============================================================================= 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. TYR 29 0.840 48.940 28.956 -15.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fr3D1 MET 1 HA -0.00 -0.10 0.20 -0.75 4.52 3.86 1fr3D1 MET 1 HB2 -0.00 -0.03 -0.05 -0.04 2.15 2.03 1fr3D1 MET 1 HB3 -0.00 0.06 -0.02 -0.04 2.03 2.03 1fr3D1 MET 1 HG2 -0.00 -0.02 0.03 -0.04 2.63 2.60 1fr3D1 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 1fr3D1 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.03 1fr3D1 LYS 2 H -0.00 0.03 0.09 -0.55 8.42 7.98 1fr3D1 LYS 2 HA -0.00 0.14 0.60 -0.75 4.32 4.30 1fr3D1 LYS 2 HB2 -0.00 -0.05 0.05 -0.04 1.87 1.83 1fr3D1 LYS 2 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.76 1fr3D1 LYS 2 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 1fr3D1 LYS 2 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.39 1fr3D1 LYS 2 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1fr3D1 LYS 2 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1fr3D1 LYS 2 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1fr3D1 LYS 2 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1fr3D1 ILE 3 H -0.00 0.24 0.12 -0.55 8.25 8.05 1fr3D1 ILE 3 HA -0.00 0.11 0.82 -0.75 4.18 4.35 1fr3D1 ILE 3 HB -0.01 0.08 0.03 -0.04 1.89 1.95 1fr3D1 ILE 3 HG12 -0.01 -0.00 -0.17 -0.04 1.49 1.27 1fr3D1 ILE 3 HG13 -0.01 0.08 -0.45 -0.04 1.21 0.79 1fr3D1 ILE 3 HG23 -0.01 -0.06 -0.11 -0.04 0.93 0.71 1fr3D1 ILE 3 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 1fr3D1 SER 4 H -0.00 0.13 0.09 -0.55 8.46 8.13 1fr3D1 SER 4 HA -0.00 0.13 0.31 -0.75 4.49 4.17 1fr3D1 SER 4 HB2 -0.00 0.00 0.05 -0.04 3.95 3.95 1fr3D1 SER 4 HB3 -0.00 0.04 0.08 -0.04 3.93 4.00 1fr3D1 GLY 5 H -0.01 0.02 -0.19 -0.55 8.43 7.71 1fr3D1 GLY 5 HA2 -0.01 -0.19 0.38 -0.51 4.01 3.69 1fr3D1 GLY 5 HA3 -0.01 0.02 0.14 -0.51 4.01 3.65 1fr3D1 ARG 6 H -0.00 -0.16 0.33 -0.55 8.46 8.08 1fr3D1 ARG 6 HA -0.00 0.20 0.43 -0.75 4.34 4.21 1fr3D1 ARG 6 HB2 0.00 -0.10 0.17 -0.04 1.90 1.93 1fr3D1 ARG 6 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 1fr3D1 ARG 6 HG2 -0.00 0.05 0.21 -0.04 1.67 1.88 1fr3D1 ARG 6 HG3 0.00 -0.05 0.11 -0.04 1.67 1.69 1fr3D1 ARG 6 HD2 0.00 -0.05 0.06 -0.04 3.22 3.19 1fr3D1 ARG 6 HD3 0.00 -0.02 0.08 -0.04 3.22 3.24 1fr3D1 ASN 7 H -0.01 0.32 -0.04 -0.55 8.53 8.26 1fr3D1 ASN 7 HA -0.00 0.15 0.80 -0.75 4.76 4.96 1fr3D1 ASN 7 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.97 1fr3D1 ASN 7 HB3 -0.01 0.02 -0.06 -0.04 2.79 2.70 1fr3D1 ASN 7 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.88 1fr3D1 ASN 7 HD22 -0.00 0.20 -0.22 -0.04 7.74 7.67 1fr3D1 LYS 8 H -0.01 0.27 0.19 -0.55 8.42 8.31 1fr3D1 LYS 8 HA -0.05 0.28 0.92 -0.75 4.32 4.71 1fr3D1 LYS 8 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 1fr3D1 LYS 8 HB3 -0.03 -0.04 -0.07 -0.04 1.79 1.61 1fr3D1 LYS 8 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.32 1fr3D1 LYS 8 HG3 -0.02 0.01 -0.12 -0.04 1.46 1.29 1fr3D1 LYS 8 HD2 -0.01 -0.01 -0.54 -0.04 1.69 1.08 1fr3D1 LYS 8 HD3 -0.01 0.03 -0.10 -0.04 1.68 1.56 1fr3D1 LYS 8 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1fr3D1 LYS 8 HE3 -0.01 -0.08 -0.09 -0.04 2.99 2.78 1fr3D1 LEU 9 H -0.15 0.69 0.18 -0.55 8.37 8.54 1fr3D1 LEU 9 HA -0.34 0.16 0.88 -0.75 4.35 4.29 1fr3D1 LEU 9 HB2 -0.49 -0.13 0.11 -0.04 1.64 1.09 1fr3D1 LEU 9 HB3 -1.64 0.03 -0.06 -0.04 1.64 -0.07 1fr3D1 LEU 9 HG -0.18 0.10 -0.34 -0.04 1.64 1.18 1fr3D1 LEU 9 HD13 -0.15 -0.01 -0.16 -0.04 0.93 0.56 1fr3D1 LEU 9 HD23 -0.04 0.06 -0.34 -0.04 0.89 0.53 1fr3D1 GLU 10 H 0.02 0.19 0.08 -0.55 8.60 8.34 1fr3D1 GLU 10 HA -0.03 0.17 0.74 -0.75 4.29 4.41 1fr3D1 GLU 10 HB2 0.11 -0.03 0.22 -0.04 2.09 2.34 1fr3D1 GLU 10 HB3 0.05 0.05 0.08 -0.04 1.99 2.13 1fr3D1 GLU 10 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 1fr3D1 GLU 10 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 1fr3D1 ALA 11 H -0.03 0.63 0.46 -0.55 8.40 8.91 1fr3D1 ALA 11 HA 0.12 0.18 1.02 -0.75 4.34 4.91 1fr3D1 ALA 11 HB3 -0.04 -0.04 -0.11 -0.04 1.41 1.17 1fr3D1 THR 12 H 0.05 0.44 0.35 -0.55 8.28 8.57 1fr3D1 THR 12 HA 0.01 0.34 1.04 -0.75 4.39 5.03 1fr3D1 THR 12 HB 0.03 -0.12 0.11 -0.04 4.32 4.29 1fr3D1 THR 12 HG23 0.01 0.07 -0.15 -0.04 1.22 1.12 1fr3D1 VAL 13 H 0.01 0.71 0.17 -0.55 8.24 8.58 1fr3D1 VAL 13 HA 0.00 0.08 0.59 -0.75 4.13 4.05 1fr3D1 VAL 13 HB 0.00 -0.04 0.12 -0.04 2.12 2.16 1fr3D1 VAL 13 HG13 0.00 -0.01 -0.33 -0.04 0.97 0.59 1fr3D1 VAL 13 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.82 1fr3D1 LYS 14 H 0.01 0.79 0.50 -0.55 8.42 9.16 1fr3D1 LYS 14 HA 0.01 0.15 0.90 -0.75 4.32 4.63 1fr3D1 LYS 14 HB2 0.01 0.01 -0.06 -0.04 1.87 1.78 1fr3D1 LYS 14 HB3 0.01 -0.01 -0.06 -0.04 1.79 1.68 1fr3D1 LYS 14 HG2 0.01 0.03 -0.13 -0.04 1.46 1.34 1fr3D1 LYS 14 HG3 0.02 -0.05 -0.19 -0.04 1.46 1.20 1fr3D1 LYS 14 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 1fr3D1 LYS 14 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.50 1fr3D1 LYS 14 HE2 0.02 0.07 -0.38 -0.04 2.99 2.65 1fr3D1 LYS 14 HE3 0.01 -0.01 -0.17 -0.04 2.99 2.79 1fr3D1 GLU 15 H 0.00 0.39 0.32 -0.55 8.60 8.77 1fr3D1 GLU 15 HA 0.00 0.15 0.69 -0.75 4.29 4.38 1fr3D1 GLU 15 HB2 0.00 0.12 -0.18 -0.04 2.09 1.99 1fr3D1 GLU 15 HB3 0.00 -0.08 -0.01 -0.04 1.99 1.86 1fr3D1 GLU 15 HG2 0.00 -0.02 -0.32 -0.04 2.34 1.95 1fr3D1 GLU 15 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 1fr3D1 ILE 16 H 0.00 0.29 0.16 -0.55 8.25 8.15 1fr3D1 ILE 16 HA 0.00 0.36 1.02 -0.75 4.18 4.80 1fr3D1 ILE 16 HB 0.00 0.01 0.05 -0.04 1.89 1.91 1fr3D1 ILE 16 HG12 -0.00 0.02 -0.13 -0.04 1.49 1.34 1fr3D1 ILE 16 HG13 0.00 -0.15 -0.58 -0.04 1.21 0.44 1fr3D1 ILE 16 HG23 -0.00 0.00 -0.21 -0.04 0.93 0.68 1fr3D1 ILE 16 HD13 -0.00 0.00 -0.34 -0.04 0.88 0.50 1fr3D1 VAL 17 H -0.00 0.57 0.27 -0.55 8.24 8.53 1fr3D1 VAL 17 HA 0.00 0.19 0.94 -0.75 4.13 4.51 1fr3D1 VAL 17 HB 0.00 -0.09 0.18 -0.04 2.12 2.17 1fr3D1 VAL 17 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1fr3D1 VAL 17 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 1fr3D1 LYS 18 H -0.00 0.22 0.13 -0.55 8.42 8.22 1fr3D1 LYS 18 HA -0.00 0.09 1.00 -0.75 4.32 4.66 1fr3D1 LYS 18 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 1fr3D1 LYS 18 HB3 -0.00 0.09 0.01 -0.04 1.79 1.84 1fr3D1 LYS 18 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.26 1fr3D1 LYS 18 HG3 -0.00 -0.03 -0.16 -0.04 1.46 1.22 1fr3D1 LYS 18 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1fr3D1 LYS 18 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1fr3D1 LYS 18 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1fr3D1 LYS 18 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1fr3D1 GLY 19 H -0.00 0.59 0.29 -0.55 8.43 8.76 1fr3D1 GLY 19 HA2 -0.00 0.19 0.80 -0.51 4.01 4.49 1fr3D1 GLY 19 HA3 -0.00 -0.08 0.40 -0.51 4.01 3.82 1fr3D1 THR 20 H -0.00 0.10 0.18 -0.55 8.28 8.01 1fr3D1 THR 20 HA -0.00 0.19 0.44 -0.75 4.39 4.26 1fr3D1 THR 20 HB -0.00 -0.04 0.07 -0.04 4.32 4.30 1fr3D1 THR 20 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 1fr3D1 VAL 21 H -0.00 -0.12 0.04 -0.55 8.24 7.61 1fr3D1 VAL 21 HA -0.00 0.21 0.92 -0.75 4.13 4.50 1fr3D1 VAL 21 HB -0.00 -0.05 0.11 -0.04 2.12 2.13 1fr3D1 VAL 21 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 1fr3D1 VAL 21 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 1fr3D1 MET 22 H -0.00 -0.04 0.14 -0.55 8.47 8.02 1fr3D1 MET 22 HA -0.00 0.21 0.96 -0.75 4.52 4.94 1fr3D1 MET 22 HB2 -0.00 -0.05 0.02 -0.04 2.15 2.08 1fr3D1 MET 22 HB3 -0.00 0.11 0.00 -0.04 2.03 2.10 1fr3D1 MET 22 HG2 -0.00 -0.11 -0.08 -0.04 2.63 2.40 1fr3D1 MET 22 HG3 -0.00 0.06 -0.06 -0.04 2.56 2.52 1fr3D1 MET 22 HE3 -0.00 0.04 -0.26 -0.04 2.10 1.83 1fr3D1 ALA 23 H -0.00 0.79 0.34 -0.55 8.40 8.98 1fr3D1 ALA 23 HA -0.00 0.25 1.08 -0.75 4.34 4.91 1fr3D1 ALA 23 HB3 -0.00 -0.00 -0.14 -0.04 1.41 1.22 1fr3D1 LYS 24 H -0.00 0.62 0.35 -0.55 8.42 8.83 1fr3D1 LYS 24 HA -0.00 0.26 0.98 -0.75 4.32 4.81 1fr3D1 LYS 24 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 1fr3D1 LYS 24 HB3 0.00 -0.07 0.19 -0.04 1.79 1.87 1fr3D1 LYS 24 HG2 0.00 -0.03 -0.36 -0.04 1.46 1.03 1fr3D1 LYS 24 HG3 0.00 0.05 -0.06 -0.04 1.46 1.41 1fr3D1 LYS 24 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 1fr3D1 LYS 24 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 1fr3D1 LYS 24 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1fr3D1 LYS 24 HE3 0.00 -0.03 -0.12 -0.04 2.99 2.79 1fr3D1 ILE 25 H -0.00 0.76 0.32 -0.55 8.25 8.78 1fr3D1 ILE 25 HA -0.00 0.24 1.03 -0.75 4.18 4.70 1fr3D1 ILE 25 HB -0.01 -0.10 0.14 -0.04 1.89 1.88 1fr3D1 ILE 25 HG12 -0.01 0.04 -0.17 -0.04 1.49 1.31 1fr3D1 ILE 25 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.03 1fr3D1 ILE 25 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.72 1fr3D1 ILE 25 HD13 -0.00 0.02 -0.29 -0.04 0.88 0.56 1fr3D1 VAL 26 H 0.00 0.71 0.28 -0.55 8.24 8.68 1fr3D1 VAL 26 HA 0.00 0.30 1.02 -0.75 4.13 4.70 1fr3D1 VAL 26 HB 0.01 -0.13 0.17 -0.04 2.12 2.12 1fr3D1 VAL 26 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 1fr3D1 VAL 26 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 1fr3D1 MET 27 H 0.01 0.71 0.38 -0.55 8.47 9.02 1fr3D1 MET 27 HA 0.01 0.16 1.13 -0.75 4.52 5.07 1fr3D1 MET 27 HB2 0.00 -0.07 -0.09 -0.04 2.15 1.95 1fr3D1 MET 27 HB3 0.01 0.04 -0.09 -0.04 2.03 1.95 1fr3D1 MET 27 HG2 -0.00 0.02 -0.39 -0.04 2.63 2.22 1fr3D1 MET 27 HG3 -0.00 -0.07 -0.70 -0.04 2.56 1.74 1fr3D1 MET 27 HE3 -0.02 0.02 -0.20 -0.04 2.10 1.85 1fr3D1 ASP 28 H 0.04 0.67 0.36 -0.55 8.40 8.91 1fr3D1 ASP 28 HA 0.05 0.23 0.91 -0.75 4.63 5.07 1fr3D1 ASP 28 HB2 0.03 0.04 -0.02 -0.04 2.71 2.71 1fr3D1 ASP 28 HB3 0.04 0.01 0.12 -0.04 2.70 2.83 1fr3D1 TYR 29 H 0.12 0.70 0.13 -0.55 8.29 8.69 1fr3D1 TYR 29 HA 0.00 0.18 0.91 -0.75 4.56 4.90 1fr3D1 TYR 29 HB2 0.00 -0.03 -0.24 -0.04 3.06 2.75 1fr3D1 TYR 29 HB3 0.00 0.06 0.06 -0.04 2.98 3.06 1fr3D1 TYR 29 HD2 0.00 0.11 -0.05 -0.04 7.15 7.17 1fr3D1 TYR 29 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1fr3D1 LYS 30 H 0.01 0.24 0.07 -0.55 8.42 8.18 1fr3D1 LYS 30 HA -0.07 0.04 0.32 -0.75 4.32 3.86 1fr3D1 LYS 30 HB2 -0.45 0.09 -0.13 -0.04 1.87 1.33 1fr3D1 LYS 30 HB3 -0.17 0.02 0.21 -0.04 1.79 1.81 1fr3D1 LYS 30 HG2 -0.09 0.01 0.09 -0.04 1.46 1.43 1fr3D1 LYS 30 HG3 -0.25 0.01 0.01 -0.04 1.46 1.19 1fr3D1 LYS 30 HD2 -0.14 -0.00 0.04 -0.04 1.69 1.55 1fr3D1 LYS 30 HD3 -0.08 0.01 0.03 -0.04 1.68 1.60 1fr3D1 LYS 30 HE2 -0.42 0.00 -0.01 -0.04 2.99 2.53 1fr3D1 LYS 30 HE3 -0.42 0.01 -0.02 -0.04 2.99 2.51 1fr3D1 GLY 31 H -0.01 0.01 -0.34 -0.55 8.43 7.54 1fr3D1 GLY 31 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 1fr3D1 GLY 31 HA3 -0.03 0.18 0.64 -0.51 4.01 4.29 1fr3D1 THR 32 H -0.01 0.55 -0.30 -0.55 8.28 7.96 1fr3D1 THR 32 HA 0.01 0.14 0.86 -0.75 4.39 4.65 1fr3D1 THR 32 HB 0.04 0.08 0.07 -0.04 4.32 4.46 1fr3D1 THR 32 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 1fr3D1 GLU 33 H 0.02 0.15 0.16 -0.55 8.60 8.39 1fr3D1 GLU 33 HA 0.04 0.25 0.78 -0.75 4.29 4.61 1fr3D1 GLU 33 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1fr3D1 GLU 33 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 1fr3D1 GLU 33 HG2 0.02 0.00 -0.22 -0.04 2.34 2.10 1fr3D1 GLU 33 HG3 0.02 0.09 0.07 -0.04 2.34 2.47 1fr3D1 LEU 34 H 0.04 0.67 0.38 -0.55 8.37 8.91 1fr3D1 LEU 34 HA 0.03 0.19 0.90 -0.75 4.35 4.71 1fr3D1 LEU 34 HB2 0.01 -0.09 -0.04 -0.04 1.64 1.48 1fr3D1 LEU 34 HB3 -0.00 0.00 -0.03 -0.04 1.64 1.57 1fr3D1 LEU 34 HG 0.10 0.05 -0.24 -0.04 1.64 1.51 1fr3D1 LEU 34 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.59 1fr3D1 LEU 34 HD23 0.09 0.04 -0.19 -0.04 0.89 0.79 1fr3D1 VAL 35 H 0.01 0.26 0.13 -0.55 8.24 8.08 1fr3D1 VAL 35 HA 0.00 0.28 1.01 -0.75 4.13 4.67 1fr3D1 VAL 35 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 1fr3D1 VAL 35 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 1fr3D1 VAL 35 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.70 1fr3D1 ALA 36 H -0.00 0.64 0.30 -0.55 8.40 8.79 1fr3D1 ALA 36 HA -0.01 0.20 0.98 -0.75 4.34 4.75 1fr3D1 ALA 36 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 1fr3D1 ALA 37 H -0.01 0.24 0.14 -0.55 8.40 8.22 1fr3D1 ALA 37 HA -0.00 0.36 1.07 -0.75 4.34 5.02 1fr3D1 ALA 37 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1fr3D1 ILE 38 H -0.00 0.55 0.27 -0.55 8.25 8.51 1fr3D1 ILE 38 HA -0.01 0.19 0.88 -0.75 4.18 4.50 1fr3D1 ILE 38 HB -0.01 -0.08 0.15 -0.04 1.89 1.91 1fr3D1 ILE 38 HG12 -0.01 0.04 -0.10 -0.04 1.49 1.38 1fr3D1 ILE 38 HG13 -0.00 0.09 -0.31 -0.04 1.21 0.95 1fr3D1 ILE 38 HG23 -0.01 0.00 -0.20 -0.04 0.93 0.68 1fr3D1 ILE 38 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 1fr3D1 THR 39 H -0.00 0.12 0.18 -0.55 8.28 8.03 1fr3D1 THR 39 HA -0.00 0.25 0.78 -0.75 4.39 4.67 1fr3D1 THR 39 HB -0.00 0.02 0.21 -0.04 4.32 4.51 1fr3D1 THR 39 HG23 -0.00 0.04 0.08 -0.04 1.22 1.29 1fr3D1 ILE 40 H -0.00 0.70 0.21 -0.55 8.25 8.61 1fr3D1 ILE 40 HA -0.00 0.06 0.37 -0.75 4.18 3.85 1fr3D1 ILE 40 HB -0.00 0.03 -0.03 -0.04 1.89 1.84 1fr3D1 ILE 40 HG12 -0.00 0.11 0.03 -0.04 1.49 1.58 1fr3D1 ILE 40 HG13 -0.00 -0.07 -0.07 -0.04 1.21 1.03 1fr3D1 ILE 40 HG23 -0.00 0.06 -0.35 -0.04 0.93 0.60 1fr3D1 ILE 40 HD13 -0.00 0.04 -0.09 -0.04 0.88 0.79 1fr3D1 ASP 41 H -0.00 0.12 -0.15 -0.55 8.40 7.82 1fr3D1 ASP 41 HA -0.00 0.12 0.36 -0.75 4.63 4.35 1fr3D1 ASP 41 HB2 -0.00 -0.06 0.04 -0.04 2.71 2.65 1fr3D1 ASP 41 HB3 -0.00 0.07 0.03 -0.04 2.70 2.75 1fr3D1 SER 42 H -0.00 0.10 -0.35 -0.55 8.46 7.66 1fr3D1 SER 42 HA -0.00 0.08 0.46 -0.75 4.49 4.27 1fr3D1 SER 42 HB2 -0.01 0.12 0.06 -0.04 3.95 4.09 1fr3D1 SER 42 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 1fr3D1 VAL 43 H -0.00 0.32 -0.20 -0.55 8.24 7.81 1fr3D1 VAL 43 HA -0.00 0.01 0.38 -0.75 4.13 3.76 1fr3D1 VAL 43 HB -0.00 0.11 0.12 -0.04 2.12 2.31 1fr3D1 VAL 43 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1fr3D1 VAL 43 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 1fr3D1 ALA 44 H -0.00 0.48 -0.25 -0.55 8.40 8.08 1fr3D1 ALA 44 HA -0.00 0.07 0.38 -0.75 4.34 4.03 1fr3D1 ALA 44 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1fr3D1 ASP 45 H -0.00 0.51 -0.01 -0.55 8.40 8.34 1fr3D1 ASP 45 HA -0.00 0.04 0.46 -0.75 4.63 4.37 1fr3D1 ASP 45 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 1fr3D1 ASP 45 HB3 -0.00 -0.03 0.16 -0.04 2.70 2.79 1fr3D1 LEU 46 H -0.00 0.58 -0.11 -0.55 8.37 8.29 1fr3D1 LEU 46 HA -0.00 0.08 0.53 -0.75 4.35 4.20 1fr3D1 LEU 46 HB2 -0.01 0.09 0.07 -0.04 1.64 1.75 1fr3D1 LEU 46 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 1fr3D1 LEU 46 HG -0.01 0.02 0.01 -0.04 1.64 1.62 1fr3D1 LEU 46 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1fr3D1 LEU 46 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1fr3D1 ASP 47 H -0.00 0.10 -0.70 -0.55 8.40 7.24 1fr3D1 ASP 47 HA -0.00 0.03 0.32 -0.75 4.63 4.22 1fr3D1 ASP 47 HB2 -0.00 0.09 -0.07 -0.04 2.71 2.69 1fr3D1 ASP 47 HB3 -0.00 0.05 0.07 -0.04 2.70 2.79 1fr3D1 LEU 48 H -0.00 0.27 -0.04 -0.55 8.37 8.06 1fr3D1 LEU 48 HA -0.00 0.09 0.38 -0.75 4.35 4.07 1fr3D1 LEU 48 HB2 -0.00 -0.07 0.01 -0.04 1.64 1.53 1fr3D1 LEU 48 HB3 -0.00 -0.03 -0.12 -0.04 1.64 1.45 1fr3D1 LEU 48 HG -0.00 0.02 -0.09 -0.04 1.64 1.52 1fr3D1 LEU 48 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1fr3D1 LEU 48 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 1fr3D1 VAL 49 H -0.00 0.22 0.19 -0.55 8.24 8.10 1fr3D1 VAL 49 HA 0.00 0.15 0.68 -0.75 4.13 4.21 1fr3D1 VAL 49 HB 0.00 0.02 0.09 -0.04 2.12 2.19 1fr3D1 VAL 49 HG13 -0.00 0.04 -0.22 -0.04 0.97 0.75 1fr3D1 VAL 49 HG23 0.00 0.04 -0.12 -0.04 0.95 0.83 1fr3D1 PRO 50 HA 0.00 -0.01 0.17 -0.51 4.44 4.09 1fr3D1 PRO 50 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1fr3D1 PRO 50 HB3 0.00 0.23 -0.06 -0.04 2.02 2.15 1fr3D1 PRO 50 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 1fr3D1 PRO 50 HG3 0.00 -0.07 -0.04 -0.04 2.03 1.88 1fr3D1 PRO 50 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 1fr3D1 PRO 50 HD3 0.00 0.13 0.12 -0.04 3.65 3.86 1fr3D1 GLY 51 H 0.01 0.72 0.29 -0.55 8.43 8.90 1fr3D1 GLY 51 HA2 0.01 -0.02 0.39 -0.51 4.01 3.87 1fr3D1 GLY 51 HA3 0.00 0.14 0.75 -0.51 4.01 4.39 1fr3D1 ASP 52 H 0.00 0.47 -0.13 -0.55 8.40 8.20 1fr3D1 ASP 52 HA 0.00 0.05 0.43 -0.75 4.63 4.35 1fr3D1 ASP 52 HB2 0.00 -0.05 0.10 -0.04 2.71 2.72 1fr3D1 ASP 52 HB3 -0.00 0.10 -0.12 -0.04 2.70 2.63 1fr3D1 LYS 53 H 0.00 0.13 0.24 -0.55 8.42 8.24 1fr3D1 LYS 53 HA 0.01 0.21 0.87 -0.75 4.32 4.65 1fr3D1 LYS 53 HB2 0.00 -0.04 0.19 -0.04 1.87 1.99 1fr3D1 LYS 53 HB3 0.01 0.03 0.09 -0.04 1.79 1.87 1fr3D1 LYS 53 HG2 0.01 0.01 0.10 -0.04 1.46 1.54 1fr3D1 LYS 53 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1fr3D1 LYS 53 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1fr3D1 LYS 53 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 1fr3D1 LYS 53 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1fr3D1 LYS 53 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 1fr3D1 VAL 54 H -0.00 0.67 0.34 -0.55 8.24 8.70 1fr3D1 VAL 54 HA -0.01 0.20 0.78 -0.75 4.13 4.35 1fr3D1 VAL 54 HB -0.02 -0.01 -0.04 -0.04 2.12 2.01 1fr3D1 VAL 54 HG13 -0.01 0.02 -0.35 -0.04 0.97 0.59 1fr3D1 VAL 54 HG23 -0.02 -0.02 -0.34 -0.04 0.95 0.52 1fr3D1 THR 55 H -0.03 0.22 0.09 -0.55 8.28 8.02 1fr3D1 THR 55 HA -0.06 0.25 0.97 -0.75 4.39 4.80 1fr3D1 THR 55 HB -0.03 -0.01 0.07 -0.04 4.32 4.31 1fr3D1 THR 55 HG23 -0.05 0.00 -0.26 -0.04 1.22 0.87 1fr3D1 ALA 56 H -0.14 0.66 0.23 -0.55 8.40 8.60 1fr3D1 ALA 56 HA -0.06 0.07 0.64 -0.75 4.34 4.24 1fr3D1 ALA 56 HB3 -0.12 -0.00 -0.00 -0.04 1.41 1.24 1fr3D1 LEU 57 H -0.04 0.17 0.15 -0.55 8.37 8.10 1fr3D1 LEU 57 HA -0.04 0.48 1.00 -0.75 4.35 5.03 1fr3D1 LEU 57 HB2 -0.03 0.06 -0.18 -0.04 1.64 1.45 1fr3D1 LEU 57 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 1fr3D1 LEU 57 HG -0.02 -0.10 -0.38 -0.04 1.64 1.10 1fr3D1 LEU 57 HD13 -0.02 0.08 -0.17 -0.04 0.93 0.77 1fr3D1 LEU 57 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1fr3D1 VAL 58 H -0.03 0.62 0.18 -0.55 8.24 8.46 1fr3D1 VAL 58 HA -0.02 0.14 0.94 -0.75 4.13 4.44 1fr3D1 VAL 58 HB -0.02 -0.03 -0.02 -0.04 2.12 2.02 1fr3D1 VAL 58 HG13 -0.01 0.05 -0.18 -0.04 0.97 0.80 1fr3D1 VAL 58 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.60 1fr3D1 LYS 59 H -0.01 0.18 0.11 -0.55 8.42 8.15 1fr3D1 LYS 59 HA -0.01 -0.05 0.58 -0.75 4.32 4.09 1fr3D1 LYS 59 HB2 -0.01 0.08 0.12 -0.04 1.87 2.03 1fr3D1 LYS 59 HB3 -0.00 0.02 0.09 -0.04 1.79 1.85 1fr3D1 LYS 59 HG2 -0.00 -0.20 -0.01 -0.04 1.46 1.21 1fr3D1 LYS 59 HG3 -0.00 0.01 0.07 -0.04 1.46 1.49 1fr3D1 LYS 59 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 1fr3D1 LYS 59 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 1fr3D1 LYS 59 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1fr3D1 LYS 59 HE3 -0.00 0.06 -0.01 -0.04 2.99 3.00 1fr3D1 ALA 60 H -0.00 0.10 0.26 -0.55 8.40 8.21 1fr3D1 ALA 60 HA 0.00 0.15 0.39 -0.75 4.34 4.12 1fr3D1 ALA 60 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1fr3D1 THR 61 H -0.00 0.01 -0.24 -0.55 8.28 7.50 1fr3D1 THR 61 HA 0.00 0.16 0.39 -0.75 4.39 4.18 1fr3D1 THR 61 HB -0.00 0.05 0.06 -0.04 4.32 4.40 1fr3D1 THR 61 HG23 -0.00 0.00 0.02 -0.04 1.22 1.20 1fr3D1 GLU 62 H -0.00 0.43 -0.52 -0.55 8.60 7.97 1fr3D1 GLU 62 HA -0.00 0.19 0.84 -0.75 4.29 4.57 1fr3D1 GLU 62 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 1fr3D1 GLU 62 HB3 -0.00 -0.00 0.17 -0.04 1.99 2.11 1fr3D1 GLU 62 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 1fr3D1 GLU 62 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 1fr3D1 MET 63 H 0.00 0.39 -0.26 -0.55 8.47 8.05 1fr3D1 MET 63 HA 0.00 0.09 0.92 -0.75 4.52 4.78 1fr3D1 MET 63 HB2 0.00 -0.06 -0.05 -0.04 2.15 2.00 1fr3D1 MET 63 HB3 0.00 0.09 0.15 -0.04 2.03 2.23 1fr3D1 MET 63 HG2 0.01 0.11 -0.23 -0.04 2.63 2.47 1fr3D1 MET 63 HG3 0.01 -0.02 0.02 -0.04 2.56 2.53 1fr3D1 MET 63 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 1fr3D1 GLU 64 H 0.00 0.11 0.10 -0.55 8.60 8.28 1fr3D1 GLU 64 HA 0.00 0.17 0.71 -0.75 4.29 4.42 1fr3D1 GLU 64 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 1fr3D1 GLU 64 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1fr3D1 GLU 64 HG2 0.00 0.04 -0.03 -0.04 2.34 2.30 1fr3D1 GLU 64 HG3 0.00 0.01 -0.14 -0.04 2.34 2.17 1fr3D1 VAL 65 H 0.00 0.23 0.15 -0.55 8.24 8.08 1fr3D1 VAL 65 HA 0.01 0.17 0.88 -0.75 4.13 4.44 1fr3D1 VAL 65 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 1fr3D1 VAL 65 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.77 1fr3D1 VAL 65 HG23 0.01 0.02 -0.18 -0.04 0.95 0.75 1fr3D1 LEU 66 H 0.01 0.24 0.14 -0.55 8.37 8.21 1fr3D1 LEU 66 HA 0.00 0.18 0.89 -0.75 4.35 4.67 1fr3D1 LEU 66 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 1fr3D1 LEU 66 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1fr3D1 LEU 66 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 1fr3D1 LEU 66 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 1fr3D1 LEU 66 HD23 0.00 0.03 -0.27 -0.04 0.89 0.61 1fr3D1 LYS 67 H 0.00 0.28 0.04 -0.55 8.42 8.18 1fr3D1 LYS 67 HA 0.00 0.23 0.59 -0.75 4.32 4.39 1fr3D1 LYS 67 HB2 0.00 0.07 -0.24 -0.04 1.87 1.66 1fr3D1 LYS 67 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1fr3D1 LYS 67 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 1fr3D1 LYS 67 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1fr3D1 LYS 67 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1fr3D1 LYS 67 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1fr3D1 LYS 67 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1fr3D1 LYS 67 HE3 0.00 0.01 0.00 -0.04 2.99 2.96