.54 1fbmE1 LEU 61 HD13 0.03 -0.01 0.06 -0.04 0.93 0.96 1fbmE1 LEU 61 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 1fbmE1 LYS 62 H 0.06 0.28 -0.37 -0.55 8.42 7.84 1fbmE1 LYS 62 HA 0.03 0.05 0.47 -0.75 4.32 4.11 1fbmE1 LYS 62 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 1fbmE1 LYS 62 HB3 0.04 0.13 0.24 -0.04 1.79 2.17 1fbmE1 LYS 62 HG2 0.02 -0.03 -0.15 -0.04 1.46 1.26 1fbmE1 LYS 62 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1fbmE1 LYS 62 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 1fbmE1 LYS 62 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 1fbmE1 LYS 62 HE2 0.03 0.10 0.11 -0.04 2.99 3.18 1fbmE1 LYS 62 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1fbmE1 ASN 63 H 0.08 0.56 0.03 -0.55 8.53 8.65 1fbmE1 ASN 63 HA 0.04 -0.03 0.26 -0.75 4.76 4.28 1fbmE1 ASN 63 HB2 0.10 0.09 0.13 -0.04 2.88 3.17 1fbmE1 ASN 63 HB3 0.04 -0.04 0.07 -0.04 2.79 2.82 1fbmE1 ASN 63 HD21 0.13 -0.04 0.02 -0.04 7.03 7.10 1fbmE1 ASN 63 HD22 0.13 -0.02 0.03 -0.04 7.74 7.83 1fbmE1 THR 64 H 0.05 0.21 -0.99 -0.55 8.28 7.01 1fbmE1 THR 64 HA 0.01 0.03 0.53 -0.75 4.39 4.21 1fbmE1 THR 64 HB 0.03 0.14 0.13 -0.04 4.32 4.58 1fbmE1 THR 64 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1fbmE1 VAL 65 H 0.02 0.57 0.11 -0.55 8.24 8.39 1fbmE1 VAL 65 HA 0.01 0.01 0.50 -0.75 4.13 3.90 1fbmE1 VAL 65 HB 0.01 0.03 0.09 -0.04 2.12 2.21 1fbmE1 VAL 65 HG13 0.01 -0.02 0.09 -0.04 0.97 1.01 1fbmE1 VAL 65 HG23 0.02 0.11 0.16 -0.04 0.95 1.20 1fbmE1 MET 66 H 0.02 0.33 -0.35 -0.55 8.47 7.93 1fbmE1 MET 66 HA 0.01 0.08 0.43 -0.75 4.52 4.28 1fbmE1 MET 66 HB2 0.01 0.09 0.02 -0.04 2.15 2.23 1fbmE1 MET 66 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.94 1fbmE1 MET 66 HG2 0.01 -0.02 -0.07 -0.04 2.63 2.51 1fbmE1 MET 66 HG3 0.02 0.14 -0.27 -0.04 2.56 2.41 1fbmE1 MET 66 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 1fbmE1 GLU 67 H 0.01 0.36 -0.15 -0.55 8.60 8.27 1fbmE1 GLU 67 HA 0.00 0.13 0.62 -0.75 4.29 4.29 1fbmE1 GLU 67 HB2 -0.00 0.08 0.11 -0.04 2.09 2.23 1fbmE1 GLU 67 HB3 -0.00 -0.06 0.18 -0.04 1.99 2.07 1fbmE1 GLU 67 HG2 0.00 0.14 0.06 -0.04 2.34 2.51 1fbmE1 GLU 67 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 1fbmE1 CYS 68 H 0.00 0.25 -0.90 -0.55 8.50 7.30 1fbmE1 CYS 68 HA 0.00 0.04 0.59 -0.75 4.58 4.45 1fbmE1 CYS 68 HB2 0.00 0.22 0.15 -0.04 2.97 3.30 1fbmE1 CYS 68 HB3 0.00 0.30 0.22 -0.04 2.97 3.45 1fbmE1 ASP 69 H -0.00 0.24 0.20 -0.55 8.40 8.30 1fbmE1 ASP 69 HA 0.00 0.02 0.20 -0.75 4.63 4.10 1fbmE1 ASP 69 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.72 1fbmE1 ASP 69 HB3 -0.00 0.04 0.16 -0.04 2.70 2.85 1fbmE1 ALA 70 H 0.00 0.05 -0.76 -0.55 8.40 7.14 1fbmE1 ALA 70 HA 0.00 0.16 0.73 -0.75 4.34 4.48 1fbmE1 ALA 70 HB3 0.00 -0.01 0.03 -0.04 1.41 1.40 1fbmE1 CYS 71 H 0.00 0.40 0.12 -0.55 8.50 8.47 1fbmE1 CYS 71 HA 0.00 0.10 0.60 -0.75 4.58 4.53 1fbmE1 CYS 71 HB2 0.00 0.19 0.14 -0.04 2.97 3.27 1fbmE1 CYS 71 HB3 0.00 -0.05 0.19 -0.04 2.97 3.07 1fbmE1 GLY 72 H 0.00 0.10 -0.77 -0.55 8.43 7.21 1fbmE1 GLY 72 HA2 0.00 0.08 0.16 -0.51 4.01 3.74 1fbmE1 GLY 72 HA3 0.00 0.10 0.11 -0.51 4.01 3.71