============================================================================= 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 11.971 58.952 39.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fr3G1 MET 1 HA 0.00 -0.10 0.19 -0.75 4.52 3.85 1fr3G1 MET 1 HB2 -0.00 -0.04 -0.05 -0.04 2.15 2.02 1fr3G1 MET 1 HB3 -0.00 0.10 -0.04 -0.04 2.03 2.04 1fr3G1 MET 1 HG2 -0.00 -0.02 0.03 -0.04 2.63 2.60 1fr3G1 MET 1 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 1fr3G1 MET 1 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 1fr3G1 LYS 2 H -0.00 0.03 0.08 -0.55 8.42 7.98 1fr3G1 LYS 2 HA -0.00 0.12 0.60 -0.75 4.32 4.29 1fr3G1 LYS 2 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.86 1fr3G1 LYS 2 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.77 1fr3G1 LYS 2 HG2 0.00 0.05 -0.00 -0.04 1.46 1.47 1fr3G1 LYS 2 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 1fr3G1 LYS 2 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1fr3G1 LYS 2 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1fr3G1 LYS 2 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1fr3G1 LYS 2 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1fr3G1 ILE 3 H -0.00 0.23 0.10 -0.55 8.25 8.03 1fr3G1 ILE 3 HA -0.00 0.12 0.87 -0.75 4.18 4.41 1fr3G1 ILE 3 HB -0.00 0.08 0.04 -0.04 1.89 1.96 1fr3G1 ILE 3 HG12 -0.00 -0.02 -0.15 -0.04 1.49 1.27 1fr3G1 ILE 3 HG13 -0.00 0.10 -0.54 -0.04 1.21 0.73 1fr3G1 ILE 3 HG23 -0.00 -0.05 -0.13 -0.04 0.93 0.70 1fr3G1 ILE 3 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 1fr3G1 SER 4 H -0.00 0.13 0.08 -0.55 8.46 8.12 1fr3G1 SER 4 HA -0.00 0.11 0.30 -0.75 4.49 4.15 1fr3G1 SER 4 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 1fr3G1 SER 4 HB3 -0.00 0.04 0.09 -0.04 3.93 4.01 1fr3G1 GLY 5 H -0.01 0.02 -0.18 -0.55 8.43 7.72 1fr3G1 GLY 5 HA2 -0.01 -0.19 0.33 -0.51 4.01 3.63 1fr3G1 GLY 5 HA3 -0.01 0.02 0.13 -0.51 4.01 3.65 1fr3G1 ARG 6 H -0.01 -0.17 0.32 -0.55 8.46 8.04 1fr3G1 ARG 6 HA -0.01 0.23 0.42 -0.75 4.34 4.23 1fr3G1 ARG 6 HB2 -0.01 -0.10 0.15 -0.04 1.90 1.89 1fr3G1 ARG 6 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 1fr3G1 ARG 6 HG2 -0.01 0.02 0.18 -0.04 1.67 1.82 1fr3G1 ARG 6 HG3 -0.01 -0.05 0.09 -0.04 1.67 1.66 1fr3G1 ARG 6 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 1fr3G1 ARG 6 HD3 -0.01 -0.02 0.08 -0.04 3.22 3.23 1fr3G1 ASN 7 H -0.02 0.35 -0.01 -0.55 8.53 8.30 1fr3G1 ASN 7 HA -0.04 0.15 0.86 -0.75 4.76 4.99 1fr3G1 ASN 7 HB2 -0.04 -0.04 0.17 -0.04 2.88 2.93 1fr3G1 ASN 7 HB3 -0.06 0.02 -0.06 -0.04 2.79 2.65 1fr3G1 ASN 7 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.84 1fr3G1 ASN 7 HD22 -0.02 0.16 -0.28 -0.04 7.74 7.56 1fr3G1 LYS 8 H -0.04 0.27 0.16 -0.55 8.42 8.26 1fr3G1 LYS 8 HA -0.03 0.28 0.90 -0.75 4.32 4.71 1fr3G1 LYS 8 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1fr3G1 LYS 8 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.65 1fr3G1 LYS 8 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.32 1fr3G1 LYS 8 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 1fr3G1 LYS 8 HD2 -0.01 -0.02 -0.54 -0.04 1.69 1.07 1fr3G1 LYS 8 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.54 1fr3G1 LYS 8 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.83 1fr3G1 LYS 8 HE3 -0.01 -0.07 -0.09 -0.04 2.99 2.78 1fr3G1 LEU 9 H -0.05 0.68 0.20 -0.55 8.37 8.65 1fr3G1 LEU 9 HA -0.14 0.18 0.97 -0.75 4.35 4.61 1fr3G1 LEU 9 HB2 -0.15 -0.03 0.09 -0.04 1.64 1.51 1fr3G1 LEU 9 HB3 -0.31 0.01 -0.10 -0.04 1.64 1.20 1fr3G1 LEU 9 HG -0.87 0.03 -0.05 -0.04 1.64 0.71 1fr3G1 LEU 9 HD13 -0.19 0.07 -0.41 -0.04 0.93 0.37 1fr3G1 LEU 9 HD23 -0.24 -0.01 -0.12 -0.04 0.89 0.48 1fr3G1 GLU 10 H 0.14 0.18 0.10 -0.55 8.60 8.47 1fr3G1 GLU 10 HA 0.07 0.21 0.75 -0.75 4.29 4.56 1fr3G1 GLU 10 HB2 0.12 -0.04 0.21 -0.04 2.09 2.34 1fr3G1 GLU 10 HB3 0.06 0.05 0.08 -0.04 1.99 2.14 1fr3G1 GLU 10 HG2 0.04 0.04 -0.04 -0.04 2.34 2.33 1fr3G1 GLU 10 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.29 1fr3G1 ALA 11 H 0.07 0.68 0.46 -0.55 8.40 9.06 1fr3G1 ALA 11 HA 0.11 0.18 1.04 -0.75 4.34 4.91 1fr3G1 ALA 11 HB3 0.10 -0.05 -0.15 -0.04 1.41 1.26 1fr3G1 THR 12 H 0.04 0.45 0.36 -0.55 8.28 8.58 1fr3G1 THR 12 HA 0.02 0.38 1.09 -0.75 4.39 5.13 1fr3G1 THR 12 HB 0.01 -0.11 0.11 -0.04 4.32 4.29 1fr3G1 THR 12 HG23 0.01 0.08 -0.17 -0.04 1.22 1.09 1fr3G1 VAL 13 H 0.01 0.69 0.19 -0.55 8.24 8.58 1fr3G1 VAL 13 HA 0.01 0.08 0.56 -0.75 4.13 4.03 1fr3G1 VAL 13 HB 0.01 -0.03 0.13 -0.04 2.12 2.18 1fr3G1 VAL 13 HG13 0.01 -0.01 -0.34 -0.04 0.97 0.58 1fr3G1 VAL 13 HG23 0.01 0.03 -0.10 -0.04 0.95 0.84 1fr3G1 LYS 14 H 0.01 0.83 0.49 -0.55 8.42 9.20 1fr3G1 LYS 14 HA 0.01 0.17 0.97 -0.75 4.32 4.71 1fr3G1 LYS 14 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 1fr3G1 LYS 14 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.70 1fr3G1 LYS 14 HG2 0.01 0.03 -0.14 -0.04 1.46 1.31 1fr3G1 LYS 14 HG3 0.01 -0.03 -0.20 -0.04 1.46 1.21 1fr3G1 LYS 14 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 1fr3G1 LYS 14 HD3 0.01 -0.03 -0.15 -0.04 1.68 1.46 1fr3G1 LYS 14 HE2 0.01 0.07 -0.32 -0.04 2.99 2.71 1fr3G1 LYS 14 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.80 1fr3G1 GLU 15 H 0.01 0.37 0.32 -0.55 8.60 8.75 1fr3G1 GLU 15 HA 0.00 0.15 0.73 -0.75 4.29 4.43 1fr3G1 GLU 15 HB2 0.00 0.11 -0.23 -0.04 2.09 1.93 1fr3G1 GLU 15 HB3 0.01 -0.08 0.00 -0.04 1.99 1.87 1fr3G1 GLU 15 HG2 0.00 -0.01 -0.28 -0.04 2.34 2.02 1fr3G1 GLU 15 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1fr3G1 ILE 16 H 0.00 0.29 0.17 -0.55 8.25 8.17 1fr3G1 ILE 16 HA 0.00 0.36 1.04 -0.75 4.18 4.83 1fr3G1 ILE 16 HB 0.00 0.01 0.05 -0.04 1.89 1.91 1fr3G1 ILE 16 HG12 0.00 0.02 -0.10 -0.04 1.49 1.38 1fr3G1 ILE 16 HG13 0.00 -0.14 -0.57 -0.04 1.21 0.47 1fr3G1 ILE 16 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.68 1fr3G1 ILE 16 HD13 0.00 0.00 -0.33 -0.04 0.88 0.51 1fr3G1 VAL 17 H 0.00 0.57 0.26 -0.55 8.24 8.53 1fr3G1 VAL 17 HA 0.00 0.19 0.95 -0.75 4.13 4.53 1fr3G1 VAL 17 HB 0.00 -0.10 0.17 -0.04 2.12 2.16 1fr3G1 VAL 17 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1fr3G1 VAL 17 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1fr3G1 LYS 18 H 0.00 0.22 0.13 -0.55 8.42 8.21 1fr3G1 LYS 18 HA 0.00 0.08 0.96 -0.75 4.32 4.61 1fr3G1 LYS 18 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 1fr3G1 LYS 18 HB3 0.00 0.12 -0.01 -0.04 1.79 1.86 1fr3G1 LYS 18 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 1fr3G1 LYS 18 HG3 0.00 -0.05 -0.15 -0.04 1.46 1.22 1fr3G1 LYS 18 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1fr3G1 LYS 18 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 1fr3G1 LYS 18 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1fr3G1 LYS 18 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.86 1fr3G1 GLY 19 H 0.00 0.64 0.34 -0.55 8.43 8.86 1fr3G1 GLY 19 HA2 0.00 0.17 0.77 -0.51 4.01 4.45 1fr3G1 GLY 19 HA3 0.00 -0.08 0.40 -0.51 4.01 3.82 1fr3G1 THR 20 H 0.00 0.10 0.18 -0.55 8.28 8.01 1fr3G1 THR 20 HA 0.00 0.18 0.50 -0.75 4.39 4.32 1fr3G1 THR 20 HB 0.00 -0.05 0.13 -0.04 4.32 4.36 1fr3G1 THR 20 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1fr3G1 VAL 21 H 0.00 -0.12 0.01 -0.55 8.24 7.59 1fr3G1 VAL 21 HA 0.00 0.20 0.93 -0.75 4.13 4.50 1fr3G1 VAL 21 HB 0.00 -0.04 0.09 -0.04 2.12 2.13 1fr3G1 VAL 21 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 1fr3G1 VAL 21 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 1fr3G1 MET 22 H 0.00 -0.04 0.14 -0.55 8.47 8.03 1fr3G1 MET 22 HA 0.00 0.23 0.97 -0.75 4.52 4.97 1fr3G1 MET 22 HB2 0.00 -0.05 -0.00 -0.04 2.15 2.06 1fr3G1 MET 22 HB3 0.00 0.10 0.03 -0.04 2.03 2.12 1fr3G1 MET 22 HG2 -0.00 -0.13 -0.08 -0.04 2.63 2.38 1fr3G1 MET 22 HG3 -0.00 0.06 -0.05 -0.04 2.56 2.52 1fr3G1 MET 22 HE3 -0.00 0.04 -0.26 -0.04 2.10 1.84 1fr3G1 ALA 23 H 0.00 0.77 0.34 -0.55 8.40 8.96 1fr3G1 ALA 23 HA 0.00 0.24 1.05 -0.75 4.34 4.88 1fr3G1 ALA 23 HB3 0.00 -0.01 -0.16 -0.04 1.41 1.21 1fr3G1 LYS 24 H 0.00 0.60 0.34 -0.55 8.42 8.81 1fr3G1 LYS 24 HA 0.00 0.26 0.97 -0.75 4.32 4.80 1fr3G1 LYS 24 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 1fr3G1 LYS 24 HB3 0.00 -0.05 0.19 -0.04 1.79 1.89 1fr3G1 LYS 24 HG2 0.00 -0.03 -0.37 -0.04 1.46 1.02 1fr3G1 LYS 24 HG3 0.00 0.04 -0.08 -0.04 1.46 1.39 1fr3G1 LYS 24 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 1fr3G1 LYS 24 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 1fr3G1 LYS 24 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1fr3G1 LYS 24 HE3 0.00 -0.04 -0.12 -0.04 2.99 2.80 1fr3G1 ILE 25 H 0.00 0.77 0.33 -0.55 8.25 8.80 1fr3G1 ILE 25 HA 0.00 0.24 1.01 -0.75 4.18 4.68 1fr3G1 ILE 25 HB 0.00 -0.10 0.14 -0.04 1.89 1.90 1fr3G1 ILE 25 HG12 0.00 0.05 -0.19 -0.04 1.49 1.31 1fr3G1 ILE 25 HG13 0.00 -0.01 -0.13 -0.04 1.21 1.03 1fr3G1 ILE 25 HG23 0.01 0.01 -0.16 -0.04 0.93 0.74 1fr3G1 ILE 25 HD13 0.00 0.02 -0.29 -0.04 0.88 0.58 1fr3G1 VAL 26 H 0.01 0.74 0.30 -0.55 8.24 8.74 1fr3G1 VAL 26 HA 0.01 0.28 1.03 -0.75 4.13 4.70 1fr3G1 VAL 26 HB 0.01 -0.14 0.19 -0.04 2.12 2.14 1fr3G1 VAL 26 HG13 0.01 0.03 -0.01 -0.04 0.97 0.95 1fr3G1 VAL 26 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 1fr3G1 MET 27 H 0.02 0.69 0.37 -0.55 8.47 9.00 1fr3G1 MET 27 HA 0.02 0.21 1.06 -0.75 4.52 5.06 1fr3G1 MET 27 HB2 0.03 -0.06 -0.11 -0.04 2.15 1.97 1fr3G1 MET 27 HB3 0.04 0.02 -0.13 -0.04 2.03 1.91 1fr3G1 MET 27 HG2 0.02 0.02 -0.39 -0.04 2.63 2.23 1fr3G1 MET 27 HG3 0.02 -0.07 -0.72 -0.04 2.56 1.74 1fr3G1 MET 27 HE3 0.01 0.01 -0.21 -0.04 2.10 1.87 1fr3G1 ASP 28 H 0.03 0.61 0.33 -0.55 8.40 8.82 1fr3G1 ASP 28 HA 0.04 0.27 0.90 -0.75 4.63 5.08 1fr3G1 ASP 28 HB2 0.01 0.04 -0.05 -0.04 2.71 2.67 1fr3G1 ASP 28 HB3 0.01 0.01 0.13 -0.04 2.70 2.82 1fr3G1 TYR 29 H 0.11 0.85 0.15 -0.55 8.29 8.85 1fr3G1 TYR 29 HA 0.00 0.24 0.97 -0.75 4.56 5.01 1fr3G1 TYR 29 HB2 0.00 -0.02 -0.10 -0.04 3.06 2.90 1fr3G1 TYR 29 HB3 0.00 0.03 0.07 -0.04 2.98 3.04 1fr3G1 TYR 29 HD2 0.00 0.11 -0.12 -0.04 7.15 7.10 1fr3G1 TYR 29 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 1fr3G1 LYS 30 H -0.30 0.24 0.04 -0.55 8.42 7.84 1fr3G1 LYS 30 HA -0.21 0.05 0.31 -0.75 4.32 3.71 1fr3G1 LYS 30 HB2 -0.65 0.09 -0.14 -0.04 1.87 1.12 1fr3G1 LYS 30 HB3 -0.26 0.02 0.20 -0.04 1.79 1.71 1fr3G1 LYS 30 HG2 -0.35 0.02 0.08 -0.04 1.46 1.17 1fr3G1 LYS 30 HG3 -1.15 0.01 -0.01 -0.04 1.46 0.26 1fr3G1 LYS 30 HD2 -0.34 0.01 -0.00 -0.04 1.69 1.31 1fr3G1 LYS 30 HD3 -0.19 0.00 0.04 -0.04 1.68 1.49 1fr3G1 LYS 30 HE2 -0.14 0.01 0.04 -0.04 2.99 2.86 1fr3G1 LYS 30 HE3 -0.08 0.01 0.03 -0.04 2.99 2.91 1fr3G1 GLY 31 H -0.06 0.02 -0.34 -0.55 8.43 7.50 1fr3G1 GLY 31 HA2 -0.02 -0.03 0.26 -0.51 4.01 3.72 1fr3G1 GLY 31 HA3 -0.03 0.18 0.69 -0.51 4.01 4.34 1fr3G1 THR 32 H 0.03 0.65 -0.25 -0.55 8.28 8.16 1fr3G1 THR 32 HA 0.03 0.13 0.85 -0.75 4.39 4.66 1fr3G1 THR 32 HB 0.16 0.07 0.09 -0.04 4.32 4.60 1fr3G1 THR 32 HG23 0.06 0.01 -0.14 -0.04 1.22 1.11 1fr3G1 GLU 33 H 0.03 0.14 0.17 -0.55 8.60 8.39 1fr3G1 GLU 33 HA 0.03 0.27 0.78 -0.75 4.29 4.62 1fr3G1 GLU 33 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1fr3G1 GLU 33 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 1fr3G1 GLU 33 HG2 0.01 -0.03 -0.26 -0.04 2.34 2.02 1fr3G1 GLU 33 HG3 0.02 0.11 0.10 -0.04 2.34 2.53 1fr3G1 LEU 34 H 0.03 0.64 0.36 -0.55 8.37 8.86 1fr3G1 LEU 34 HA 0.02 0.19 0.86 -0.75 4.35 4.66 1fr3G1 LEU 34 HB2 0.03 -0.09 -0.06 -0.04 1.64 1.48 1fr3G1 LEU 34 HB3 0.01 0.00 -0.02 -0.04 1.64 1.58 1fr3G1 LEU 34 HG 0.08 0.04 -0.26 -0.04 1.64 1.46 1fr3G1 LEU 34 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1fr3G1 LEU 34 HD23 0.00 0.04 -0.16 -0.04 0.89 0.73 1fr3G1 VAL 35 H 0.00 0.26 0.12 -0.55 8.24 8.08 1fr3G1 VAL 35 HA 0.01 0.29 0.98 -0.75 4.13 4.65 1fr3G1 VAL 35 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 1fr3G1 VAL 35 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.72 1fr3G1 VAL 35 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.69 1fr3G1 ALA 36 H 0.00 0.61 0.29 -0.55 8.40 8.76 1fr3G1 ALA 36 HA -0.00 0.20 0.98 -0.75 4.34 4.76 1fr3G1 ALA 36 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 1fr3G1 ALA 37 H -0.00 0.24 0.14 -0.55 8.40 8.23 1fr3G1 ALA 37 HA 0.00 0.35 1.04 -0.75 4.34 4.98 1fr3G1 ALA 37 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1fr3G1 ILE 38 H 0.00 0.53 0.25 -0.55 8.25 8.47 1fr3G1 ILE 38 HA -0.00 0.21 0.90 -0.75 4.18 4.53 1fr3G1 ILE 38 HB -0.00 -0.08 0.15 -0.04 1.89 1.92 1fr3G1 ILE 38 HG12 0.00 0.04 -0.10 -0.04 1.49 1.39 1fr3G1 ILE 38 HG13 0.00 0.09 -0.29 -0.04 1.21 0.97 1fr3G1 ILE 38 HG23 -0.00 0.00 -0.20 -0.04 0.93 0.70 1fr3G1 ILE 38 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 1fr3G1 THR 39 H -0.00 0.12 0.18 -0.55 8.28 8.03 1fr3G1 THR 39 HA 0.00 0.26 0.76 -0.75 4.39 4.66 1fr3G1 THR 39 HB -0.00 0.01 0.22 -0.04 4.32 4.51 1fr3G1 THR 39 HG23 -0.00 0.03 0.06 -0.04 1.22 1.28 1fr3G1 ILE 40 H 0.00 0.71 0.20 -0.55 8.25 8.62 1fr3G1 ILE 40 HA 0.00 0.07 0.38 -0.75 4.18 3.88 1fr3G1 ILE 40 HB 0.00 0.01 -0.02 -0.04 1.89 1.84 1fr3G1 ILE 40 HG12 0.00 0.10 -0.02 -0.04 1.49 1.53 1fr3G1 ILE 40 HG13 0.00 -0.11 -0.03 -0.04 1.21 1.03 1fr3G1 ILE 40 HG23 0.00 0.05 -0.31 -0.04 0.93 0.63 1fr3G1 ILE 40 HD13 0.00 0.05 -0.05 -0.04 0.88 0.84 1fr3G1 ASP 41 H 0.00 0.12 -0.20 -0.55 8.40 7.77 1fr3G1 ASP 41 HA 0.00 0.11 0.34 -0.75 4.63 4.33 1fr3G1 ASP 41 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 1fr3G1 ASP 41 HB3 0.00 0.07 0.04 -0.04 2.70 2.76 1fr3G1 SER 42 H 0.00 0.15 -0.37 -0.55 8.46 7.69 1fr3G1 SER 42 HA 0.00 0.08 0.44 -0.75 4.49 4.25 1fr3G1 SER 42 HB2 0.00 0.16 0.08 -0.04 3.95 4.15 1fr3G1 SER 42 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 1fr3G1 VAL 43 H 0.00 0.28 -0.26 -0.55 8.24 7.71 1fr3G1 VAL 43 HA 0.00 0.01 0.39 -0.75 4.13 3.77 1fr3G1 VAL 43 HB 0.00 0.15 0.13 -0.04 2.12 2.36 1fr3G1 VAL 43 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 1fr3G1 VAL 43 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1fr3G1 ALA 44 H 0.00 0.42 -0.21 -0.55 8.40 8.06 1fr3G1 ALA 44 HA 0.00 0.08 0.44 -0.75 4.34 4.10 1fr3G1 ALA 44 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 1fr3G1 ASP 45 H 0.00 0.56 0.01 -0.55 8.40 8.42 1fr3G1 ASP 45 HA 0.00 0.03 0.39 -0.75 4.63 4.30 1fr3G1 ASP 45 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 1fr3G1 ASP 45 HB3 0.00 -0.04 0.13 -0.04 2.70 2.75 1fr3G1 LEU 46 H 0.00 0.61 -0.15 -0.55 8.37 8.29 1fr3G1 LEU 46 HA 0.00 0.09 0.58 -0.75 4.35 4.27 1fr3G1 LEU 46 HB2 0.00 0.16 0.07 -0.04 1.64 1.82 1fr3G1 LEU 46 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 1fr3G1 LEU 46 HG 0.00 0.02 0.02 -0.04 1.64 1.64 1fr3G1 LEU 46 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1fr3G1 LEU 46 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.79 1fr3G1 ASP 47 H 0.00 0.19 -0.66 -0.55 8.40 7.39 1fr3G1 ASP 47 HA 0.00 0.03 0.33 -0.75 4.63 4.23 1fr3G1 ASP 47 HB2 0.00 0.05 -0.18 -0.04 2.71 2.55 1fr3G1 ASP 47 HB3 0.00 0.10 -0.00 -0.04 2.70 2.75 1fr3G1 LEU 48 H 0.00 0.31 -0.05 -0.55 8.37 8.09 1fr3G1 LEU 48 HA 0.00 0.09 0.41 -0.75 4.35 4.10 1fr3G1 LEU 48 HB2 0.00 -0.07 0.02 -0.04 1.64 1.56 1fr3G1 LEU 48 HB3 0.00 -0.05 -0.16 -0.04 1.64 1.40 1fr3G1 LEU 48 HG 0.00 0.03 -0.12 -0.04 1.64 1.51 1fr3G1 LEU 48 HD13 0.00 -0.04 -0.14 -0.04 0.93 0.72 1fr3G1 LEU 48 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 1fr3G1 VAL 49 H 0.00 0.23 0.19 -0.55 8.24 8.11 1fr3G1 VAL 49 HA 0.00 0.11 0.62 -0.75 4.13 4.11 1fr3G1 VAL 49 HB 0.00 0.08 -0.01 -0.04 2.12 2.15 1fr3G1 VAL 49 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 1fr3G1 VAL 49 HG23 0.00 0.03 -0.08 -0.04 0.95 0.86 1fr3G1 PRO 50 HA 0.01 0.00 0.19 -0.51 4.44 4.13 1fr3G1 PRO 50 HB2 0.00 0.01 0.04 -0.04 2.28 2.30 1fr3G1 PRO 50 HB3 0.00 0.24 -0.05 -0.04 2.02 2.17 1fr3G1 PRO 50 HG2 0.00 0.05 0.07 -0.04 2.03 2.10 1fr3G1 PRO 50 HG3 0.00 -0.08 -0.10 -0.04 2.03 1.82 1fr3G1 PRO 50 HD2 0.00 0.14 0.16 -0.04 3.68 3.94 1fr3G1 PRO 50 HD3 0.00 0.12 0.13 -0.04 3.65 3.86 1fr3G1 GLY 51 H 0.01 0.68 0.30 -0.55 8.43 8.87 1fr3G1 GLY 51 HA2 0.00 -0.03 0.37 -0.51 4.01 3.85 1fr3G1 GLY 51 HA3 0.00 0.14 0.77 -0.51 4.01 4.42 1fr3G1 ASP 52 H 0.01 0.43 -0.09 -0.55 8.40 8.19 1fr3G1 ASP 52 HA 0.01 0.04 0.40 -0.75 4.63 4.32 1fr3G1 ASP 52 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 1fr3G1 ASP 52 HB3 0.01 0.04 -0.17 -0.04 2.70 2.54 1fr3G1 LYS 53 H 0.01 0.15 0.24 -0.55 8.42 8.26 1fr3G1 LYS 53 HA 0.01 0.21 0.89 -0.75 4.32 4.68 1fr3G1 LYS 53 HB2 0.01 -0.04 0.21 -0.04 1.87 2.01 1fr3G1 LYS 53 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 1fr3G1 LYS 53 HG2 0.01 0.04 0.09 -0.04 1.46 1.56 1fr3G1 LYS 53 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 1fr3G1 LYS 53 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1fr3G1 LYS 53 HD3 0.01 0.05 -0.05 -0.04 1.68 1.65 1fr3G1 LYS 53 HE2 0.00 0.06 0.01 -0.04 2.99 3.02 1fr3G1 LYS 53 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 1fr3G1 VAL 54 H 0.02 0.71 0.37 -0.55 8.24 8.78 1fr3G1 VAL 54 HA 0.01 0.20 0.80 -0.75 4.13 4.39 1fr3G1 VAL 54 HB 0.01 -0.03 -0.00 -0.04 2.12 2.06 1fr3G1 VAL 54 HG13 0.01 0.01 -0.36 -0.04 0.97 0.59 1fr3G1 VAL 54 HG23 0.02 -0.01 -0.34 -0.04 0.95 0.57 1fr3G1 THR 55 H 0.01 0.23 0.09 -0.55 8.28 8.06 1fr3G1 THR 55 HA 0.02 0.28 0.95 -0.75 4.39 4.88 1fr3G1 THR 55 HB 0.00 -0.01 0.06 -0.04 4.32 4.34 1fr3G1 THR 55 HG23 -0.00 0.01 -0.24 -0.04 1.22 0.94 1fr3G1 ALA 56 H -0.00 0.64 0.23 -0.55 8.40 8.72 1fr3G1 ALA 56 HA -0.01 0.06 0.63 -0.75 4.34 4.27 1fr3G1 ALA 56 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 1fr3G1 LEU 57 H -0.01 0.17 0.13 -0.55 8.37 8.11 1fr3G1 LEU 57 HA -0.03 0.48 1.04 -0.75 4.35 5.09 1fr3G1 LEU 57 HB2 -0.01 0.05 -0.17 -0.04 1.64 1.47 1fr3G1 LEU 57 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1fr3G1 LEU 57 HG -0.01 -0.11 -0.40 -0.04 1.64 1.08 1fr3G1 LEU 57 HD13 -0.01 0.08 -0.17 -0.04 0.93 0.78 1fr3G1 LEU 57 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.73 1fr3G1 VAL 58 H -0.03 0.67 0.20 -0.55 8.24 8.53 1fr3G1 VAL 58 HA -0.02 0.15 0.94 -0.75 4.13 4.45 1fr3G1 VAL 58 HB -0.03 -0.03 -0.02 -0.04 2.12 2.00 1fr3G1 VAL 58 HG13 -0.02 0.05 -0.18 -0.04 0.97 0.78 1fr3G1 VAL 58 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.60 1fr3G1 LYS 59 H -0.01 0.19 0.11 -0.55 8.42 8.15 1fr3G1 LYS 59 HA -0.01 -0.04 0.59 -0.75 4.32 4.10 1fr3G1 LYS 59 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 1fr3G1 LYS 59 HB3 -0.01 0.00 0.06 -0.04 1.79 1.80 1fr3G1 LYS 59 HG2 -0.01 -0.17 0.00 -0.04 1.46 1.24 1fr3G1 LYS 59 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 1fr3G1 LYS 59 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1fr3G1 LYS 59 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.64 1fr3G1 LYS 59 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1fr3G1 LYS 59 HE3 -0.00 0.06 -0.01 -0.04 2.99 2.99 1fr3G1 ALA 60 H -0.01 0.09 0.24 -0.55 8.40 8.18 1fr3G1 ALA 60 HA -0.01 0.15 0.37 -0.75 4.34 4.09 1fr3G1 ALA 60 HB3 -0.01 0.02 0.13 -0.04 1.41 1.52 1fr3G1 THR 61 H -0.01 0.02 -0.19 -0.55 8.28 7.56 1fr3G1 THR 61 HA -0.01 0.17 0.46 -0.75 4.39 4.26 1fr3G1 THR 61 HB -0.00 0.05 0.11 -0.04 4.32 4.44 1fr3G1 THR 61 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.19 1fr3G1 GLU 62 H -0.01 0.44 -0.63 -0.55 8.60 7.85 1fr3G1 GLU 62 HA -0.01 0.20 0.80 -0.75 4.29 4.52 1fr3G1 GLU 62 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 1fr3G1 GLU 62 HB3 -0.01 -0.00 0.17 -0.04 1.99 2.11 1fr3G1 GLU 62 HG2 -0.01 0.11 -0.22 -0.04 2.34 2.18 1fr3G1 GLU 62 HG3 -0.01 -0.15 -0.18 -0.04 2.34 1.95 1fr3G1 MET 63 H -0.01 0.40 -0.25 -0.55 8.47 8.07 1fr3G1 MET 63 HA -0.01 0.11 0.96 -0.75 4.52 4.82 1fr3G1 MET 63 HB2 -0.02 -0.05 -0.09 -0.04 2.15 1.95 1fr3G1 MET 63 HB3 -0.01 0.07 0.14 -0.04 2.03 2.18 1fr3G1 MET 63 HG2 -0.01 0.13 -0.24 -0.04 2.63 2.47 1fr3G1 MET 63 HG3 -0.02 -0.02 0.02 -0.04 2.56 2.50 1fr3G1 MET 63 HE3 -0.04 -0.01 -0.07 -0.04 2.10 1.93 1fr3G1 GLU 64 H -0.01 0.11 0.08 -0.55 8.60 8.24 1fr3G1 GLU 64 HA -0.01 0.15 0.67 -0.75 4.29 4.35 1fr3G1 GLU 64 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.03 1fr3G1 GLU 64 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 1fr3G1 GLU 64 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 1fr3G1 GLU 64 HG3 -0.00 -0.00 -0.11 -0.04 2.34 2.18 1fr3G1 VAL 65 H -0.00 0.22 0.15 -0.55 8.24 8.06 1fr3G1 VAL 65 HA -0.00 0.18 0.90 -0.75 4.13 4.45 1fr3G1 VAL 65 HB -0.00 -0.03 0.07 -0.04 2.12 2.11 1fr3G1 VAL 65 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.82 1fr3G1 VAL 65 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 1fr3G1 LEU 66 H -0.00 0.23 0.13 -0.55 8.37 8.18 1fr3G1 LEU 66 HA -0.00 0.21 0.93 -0.75 4.35 4.73 1fr3G1 LEU 66 HB2 0.00 0.01 -0.04 -0.04 1.64 1.57 1fr3G1 LEU 66 HB3 -0.00 0.00 0.05 -0.04 1.64 1.65 1fr3G1 LEU 66 HG -0.00 0.00 -0.11 -0.04 1.64 1.49 1fr3G1 LEU 66 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1fr3G1 LEU 66 HD23 -0.00 0.01 -0.35 -0.04 0.89 0.50 1fr3G1 LYS 67 H 0.00 0.29 0.04 -0.55 8.42 8.20 1fr3G1 LYS 67 HA 0.00 0.16 0.33 -0.75 4.32 4.06 1fr3G1 LYS 67 HB2 0.00 0.12 -0.16 -0.04 1.87 1.79 1fr3G1 LYS 67 HB3 0.00 -0.00 -0.05 -0.04 1.79 1.69 1fr3G1 LYS 67 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 1fr3G1 LYS 67 HG3 0.00 0.03 0.07 -0.04 1.46 1.51 1fr3G1 LYS 67 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1fr3G1 LYS 67 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 1fr3G1 LYS 67 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1fr3G1 LYS 67 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95