============================================================================= 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 3 1.000 0.810 9.274 -16.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fowA13 MET 1 HA 0.03 -0.01 0.14 -0.75 4.52 3.93 2fowA13 MET 1 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 2fowA13 MET 1 HB3 0.00 -0.24 0.14 -0.04 2.03 1.89 2fowA13 MET 1 HG2 -0.01 -0.04 0.09 -0.04 2.63 2.63 2fowA13 MET 1 HG3 -0.01 0.05 0.06 -0.04 2.56 2.62 2fowA13 MET 1 HE3 -0.05 0.01 0.02 -0.04 2.10 2.04 2fowA13 THR 2 H 0.05 -0.02 0.13 -0.55 8.28 7.89 2fowA13 THR 2 HA 0.11 0.23 0.92 -0.75 4.39 4.90 2fowA13 THR 2 HB 0.04 -0.06 0.03 -0.04 4.32 4.29 2fowA13 THR 2 HG23 0.05 0.01 0.10 -0.04 1.22 1.34 2fowA13 PHE 3 H 0.06 -0.16 0.08 -0.55 8.34 7.77 2fowA13 PHE 3 HA 0.00 -0.07 0.40 -0.75 4.62 4.20 2fowA13 PHE 3 HB2 0.00 0.12 -0.48 -0.04 3.15 2.75 2fowA13 PHE 3 HB3 0.00 0.14 0.05 -0.04 3.06 3.21 2fowA13 PHE 3 HD2 0.00 0.04 -0.10 -0.04 7.28 7.18 2fowA13 PHE 3 HE2 0.00 0.01 -0.02 -0.04 7.38 7.32 2fowA13 PHE 3 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 2fowA13 ILE 4 H 0.02 0.06 0.15 -0.55 8.25 7.94 2fowA13 ILE 4 HA 0.05 0.22 0.80 -0.75 4.18 4.49 2fowA13 ILE 4 HB 0.01 0.02 0.08 -0.04 1.89 1.96 2fowA13 ILE 4 HG12 -0.07 0.00 0.10 -0.04 1.49 1.49 2fowA13 ILE 4 HG13 -0.04 0.04 0.02 -0.04 1.21 1.18 2fowA13 ILE 4 HG23 0.01 0.01 0.08 -0.04 0.93 0.99 2fowA13 ILE 4 HD13 -0.05 0.02 -0.23 -0.04 0.88 0.58 2fowA13 THR 5 H 0.03 0.07 0.15 -0.55 8.28 7.98 2fowA13 THR 5 HA 0.05 0.27 0.82 -0.75 4.39 4.77 2fowA13 THR 5 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 2fowA13 THR 5 HG23 0.03 0.02 0.11 -0.04 1.22 1.33 2fowA13 LYS 6 H 0.02 -0.01 0.06 -0.55 8.42 7.93 2fowA13 LYS 6 HA 0.01 0.24 0.91 -0.75 4.32 4.73 2fowA13 LYS 6 HB2 0.01 0.03 0.02 -0.04 1.87 1.88 2fowA13 LYS 6 HB3 0.01 -0.02 0.01 -0.04 1.79 1.74 2fowA13 LYS 6 HG2 0.01 -0.14 0.11 -0.04 1.46 1.40 2fowA13 LYS 6 HG3 0.00 0.05 -0.16 -0.04 1.46 1.32 2fowA13 LYS 6 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 2fowA13 LYS 6 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 2fowA13 LYS 6 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 2fowA13 LYS 6 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2fowA13 THR 7 H 0.01 0.23 0.14 -0.55 8.28 8.11 2fowA13 THR 7 HA 0.01 0.08 0.58 -0.75 4.39 4.30 2fowA13 THR 7 HB 0.02 0.10 -0.36 -0.04 4.32 4.04 2fowA13 THR 7 HG23 0.01 0.01 -0.14 -0.04 1.22 1.05 2fowA13 PRO 8 HA 0.00 0.08 0.44 -0.51 4.44 4.46 2fowA13 PRO 8 HB2 0.00 -0.05 -0.00 -0.04 2.28 2.19 2fowA13 PRO 8 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 2fowA13 PRO 8 HG2 0.00 0.00 0.03 -0.04 2.03 2.03 2fowA13 PRO 8 HG3 0.00 0.05 0.00 -0.04 2.03 2.04 2fowA13 PRO 8 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 2fowA13 PRO 8 HD3 0.00 0.14 0.12 -0.04 3.65 3.88 2fowA13 PRO 9 HA 0.00 0.19 0.39 -0.51 4.44 4.52 2fowA13 PRO 9 HB2 0.00 -0.08 0.05 -0.04 2.28 2.21 2fowA13 PRO 9 HB3 0.00 0.12 0.11 -0.04 2.02 2.21 2fowA13 PRO 9 HG2 0.00 -0.13 0.01 -0.04 2.03 1.87 2fowA13 PRO 9 HG3 0.00 0.12 0.07 -0.04 2.03 2.17 2fowA13 PRO 9 HD2 0.00 0.05 0.15 -0.04 3.68 3.84 2fowA13 PRO 9 HD3 0.00 0.21 0.18 -0.04 3.65 4.01 2fowA13 ALA 10 H 0.00 0.15 0.09 -0.55 8.40 8.09 2fowA13 ALA 10 HA 0.00 0.13 0.30 -0.75 4.34 4.02 2fowA13 ALA 10 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 2fowA13 ALA 11 H 0.00 0.14 -0.00 -0.55 8.40 8.00 2fowA13 ALA 11 HA 0.00 0.06 0.28 -0.75 4.34 3.93 2fowA13 ALA 11 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 2fowA13 VAL 12 H 0.00 0.08 -0.24 -0.55 8.24 7.53 2fowA13 VAL 12 HA 0.00 0.04 0.31 -0.75 4.13 3.73 2fowA13 VAL 12 HB 0.00 -0.00 0.02 -0.04 2.12 2.09 2fowA13 VAL 12 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 2fowA13 VAL 12 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2fowA13 LEU 13 H 0.00 0.53 -0.35 -0.55 8.37 8.00 2fowA13 LEU 13 HA 0.00 -0.05 0.32 -0.75 4.35 3.87 2fowA13 LEU 13 HB2 0.00 0.05 -0.04 -0.04 1.64 1.61 2fowA13 LEU 13 HB3 0.00 0.27 0.17 -0.04 1.64 2.04 2fowA13 LEU 13 HG 0.00 -0.08 -0.38 -0.04 1.64 1.15 2fowA13 LEU 13 HD13 0.00 -0.03 0.05 -0.04 0.93 0.91 2fowA13 LEU 13 HD23 0.01 -0.04 -0.07 -0.04 0.89 0.75 2fowA13 LEU 14 H 0.00 0.67 -0.43 -0.55 8.37 8.06 2fowA13 LEU 14 HA 0.00 -0.10 0.47 -0.75 4.35 3.97 2fowA13 LEU 14 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 2fowA13 LEU 14 HB3 0.00 -0.12 0.06 -0.04 1.64 1.54 2fowA13 LEU 14 HG 0.00 0.31 0.10 -0.04 1.64 2.01 2fowA13 LEU 14 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 2fowA13 LEU 14 HD23 0.00 -0.07 -0.15 -0.04 0.89 0.63 2fowA13 LYS 15 H 0.00 0.46 0.04 -0.55 8.42 8.37 2fowA13 LYS 15 HA -0.00 -0.08 0.37 -0.75 4.32 3.85 2fowA13 LYS 15 HB2 -0.00 0.08 0.09 -0.04 1.87 2.00 2fowA13 LYS 15 HB3 -0.00 0.00 0.04 -0.04 1.79 1.79 2fowA13 LYS 15 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 2fowA13 LYS 15 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.34 2fowA13 LYS 15 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 2fowA13 LYS 15 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 2fowA13 LYS 15 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 2fowA13 LYS 15 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2fowA13 LYS 16 H -0.00 0.41 -0.56 -0.55 8.42 7.72 2fowA13 LYS 16 HA -0.00 0.04 0.47 -0.75 4.32 4.07 2fowA13 LYS 16 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.87 2fowA13 LYS 16 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 2fowA13 LYS 16 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2fowA13 LYS 16 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.40 2fowA13 LYS 16 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.53 2fowA13 LYS 16 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2fowA13 LYS 16 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 2fowA13 LYS 16 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 2fowA13 ALA 17 H 0.00 0.86 0.15 -0.55 8.40 8.87 2fowA13 ALA 17 HA 0.00 0.00 0.40 -0.75 4.34 3.99 2fowA13 ALA 17 HB3 0.00 -0.08 0.14 -0.04 1.41 1.43 2fowA13 ALA 18 H 0.00 0.20 0.16 -0.55 8.40 8.22 2fowA13 ALA 18 HA 0.00 0.06 0.51 -0.75 4.34 4.16 2fowA13 ALA 18 HB3 0.00 -0.06 0.04 -0.04 1.41 1.36 2fowA13 GLY 19 H -0.00 0.48 -0.13 -0.55 8.43 8.24 2fowA13 GLY 19 HA2 -0.00 -0.12 0.42 -0.51 4.01 3.80 2fowA13 GLY 19 HA3 -0.00 0.08 0.29 -0.51 4.01 3.87 2fowA13 ILE 20 H -0.00 -0.15 -0.86 -0.55 8.25 6.69 2fowA13 ILE 20 HA -0.00 0.04 0.34 -0.75 4.18 3.81 2fowA13 ILE 20 HB -0.00 -0.12 0.03 -0.04 1.89 1.75 2fowA13 ILE 20 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 2fowA13 ILE 20 HG13 0.00 -0.04 -0.10 -0.04 1.21 1.03 2fowA13 ILE 20 HG23 0.00 0.04 -0.00 -0.04 0.93 0.93 2fowA13 ILE 20 HD13 -0.00 -0.05 -0.35 -0.04 0.88 0.44 2fowA13 GLU 21 H -0.00 0.08 0.17 -0.55 8.60 8.31 2fowA13 GLU 21 HA -0.00 0.25 0.68 -0.75 4.29 4.47 2fowA13 GLU 21 HB2 -0.00 0.10 0.08 -0.04 2.09 2.23 2fowA13 GLU 21 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 2fowA13 GLU 21 HG2 -0.00 -0.11 -0.02 -0.04 2.34 2.16 2fowA13 GLU 21 HG3 -0.00 0.03 0.16 -0.04 2.34 2.49 2fowA13 SER 22 H -0.00 0.02 -0.22 -0.55 8.46 7.71 2fowA13 SER 22 HA -0.00 -0.02 0.32 -0.75 4.49 4.04 2fowA13 SER 22 HB2 0.00 0.05 -0.01 -0.04 3.95 3.95 2fowA13 SER 22 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 2fowA13 GLY 23 H -0.00 0.26 0.41 -0.55 8.43 8.55 2fowA13 GLY 23 HA2 -0.00 0.09 0.27 -0.51 4.01 3.87 2fowA13 GLY 23 HA3 -0.00 -0.03 0.34 -0.51 4.01 3.81 2fowA13 SER 24 H -0.00 -0.08 -0.65 -0.55 8.46 7.19 2fowA13 SER 24 HA 0.00 0.18 0.37 -0.75 4.49 4.29 2fowA13 SER 24 HB2 0.00 -0.22 -0.07 -0.04 3.95 3.62 2fowA13 SER 24 HB3 0.00 0.06 -0.09 -0.04 3.93 3.86 2fowA13 GLY 25 H 0.00 0.15 0.02 -0.55 8.43 8.05 2fowA13 GLY 25 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 2fowA13 GLY 25 HA3 0.00 0.14 0.41 -0.51 4.01 4.06 2fowA13 GLU 26 H 0.00 -0.08 -0.90 -0.55 8.60 7.08 2fowA13 GLU 26 HA 0.00 0.08 0.31 -0.75 4.29 3.93 2fowA13 GLU 26 HB2 0.00 0.24 -0.52 -0.04 2.09 1.77 2fowA13 GLU 26 HB3 0.00 -0.28 0.13 -0.04 1.99 1.81 2fowA13 GLU 26 HG2 0.00 -0.08 0.05 -0.04 2.34 2.27 2fowA13 GLU 26 HG3 0.00 0.14 0.19 -0.04 2.34 2.63 2fowA13 PRO 27 HA 0.00 0.15 0.42 -0.51 4.44 4.50 2fowA13 PRO 27 HB2 0.00 0.07 0.24 -0.04 2.28 2.55 2fowA13 PRO 27 HB3 0.00 0.03 0.11 -0.04 2.02 2.11 2fowA13 PRO 27 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 2fowA13 PRO 27 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2fowA13 PRO 27 HD2 0.00 0.16 0.06 -0.04 3.68 3.85 2fowA13 PRO 27 HD3 0.00 0.05 0.04 -0.04 3.65 3.70 2fowA13 ASN 28 H 0.00 0.33 -0.50 -0.55 8.53 7.82 2fowA13 ASN 28 HA 0.00 0.13 0.49 -0.75 4.76 4.62 2fowA13 ASN 28 HB2 0.00 -0.07 -0.47 -0.04 2.88 2.29 2fowA13 ASN 28 HB3 0.00 0.01 -0.13 -0.04 2.79 2.63 2fowA13 ASN 28 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.90 2fowA13 ASN 28 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68 2fowA13 ARG 29 H 0.00 -0.01 0.06 -0.55 8.46 7.95 2fowA13 ARG 29 HA 0.00 0.15 0.76 -0.75 4.34 4.50 2fowA13 ARG 29 HB2 0.00 -0.12 0.10 -0.04 1.90 1.84 2fowA13 ARG 29 HB3 0.00 0.22 0.00 -0.04 1.80 1.99 2fowA13 ARG 29 HG2 0.00 0.04 0.07 -0.04 1.67 1.74 2fowA13 ARG 29 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 2fowA13 ARG 29 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 2fowA13 ARG 29 HD3 0.00 -0.02 0.01 -0.04 3.22 3.16 2fowA13 ASN 30 H 0.00 0.01 0.10 -0.55 8.53 8.09 2fowA13 ASN 30 HA 0.00 0.03 0.32 -0.75 4.76 4.35 2fowA13 ASN 30 HB2 0.00 0.12 -0.55 -0.04 2.88 2.40 2fowA13 ASN 30 HB3 0.00 -0.02 0.10 -0.04 2.79 2.83 2fowA13 ASN 30 HD21 0.00 0.04 -0.09 -0.04 7.03 6.94 2fowA13 ASN 30 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.62 2fowA13 LYS 31 H 0.00 0.13 0.10 -0.55 8.42 8.10 2fowA13 LYS 31 HA 0.00 -0.17 0.16 -0.75 4.32 3.55 2fowA13 LYS 31 HB2 0.00 0.17 0.38 -0.04 1.87 2.37 2fowA13 LYS 31 HB3 0.00 -0.15 -0.05 -0.04 1.79 1.56 2fowA13 LYS 31 HG2 0.00 -0.06 -0.34 -0.04 1.46 1.02 2fowA13 LYS 31 HG3 0.00 0.52 -0.47 -0.04 1.46 1.47 2fowA13 LYS 31 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 2fowA13 LYS 31 HD3 0.00 -0.12 -0.08 -0.04 1.68 1.44 2fowA13 LYS 31 HE2 0.00 -0.10 -0.03 -0.04 2.99 2.82 2fowA13 LYS 31 HE3 0.00 0.13 -0.01 -0.04 2.99 3.07 2fowA13 VAL 32 H 0.00 0.04 -0.07 -0.55 8.24 7.67 2fowA13 VAL 32 HA 0.00 0.25 0.83 -0.75 4.13 4.45 2fowA13 VAL 32 HB 0.00 -0.10 -0.05 -0.04 2.12 1.93 2fowA13 VAL 32 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.74 2fowA13 VAL 32 HG23 0.00 0.01 -0.03 -0.04 0.95 0.88 2fowA13 ALA 33 H 0.00 0.14 0.02 -0.55 8.40 8.01 2fowA13 ALA 33 HA 0.00 0.15 0.82 -0.75 4.34 4.56 2fowA13 ALA 33 HB3 0.00 0.10 0.24 -0.04 1.41 1.71 2fowA13 THR 34 H 0.00 0.30 0.11 -0.55 8.28 8.14 2fowA13 THR 34 HA 0.00 0.24 0.86 -0.75 4.39 4.74 2fowA13 THR 34 HB 0.00 -0.00 -0.01 -0.04 4.32 4.27 2fowA13 THR 34 HG23 0.00 0.00 -0.23 -0.04 1.22 0.95 2fowA13 ILE 35 H 0.00 0.64 0.31 -0.55 8.25 8.66 2fowA13 ILE 35 HA 0.00 0.15 0.83 -0.75 4.18 4.41 2fowA13 ILE 35 HB 0.00 -0.12 0.10 -0.04 1.89 1.83 2fowA13 ILE 35 HG12 0.00 0.15 0.02 -0.04 1.49 1.62 2fowA13 ILE 35 HG13 0.00 -0.05 0.02 -0.04 1.21 1.14 2fowA13 ILE 35 HG23 0.00 0.02 -0.12 -0.04 0.93 0.78 2fowA13 ILE 35 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 2fowA13 LYS 36 H 0.00 0.13 0.18 -0.55 8.42 8.18 2fowA13 LYS 36 HA 0.00 0.23 0.73 -0.75 4.32 4.53 2fowA13 LYS 36 HB2 0.00 0.06 0.21 -0.04 1.87 2.10 2fowA13 LYS 36 HB3 0.00 -0.20 0.22 -0.04 1.79 1.77 2fowA13 LYS 36 HG2 0.00 0.01 0.11 -0.04 1.46 1.55 2fowA13 LYS 36 HG3 0.00 0.36 0.27 -0.04 1.46 2.06 2fowA13 LYS 36 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.52 2fowA13 LYS 36 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 2fowA13 LYS 36 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2fowA13 LYS 36 HE3 0.00 0.04 -0.02 -0.04 2.99 2.98 2fowA13 ARG 37 H 0.00 0.29 0.20 -0.55 8.46 8.40 2fowA13 ARG 37 HA 0.00 0.09 0.35 -0.75 4.34 4.02 2fowA13 ARG 37 HB2 0.00 0.03 0.15 -0.04 1.90 2.03 2fowA13 ARG 37 HB3 0.00 0.05 -0.06 -0.04 1.80 1.75 2fowA13 ARG 37 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 2fowA13 ARG 37 HG3 0.00 0.03 -0.04 -0.04 1.67 1.62 2fowA13 ARG 37 HD2 0.00 0.02 -0.01 -0.04 3.22 3.18 2fowA13 ARG 37 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 2fowA13 ASP 38 H 0.00 0.03 -0.46 -0.55 8.40 7.42 2fowA13 ASP 38 HA 0.01 0.10 0.35 -0.75 4.63 4.33 2fowA13 ASP 38 HB2 0.00 -0.03 0.09 -0.04 2.71 2.73 2fowA13 ASP 38 HB3 0.00 0.04 -0.03 -0.04 2.70 2.67 2fowA13 LYS 39 H 0.00 0.25 -0.32 -0.55 8.42 7.80 2fowA13 LYS 39 HA 0.01 0.16 0.56 -0.75 4.32 4.30 2fowA13 LYS 39 HB2 0.00 0.04 0.09 -0.04 1.87 1.97 2fowA13 LYS 39 HB3 0.00 0.05 -0.06 -0.04 1.79 1.74 2fowA13 LYS 39 HG2 0.00 -0.07 -0.07 -0.04 1.46 1.28 2fowA13 LYS 39 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2fowA13 LYS 39 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 2fowA13 LYS 39 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 2fowA13 LYS 39 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 2fowA13 LYS 39 HE3 0.00 0.03 -0.11 -0.04 2.99 2.87 2fowA13 VAL 40 H 0.00 0.29 -0.05 -0.55 8.24 7.93 2fowA13 VAL 40 HA 0.01 0.07 0.33 -0.75 4.13 3.78 2fowA13 VAL 40 HB 0.00 0.00 -0.03 -0.04 2.12 2.06 2fowA13 VAL 40 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 2fowA13 VAL 40 HG23 0.00 0.03 -0.06 -0.04 0.95 0.89 2fowA13 ARG 41 H 0.01 0.16 -0.96 -0.55 8.46 7.11 2fowA13 ARG 41 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 2fowA13 ARG 41 HB2 0.01 -0.03 0.02 -0.04 1.90 1.85 2fowA13 ARG 41 HB3 0.01 0.05 0.17 -0.04 1.80 1.99 2fowA13 ARG 41 HG2 0.01 0.05 -0.31 -0.04 1.67 1.37 2fowA13 ARG 41 HG3 0.01 -0.07 -0.05 -0.04 1.67 1.51 2fowA13 ARG 41 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.06 2fowA13 ARG 41 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 2fowA13 GLU 42 H 0.01 0.44 -0.01 -0.55 8.60 8.49 2fowA13 GLU 42 HA 0.02 0.03 0.38 -0.75 4.29 3.97 2fowA13 GLU 42 HB2 0.02 0.01 0.15 -0.04 2.09 2.22 2fowA13 GLU 42 HB3 0.01 0.06 0.20 -0.04 1.99 2.22 2fowA13 GLU 42 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 2fowA13 GLU 42 HG3 0.02 0.01 -0.32 -0.04 2.34 2.01 2fowA13 ILE 43 H 0.01 0.62 -0.21 -0.55 8.25 8.12 2fowA13 ILE 43 HA 0.01 0.05 0.31 -0.75 4.18 3.80 2fowA13 ILE 43 HB 0.01 0.03 0.07 -0.04 1.89 1.96 2fowA13 ILE 43 HG12 0.01 -0.07 -0.14 -0.04 1.49 1.24 2fowA13 ILE 43 HG13 0.01 0.03 -0.10 -0.04 1.21 1.10 2fowA13 ILE 43 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.64 2fowA13 ILE 43 HD13 0.01 0.06 -0.00 -0.04 0.88 0.90 2fowA13 ALA 44 H 0.01 0.45 -0.33 -0.55 8.40 7.98 2fowA13 ALA 44 HA 0.01 0.01 0.22 -0.75 4.34 3.82 2fowA13 ALA 44 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2fowA13 GLU 45 H 0.01 0.72 -0.19 -0.55 8.60 8.60 2fowA13 GLU 45 HA 0.01 -0.07 0.34 -0.75 4.29 3.82 2fowA13 GLU 45 HB2 0.02 0.16 0.14 -0.04 2.09 2.36 2fowA13 GLU 45 HB3 0.02 0.02 -0.05 -0.04 1.99 1.94 2fowA13 GLU 45 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 2fowA13 GLU 45 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 2fowA13 LEU 46 H 0.02 0.80 -0.25 -0.55 8.37 8.40 2fowA13 LEU 46 HA 0.05 0.01 0.44 -0.75 4.35 4.09 2fowA13 LEU 46 HB2 0.03 0.18 0.12 -0.04 1.64 1.93 2fowA13 LEU 46 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 2fowA13 LEU 46 HG 0.03 -0.05 -0.02 -0.04 1.64 1.55 2fowA13 LEU 46 HD13 0.05 0.00 -0.07 -0.04 0.93 0.86 2fowA13 LEU 46 HD23 0.08 -0.03 -0.02 -0.04 0.89 0.88 2fowA13 LYS 47 H 0.02 0.62 0.00 -0.55 8.42 8.51 2fowA13 LYS 47 HA 0.02 0.11 0.32 -0.75 4.32 4.01 2fowA13 LYS 47 HB2 0.01 0.01 -0.02 -0.04 1.87 1.83 2fowA13 LYS 47 HB3 0.01 -0.00 -0.03 -0.04 1.79 1.72 2fowA13 LYS 47 HG2 0.01 -0.14 0.03 -0.04 1.46 1.32 2fowA13 LYS 47 HG3 0.01 0.04 -0.05 -0.04 1.46 1.42 2fowA13 LYS 47 HD2 0.01 0.43 -0.07 -0.04 1.69 2.02 2fowA13 LYS 47 HD3 0.01 -0.17 -0.14 -0.04 1.68 1.33 2fowA13 LYS 47 HE2 0.00 -0.27 -0.02 -0.04 2.99 2.67 2fowA13 LYS 47 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.82 2fowA13 MET 48 H 0.02 0.22 -1.28 -0.55 8.47 6.87 2fowA13 MET 48 HA 0.01 -0.17 0.41 -0.75 4.52 4.01 2fowA13 MET 48 HB2 0.01 0.28 0.19 -0.04 2.15 2.60 2fowA13 MET 48 HB3 0.01 -0.10 -0.08 -0.04 2.03 1.81 2fowA13 MET 48 HG2 0.01 -0.16 -0.14 -0.04 2.63 2.30 2fowA13 MET 48 HG3 0.01 -0.12 -0.64 -0.04 2.56 1.76 2fowA13 MET 48 HE3 0.00 0.02 -0.23 -0.04 2.10 1.85 2fowA13 PRO 49 HA 0.00 0.03 0.41 -0.51 4.44 4.38 2fowA13 PRO 49 HB2 0.01 0.02 0.21 -0.04 2.28 2.48 2fowA13 PRO 49 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 2fowA13 PRO 49 HG2 0.02 0.09 0.10 -0.04 2.03 2.20 2fowA13 PRO 49 HG3 0.01 -0.02 0.12 -0.04 2.03 2.10 2fowA13 PRO 49 HD2 0.02 0.36 -0.14 -0.04 3.68 3.88 2fowA13 PRO 49 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 2fowA13 ASP 50 H 0.01 0.50 0.12 -0.55 8.40 8.48 2fowA13 ASP 50 HA 0.01 -0.04 0.29 -0.75 4.63 4.13 2fowA13 ASP 50 HB2 0.01 -0.12 0.00 -0.04 2.71 2.56 2fowA13 ASP 50 HB3 0.01 0.18 0.39 -0.04 2.70 3.24 2fowA13 LEU 51 H 0.01 0.29 -0.02 -0.55 8.37 8.10 2fowA13 LEU 51 HA 0.00 0.05 0.53 -0.75 4.35 4.18 2fowA13 LEU 51 HB2 0.01 0.49 0.27 -0.04 1.64 2.37 2fowA13 LEU 51 HB3 0.00 -0.35 0.04 -0.04 1.64 1.29 2fowA13 LEU 51 HG 0.01 0.09 0.03 -0.04 1.64 1.72 2fowA13 LEU 51 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2fowA13 LEU 51 HD23 0.00 -0.04 0.10 -0.04 0.89 0.91 2fowA13 ASN 52 H 0.00 0.09 0.17 -0.55 8.53 8.25 2fowA13 ASN 52 HA 0.00 0.19 0.57 -0.75 4.76 4.78 2fowA13 ASN 52 HB2 0.00 -0.00 0.14 -0.04 2.88 2.97 2fowA13 ASN 52 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 2fowA13 ASN 52 HD21 0.00 -0.04 0.03 -0.04 7.03 6.98 2fowA13 ASN 52 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 2fowA13 ALA 53 H 0.00 -0.05 -0.45 -0.55 8.40 7.35 2fowA13 ALA 53 HA 0.00 0.04 0.22 -0.75 4.34 3.85 2fowA13 ALA 53 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 2fowA13 ALA 54 H 0.00 -0.21 0.13 -0.55 8.40 7.78 2fowA13 ALA 54 HA 0.00 0.28 0.65 -0.75 4.34 4.51 2fowA13 ALA 54 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 2fowA13 SER 55 H 0.00 -0.08 0.28 -0.55 8.46 8.12 2fowA13 SER 55 HA 0.00 0.31 0.67 -0.75 4.49 4.73 2fowA13 SER 55 HB2 0.00 -0.19 -0.00 -0.04 3.95 3.71 2fowA13 SER 55 HB3 -0.00 0.10 0.14 -0.04 3.93 4.14 2fowA13 ILE 56 H 0.00 0.29 0.13 -0.55 8.25 8.12 2fowA13 ILE 56 HA 0.00 0.11 0.34 -0.75 4.18 3.88 2fowA13 ILE 56 HB 0.00 -0.06 0.13 -0.04 1.89 1.92 2fowA13 ILE 56 HG12 0.00 -0.02 0.13 -0.04 1.49 1.56 2fowA13 ILE 56 HG13 0.00 0.06 0.05 -0.04 1.21 1.28 2fowA13 ILE 56 HG23 0.00 0.02 -0.06 -0.04 0.93 0.85 2fowA13 ILE 56 HD13 0.00 0.03 -0.01 -0.04 0.88 0.86 2fowA13 GLU 57 H 0.00 0.12 -0.18 -0.55 8.60 7.99 2fowA13 GLU 57 HA 0.00 0.08 0.35 -0.75 4.29 3.97 2fowA13 GLU 57 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 2fowA13 GLU 57 HB3 0.00 0.08 -0.00 -0.04 1.99 2.02 2fowA13 GLU 57 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 2fowA13 GLU 57 HG3 0.00 -0.09 0.05 -0.04 2.34 2.26 2fowA13 ALA 58 H 0.00 0.01 -0.25 -0.55 8.40 7.61 2fowA13 ALA 58 HA 0.00 0.12 0.48 -0.75 4.34 4.19 2fowA13 ALA 58 HB3 0.00 -0.06 0.17 -0.04 1.41 1.48 2fowA13 ALA 59 H 0.00 0.75 0.14 -0.55 8.40 8.74 2fowA13 ALA 59 HA 0.00 0.01 0.43 -0.75 4.34 4.03 2fowA13 ALA 59 HB3 0.00 0.04 -0.03 -0.04 1.41 1.39 2fowA13 MET 60 H 0.00 0.80 -0.03 -0.55 8.47 8.69 2fowA13 MET 60 HA 0.00 -0.01 0.38 -0.75 4.52 4.14 2fowA13 MET 60 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 2fowA13 MET 60 HB3 0.00 0.09 0.08 -0.04 2.03 2.16 2fowA13 MET 60 HG2 0.00 0.01 -0.13 -0.04 2.63 2.47 2fowA13 MET 60 HG3 0.00 -0.09 0.09 -0.04 2.56 2.51 2fowA13 MET 60 HE3 0.00 -0.01 -0.10 -0.04 2.10 1.95 2fowA13 ARG 61 H 0.00 0.36 -0.58 -0.55 8.46 7.69 2fowA13 ARG 61 HA 0.00 -0.02 0.47 -0.75 4.34 4.04 2fowA13 ARG 61 HB2 0.00 0.20 0.26 -0.04 1.90 2.32 2fowA13 ARG 61 HB3 0.00 0.05 0.28 -0.04 1.80 2.10 2fowA13 ARG 61 HG2 0.00 -0.01 -0.11 -0.04 1.67 1.51 2fowA13 ARG 61 HG3 0.00 -0.05 0.07 -0.04 1.67 1.66 2fowA13 ARG 61 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2fowA13 ARG 61 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 2fowA13 MET 62 H 0.00 0.48 0.08 -0.55 8.47 8.48 2fowA13 MET 62 HA 0.00 0.04 0.41 -0.75 4.52 4.22 2fowA13 MET 62 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 2fowA13 MET 62 HB3 0.00 -0.00 0.10 -0.04 2.03 2.09 2fowA13 MET 62 HG2 0.00 0.15 0.23 -0.04 2.63 2.98 2fowA13 MET 62 HG3 0.00 0.04 -0.13 -0.04 2.56 2.43 2fowA13 MET 62 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 2fowA13 ILE 63 H 0.00 0.37 -0.59 -0.55 8.25 7.48 2fowA13 ILE 63 HA 0.00 0.01 0.54 -0.75 4.18 3.98 2fowA13 ILE 63 HB 0.00 0.05 0.16 -0.04 1.89 2.06 2fowA13 ILE 63 HG12 0.00 0.02 -0.07 -0.04 1.49 1.41 2fowA13 ILE 63 HG13 0.00 -0.05 -0.18 -0.04 1.21 0.95 2fowA13 ILE 63 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 2fowA13 ILE 63 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.78 2fowA13 GLU 64 H 0.00 0.98 0.11 -0.55 8.60 9.15 2fowA13 GLU 64 HA 0.00 -0.01 0.44 -0.75 4.29 3.97 2fowA13 GLU 64 HB2 0.00 0.33 0.27 -0.04 2.09 2.65 2fowA13 GLU 64 HB3 0.00 -0.02 0.14 -0.04 1.99 2.06 2fowA13 GLU 64 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 2fowA13 GLU 64 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.25 2fowA13 GLY 65 H 0.00 0.47 0.08 -0.55 8.43 8.44 2fowA13 GLY 65 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 2fowA13 GLY 65 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 2fowA13 THR 66 H 0.00 0.13 -1.25 -0.55 8.28 6.61 2fowA13 THR 66 HA 0.00 0.03 0.48 -0.75 4.39 4.15 2fowA13 THR 66 HB 0.00 0.28 0.22 -0.04 4.32 4.78 2fowA13 THR 66 HG23 0.00 -0.09 -0.06 -0.04 1.22 1.03 2fowA13 ALA 67 H 0.00 0.51 0.16 -0.55 8.40 8.52 2fowA13 ALA 67 HA 0.00 -0.09 0.42 -0.75 4.34 3.92 2fowA13 ALA 67 HB3 0.00 0.12 0.14 -0.04 1.41 1.62 2fowA13 ARG 68 H 0.00 0.43 -0.27 -0.55 8.46 8.07 2fowA13 ARG 68 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 2fowA13 ARG 68 HB2 0.00 -0.02 0.04 -0.04 1.90 1.87 2fowA13 ARG 68 HB3 0.00 0.09 -0.04 -0.04 1.80 1.81 2fowA13 ARG 68 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 2fowA13 ARG 68 HG3 0.00 0.01 0.05 -0.04 1.67 1.68 2fowA13 ARG 68 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.14 2fowA13 ARG 68 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 2fowA13 SER 69 H 0.00 0.37 -0.41 -0.55 8.46 7.88 2fowA13 SER 69 HA 0.00 0.05 0.47 -0.75 4.49 4.26 2fowA13 SER 69 HB2 0.00 0.13 0.23 -0.04 3.95 4.27 2fowA13 SER 69 HB3 0.00 -0.07 0.08 -0.04 3.93 3.91 2fowA13 MET 70 H 0.00 0.37 -0.77 -0.55 8.47 7.52 2fowA13 MET 70 HA 0.00 0.18 0.94 -0.75 4.52 4.88 2fowA13 MET 70 HB2 0.00 0.07 0.12 -0.04 2.15 2.30 2fowA13 MET 70 HB3 0.00 -0.08 0.11 -0.04 2.03 2.02 2fowA13 MET 70 HG2 0.00 0.05 0.05 -0.04 2.63 2.69 2fowA13 MET 70 HG3 0.00 0.01 -0.11 -0.04 2.56 2.42 2fowA13 MET 70 HE3 0.00 0.02 -0.07 -0.04 2.10 2.00 2fowA13 GLY 71 H 0.00 0.18 0.16 -0.55 8.43 8.23 2fowA13 GLY 71 HA2 0.00 -0.07 0.52 -0.51 4.01 3.95 2fowA13 GLY 71 HA3 0.00 0.10 0.43 -0.51 4.01 4.04 2fowA13 ILE 72 H 0.00 0.49 0.07 -0.55 8.25 8.27 2fowA13 ILE 72 HA 0.00 0.12 0.91 -0.75 4.18 4.45 2fowA13 ILE 72 HB 0.00 -0.11 0.11 -0.04 1.89 1.85 2fowA13 ILE 72 HG12 0.00 0.11 0.07 -0.04 1.49 1.64 2fowA13 ILE 72 HG13 0.00 -0.16 -0.56 -0.04 1.21 0.45 2fowA13 ILE 72 HG23 0.00 0.02 -0.05 -0.04 0.93 0.85 2fowA13 ILE 72 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 2fowA13 VAL 73 H 0.00 0.54 0.05 -0.55 8.24 8.28 2fowA13 VAL 73 HA 0.00 0.18 0.81 -0.75 4.13 4.37 2fowA13 VAL 73 HB 0.00 -0.05 -0.12 -0.04 2.12 1.91 2fowA13 VAL 73 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 2fowA13 VAL 73 HG23 0.00 0.02 -0.28 -0.04 0.95 0.66 2fowA13 VAL 74 H 0.00 0.23 0.13 -0.55 8.24 8.05 2fowA13 VAL 74 HA 0.00 0.40 0.92 -0.75 4.13 4.70 2fowA13 VAL 74 HB 0.00 -0.05 0.02 -0.04 2.12 2.05 2fowA13 VAL 74 HG13 0.00 -0.00 -0.23 -0.04 0.97 0.70 2fowA13 VAL 74 HG23 0.00 -0.03 -0.39 -0.04 0.95 0.50 2fowA13 GLU 75 H 0.00 0.35 0.11 -0.55 8.60 8.52 2fowA13 GLU 75 HA 0.00 0.18 0.89 -0.75 4.29 4.61 2fowA13 GLU 75 HB2 0.00 -0.05 0.05 -0.04 2.09 2.06 2fowA13 GLU 75 HB3 0.00 0.06 -0.04 -0.04 1.99 1.97 2fowA13 GLU 75 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2fowA13 GLU 75 HG3 0.00 -0.03 -0.25 -0.04 2.34 2.03 2fowA13 ASP 76 H 0.00 0.22 0.05 -0.55 8.40 8.12 2fowA13 ASP 76 HA 0.00 0.05 0.32 -0.75 4.63 4.24 2fowA13 ASP 76 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 2fowA13 ASP 76 HB3 0.00 0.03 0.06 -0.04 2.70 2.75