============================================================================= 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 -1.865 9.112 -15.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fowA16 MET 1 HA -0.09 -0.08 0.22 -0.75 4.52 3.82 2fowA16 MET 1 HB2 -0.11 -0.03 0.06 -0.04 2.15 2.03 2fowA16 MET 1 HB3 -0.19 0.01 -0.07 -0.04 2.03 1.74 2fowA16 MET 1 HG2 -0.07 -0.02 -0.01 -0.04 2.63 2.49 2fowA16 MET 1 HG3 -0.07 0.02 0.02 -0.04 2.56 2.49 2fowA16 MET 1 HE3 -0.03 -0.01 -0.00 -0.04 2.10 2.02 2fowA16 THR 2 H -0.10 0.09 0.11 -0.55 8.28 7.83 2fowA16 THR 2 HA -0.22 0.19 0.81 -0.75 4.39 4.42 2fowA16 THR 2 HB -0.03 -0.01 -0.09 -0.04 4.32 4.15 2fowA16 THR 2 HG23 -0.03 0.00 0.00 -0.04 1.22 1.15 2fowA16 PHE 3 H -0.02 0.16 0.07 -0.55 8.34 8.00 2fowA16 PHE 3 HA 0.00 0.15 0.62 -0.75 4.62 4.64 2fowA16 PHE 3 HB2 0.00 -0.01 0.20 -0.04 3.15 3.30 2fowA16 PHE 3 HB3 0.00 0.01 0.19 -0.04 3.06 3.21 2fowA16 PHE 3 HD2 0.00 -0.00 0.02 -0.04 7.28 7.25 2fowA16 PHE 3 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 2fowA16 PHE 3 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 2fowA16 ILE 4 H 0.05 0.47 -0.25 -0.55 8.25 7.98 2fowA16 ILE 4 HA 0.06 0.04 0.49 -0.75 4.18 4.01 2fowA16 ILE 4 HB 0.03 0.18 0.03 -0.04 1.89 2.09 2fowA16 ILE 4 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 2fowA16 ILE 4 HG13 0.02 -0.18 -0.23 -0.04 1.21 0.78 2fowA16 ILE 4 HG23 0.02 -0.02 0.10 -0.04 0.93 0.99 2fowA16 ILE 4 HD13 -0.01 0.07 0.02 -0.04 0.88 0.91 2fowA16 THR 5 H 0.13 -0.10 -0.50 -0.55 8.28 7.25 2fowA16 THR 5 HA 0.07 -0.07 0.29 -0.75 4.39 3.92 2fowA16 THR 5 HB 0.03 0.18 0.26 -0.04 4.32 4.76 2fowA16 THR 5 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 2fowA16 LYS 6 H 0.03 0.04 0.07 -0.55 8.42 8.01 2fowA16 LYS 6 HA 0.02 0.02 0.42 -0.75 4.32 4.03 2fowA16 LYS 6 HB2 0.02 0.28 -0.02 -0.04 1.87 2.10 2fowA16 LYS 6 HB3 0.01 0.00 0.01 -0.04 1.79 1.78 2fowA16 LYS 6 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 2fowA16 LYS 6 HG3 0.02 -0.01 -0.23 -0.04 1.46 1.19 2fowA16 LYS 6 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2fowA16 LYS 6 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2fowA16 LYS 6 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2fowA16 LYS 6 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2fowA16 THR 7 H 0.02 0.14 0.10 -0.55 8.28 8.00 2fowA16 THR 7 HA 0.02 0.22 0.84 -0.75 4.39 4.71 2fowA16 THR 7 HB 0.03 0.02 -0.18 -0.04 4.32 4.15 2fowA16 THR 7 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 2fowA16 PRO 8 HA 0.00 0.13 0.43 -0.51 4.44 4.49 2fowA16 PRO 8 HB2 0.00 -0.04 0.02 -0.04 2.28 2.22 2fowA16 PRO 8 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2fowA16 PRO 8 HG2 0.00 -0.03 -0.01 -0.04 2.03 1.95 2fowA16 PRO 8 HG3 -0.00 0.07 0.02 -0.04 2.03 2.08 2fowA16 PRO 8 HD2 0.01 0.07 0.11 -0.04 3.68 3.83 2fowA16 PRO 8 HD3 0.01 0.21 0.16 -0.04 3.65 3.98 2fowA16 PRO 9 HA 0.00 0.16 0.44 -0.51 4.44 4.54 2fowA16 PRO 9 HB2 0.00 -0.10 -0.01 -0.04 2.28 2.14 2fowA16 PRO 9 HB3 0.00 0.13 0.10 -0.04 2.02 2.21 2fowA16 PRO 9 HG2 0.00 -0.14 0.09 -0.04 2.03 1.94 2fowA16 PRO 9 HG3 0.00 0.14 0.08 -0.04 2.03 2.21 2fowA16 PRO 9 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2fowA16 PRO 9 HD3 0.00 0.24 0.19 -0.04 3.65 4.04 2fowA16 ALA 10 H 0.00 0.18 0.11 -0.55 8.40 8.15 2fowA16 ALA 10 HA 0.00 0.08 0.25 -0.75 4.34 3.93 2fowA16 ALA 10 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2fowA16 ALA 11 H 0.00 0.08 -0.22 -0.55 8.40 7.71 2fowA16 ALA 11 HA 0.00 0.06 0.25 -0.75 4.34 3.90 2fowA16 ALA 11 HB3 0.00 0.01 0.02 -0.04 1.41 1.41 2fowA16 VAL 12 H 0.00 0.08 -0.10 -0.55 8.24 7.68 2fowA16 VAL 12 HA -0.00 0.06 0.29 -0.75 4.13 3.72 2fowA16 VAL 12 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 2fowA16 VAL 12 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 2fowA16 VAL 12 HG23 0.00 -0.00 0.06 -0.04 0.95 0.96 2fowA16 LEU 13 H 0.00 0.58 -0.26 -0.55 8.37 8.14 2fowA16 LEU 13 HA -0.00 -0.04 0.29 -0.75 4.35 3.85 2fowA16 LEU 13 HB2 0.00 -0.03 -0.23 -0.04 1.64 1.34 2fowA16 LEU 13 HB3 0.00 0.07 -0.16 -0.04 1.64 1.51 2fowA16 LEU 13 HG 0.00 -0.06 -0.33 -0.04 1.64 1.20 2fowA16 LEU 13 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2fowA16 LEU 13 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2fowA16 LEU 14 H 0.00 0.85 -0.30 -0.55 8.37 8.37 2fowA16 LEU 14 HA -0.00 -0.17 0.46 -0.75 4.35 3.89 2fowA16 LEU 14 HB2 0.00 0.28 0.28 -0.04 1.64 2.16 2fowA16 LEU 14 HB3 -0.00 -0.07 -0.02 -0.04 1.64 1.50 2fowA16 LEU 14 HG 0.00 -0.10 -0.04 -0.04 1.64 1.45 2fowA16 LEU 14 HD13 0.00 -0.05 -0.06 -0.04 0.93 0.79 2fowA16 LEU 14 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 2fowA16 LYS 15 H -0.00 0.61 0.10 -0.55 8.42 8.58 2fowA16 LYS 15 HA -0.00 -0.03 0.24 -0.75 4.32 3.77 2fowA16 LYS 15 HB2 -0.00 -0.12 0.03 -0.04 1.87 1.73 2fowA16 LYS 15 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.75 2fowA16 LYS 15 HG2 -0.00 0.06 -0.14 -0.04 1.46 1.34 2fowA16 LYS 15 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 2fowA16 LYS 15 HD2 -0.00 0.02 0.00 -0.04 1.69 1.66 2fowA16 LYS 15 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 2fowA16 LYS 15 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 2fowA16 LYS 15 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2fowA16 LYS 16 H -0.00 0.57 -0.87 -0.55 8.42 7.56 2fowA16 LYS 16 HA -0.00 0.06 0.44 -0.75 4.32 4.06 2fowA16 LYS 16 HB2 -0.00 0.02 0.17 -0.04 1.87 2.02 2fowA16 LYS 16 HB3 -0.01 -0.07 -0.01 -0.04 1.79 1.67 2fowA16 LYS 16 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.31 2fowA16 LYS 16 HG3 -0.00 -0.16 -0.28 -0.04 1.46 0.98 2fowA16 LYS 16 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.62 2fowA16 LYS 16 HD3 -0.00 -0.00 -0.09 -0.04 1.68 1.55 2fowA16 LYS 16 HE2 -0.00 -0.06 -0.08 -0.04 2.99 2.81 2fowA16 LYS 16 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2fowA16 ALA 17 H -0.00 0.54 0.22 -0.55 8.40 8.61 2fowA16 ALA 17 HA -0.01 0.04 0.47 -0.75 4.34 4.08 2fowA16 ALA 17 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2fowA16 ALA 18 H -0.00 0.22 0.19 -0.55 8.40 8.26 2fowA16 ALA 18 HA -0.00 0.00 0.50 -0.75 4.34 4.09 2fowA16 ALA 18 HB3 -0.00 -0.05 0.05 -0.04 1.41 1.37 2fowA16 GLY 19 H -0.00 0.35 -0.97 -0.55 8.43 7.26 2fowA16 GLY 19 HA2 -0.00 -0.02 0.57 -0.51 4.01 4.05 2fowA16 GLY 19 HA3 -0.00 0.15 0.39 -0.51 4.01 4.03 2fowA16 ILE 20 H -0.00 0.13 -0.63 -0.55 8.25 7.20 2fowA16 ILE 20 HA -0.00 0.05 0.29 -0.75 4.18 3.76 2fowA16 ILE 20 HB -0.00 -0.20 0.21 -0.04 1.89 1.85 2fowA16 ILE 20 HG12 -0.00 0.02 -0.58 -0.04 1.49 0.89 2fowA16 ILE 20 HG13 -0.00 -0.03 -0.13 -0.04 1.21 1.01 2fowA16 ILE 20 HG23 -0.00 0.02 -0.00 -0.04 0.93 0.90 2fowA16 ILE 20 HD13 -0.00 -0.03 0.07 -0.04 0.88 0.88 2fowA16 GLU 21 H -0.00 0.04 0.16 -0.55 8.60 8.25 2fowA16 GLU 21 HA -0.00 0.04 0.34 -0.75 4.29 3.91 2fowA16 GLU 21 HB2 -0.00 0.04 -0.02 -0.04 2.09 2.06 2fowA16 GLU 21 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 2fowA16 GLU 21 HG2 -0.00 -0.03 0.11 -0.04 2.34 2.37 2fowA16 GLU 21 HG3 -0.00 -0.10 -0.04 -0.04 2.34 2.16 2fowA16 SER 22 H -0.00 -0.10 -0.63 -0.55 8.46 7.18 2fowA16 SER 22 HA -0.00 0.10 0.34 -0.75 4.49 4.18 2fowA16 SER 22 HB2 -0.00 -0.04 0.46 -0.04 3.95 4.33 2fowA16 SER 22 HB3 -0.00 -0.14 0.05 -0.04 3.93 3.80 2fowA16 GLY 23 H -0.00 0.15 0.09 -0.55 8.43 8.13 2fowA16 GLY 23 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 2fowA16 GLY 23 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.83 2fowA16 SER 24 H -0.00 0.10 -0.58 -0.55 8.46 7.43 2fowA16 SER 24 HA -0.00 0.12 0.50 -0.75 4.49 4.35 2fowA16 SER 24 HB2 -0.00 -0.07 -0.11 -0.04 3.95 3.74 2fowA16 SER 24 HB3 -0.00 -0.07 -0.01 -0.04 3.93 3.81 2fowA16 GLY 25 H -0.00 0.17 0.08 -0.55 8.43 8.14 2fowA16 GLY 25 HA2 -0.00 0.21 0.78 -0.51 4.01 4.49 2fowA16 GLY 25 HA3 -0.00 0.03 0.30 -0.51 4.01 3.84 2fowA16 GLU 26 H -0.00 -0.09 -0.24 -0.55 8.60 7.72 2fowA16 GLU 26 HA -0.00 0.18 0.40 -0.75 4.29 4.11 2fowA16 GLU 26 HB2 -0.00 -0.07 -0.40 -0.04 2.09 1.58 2fowA16 GLU 26 HB3 -0.00 -0.05 0.21 -0.04 1.99 2.10 2fowA16 GLU 26 HG2 -0.00 -0.08 0.07 -0.04 2.34 2.29 2fowA16 GLU 26 HG3 -0.00 0.06 0.14 -0.04 2.34 2.50 2fowA16 PRO 27 HA -0.00 0.16 0.44 -0.51 4.44 4.53 2fowA16 PRO 27 HB2 -0.00 -0.23 0.16 -0.04 2.28 2.17 2fowA16 PRO 27 HB3 -0.00 0.12 0.06 -0.04 2.02 2.16 2fowA16 PRO 27 HG2 -0.00 -0.22 -0.04 -0.04 2.03 1.73 2fowA16 PRO 27 HG3 -0.00 0.13 -0.13 -0.04 2.03 2.00 2fowA16 PRO 27 HD2 -0.00 0.30 -0.07 -0.04 3.68 3.87 2fowA16 PRO 27 HD3 -0.00 0.03 -0.31 -0.04 3.65 3.33 2fowA16 ASN 28 H -0.00 0.07 0.16 -0.55 8.53 8.21 2fowA16 ASN 28 HA -0.00 0.27 0.73 -0.75 4.76 5.01 2fowA16 ASN 28 HB2 -0.00 0.05 0.00 -0.04 2.88 2.89 2fowA16 ASN 28 HB3 -0.00 0.05 0.06 -0.04 2.79 2.86 2fowA16 ASN 28 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 2fowA16 ASN 28 HD22 -0.00 0.01 0.04 -0.04 7.74 7.74 2fowA16 ARG 29 H -0.00 -0.03 0.08 -0.55 8.46 7.95 2fowA16 ARG 29 HA -0.00 0.17 0.52 -0.75 4.34 4.28 2fowA16 ARG 29 HB2 -0.00 -0.05 0.04 -0.04 1.90 1.85 2fowA16 ARG 29 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.79 2fowA16 ARG 29 HG2 -0.00 0.06 -0.04 -0.04 1.67 1.64 2fowA16 ARG 29 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.58 2fowA16 ARG 29 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2fowA16 ARG 29 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 2fowA16 ASN 30 H -0.00 -0.14 -0.56 -0.55 8.53 7.29 2fowA16 ASN 30 HA -0.00 0.05 0.14 -0.75 4.76 4.20 2fowA16 ASN 30 HB2 -0.00 0.12 0.15 -0.04 2.88 3.11 2fowA16 ASN 30 HB3 -0.00 0.14 0.03 -0.04 2.79 2.92 2fowA16 ASN 30 HD21 -0.00 -0.00 -0.18 -0.04 7.03 6.81 2fowA16 ASN 30 HD22 -0.00 0.03 -0.15 -0.04 7.74 7.58 2fowA16 LYS 31 H -0.00 -0.00 -0.25 -0.55 8.42 7.62 2fowA16 LYS 31 HA -0.00 -0.05 0.28 -0.75 4.32 3.80 2fowA16 LYS 31 HB2 -0.00 -0.10 -0.16 -0.04 1.87 1.57 2fowA16 LYS 31 HB3 -0.00 0.26 -0.16 -0.04 1.79 1.85 2fowA16 LYS 31 HG2 -0.00 0.24 -0.66 -0.04 1.46 1.00 2fowA16 LYS 31 HG3 -0.00 -0.10 -0.06 -0.04 1.46 1.26 2fowA16 LYS 31 HD2 -0.00 0.02 -0.13 -0.04 1.69 1.54 2fowA16 LYS 31 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 2fowA16 LYS 31 HE2 -0.00 -0.01 -0.14 -0.04 2.99 2.80 2fowA16 LYS 31 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.84 2fowA16 VAL 32 H -0.00 0.37 0.12 -0.55 8.24 8.18 2fowA16 VAL 32 HA -0.00 0.17 0.92 -0.75 4.13 4.47 2fowA16 VAL 32 HB -0.00 -0.11 0.17 -0.04 2.12 2.14 2fowA16 VAL 32 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 2fowA16 VAL 32 HG23 -0.00 0.10 0.12 -0.04 0.95 1.13 2fowA16 ALA 33 H -0.00 0.09 0.01 -0.55 8.40 7.96 2fowA16 ALA 33 HA -0.00 0.09 0.77 -0.75 4.34 4.44 2fowA16 ALA 33 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 2fowA16 THR 34 H -0.00 0.20 0.02 -0.55 8.28 7.94 2fowA16 THR 34 HA -0.00 0.20 0.96 -0.75 4.39 4.79 2fowA16 THR 34 HB -0.00 -0.03 0.17 -0.04 4.32 4.42 2fowA16 THR 34 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.13 2fowA16 ILE 35 H -0.00 0.36 0.14 -0.55 8.25 8.20 2fowA16 ILE 35 HA -0.00 0.11 0.82 -0.75 4.18 4.36 2fowA16 ILE 35 HB 0.00 -0.14 0.11 -0.04 1.89 1.82 2fowA16 ILE 35 HG12 -0.00 0.13 -0.02 -0.04 1.49 1.55 2fowA16 ILE 35 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.12 2fowA16 ILE 35 HG23 -0.00 0.03 -0.04 -0.04 0.93 0.88 2fowA16 ILE 35 HD13 0.00 -0.05 -0.06 -0.04 0.88 0.73 2fowA16 LYS 36 H 0.00 0.10 0.21 -0.55 8.42 8.17 2fowA16 LYS 36 HA 0.00 0.18 0.75 -0.75 4.32 4.49 2fowA16 LYS 36 HB2 0.00 0.09 0.18 -0.04 1.87 2.09 2fowA16 LYS 36 HB3 0.00 -0.22 0.16 -0.04 1.79 1.70 2fowA16 LYS 36 HG2 0.00 0.21 0.16 -0.04 1.46 1.79 2fowA16 LYS 36 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 2fowA16 LYS 36 HD2 0.00 0.06 0.00 -0.04 1.69 1.71 2fowA16 LYS 36 HD3 0.00 -0.03 0.06 -0.04 1.68 1.67 2fowA16 LYS 36 HE2 0.00 -0.07 0.10 -0.04 2.99 2.98 2fowA16 LYS 36 HE3 0.00 0.17 0.02 -0.04 2.99 3.14 2fowA16 ARG 37 H 0.00 0.33 0.25 -0.55 8.46 8.49 2fowA16 ARG 37 HA 0.00 0.07 0.40 -0.75 4.34 4.06 2fowA16 ARG 37 HB2 0.00 0.03 0.13 -0.04 1.90 2.03 2fowA16 ARG 37 HB3 0.00 0.00 0.03 -0.04 1.80 1.79 2fowA16 ARG 37 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 2fowA16 ARG 37 HG3 0.00 0.02 -0.06 -0.04 1.67 1.60 2fowA16 ARG 37 HD2 0.00 0.01 -0.07 -0.04 3.22 3.12 2fowA16 ARG 37 HD3 0.00 0.02 0.13 -0.04 3.22 3.33 2fowA16 ASP 38 H 0.00 0.03 -0.48 -0.55 8.40 7.40 2fowA16 ASP 38 HA 0.00 0.10 0.37 -0.75 4.63 4.35 2fowA16 ASP 38 HB2 0.00 -0.06 0.08 -0.04 2.71 2.69 2fowA16 ASP 38 HB3 0.00 0.08 -0.07 -0.04 2.70 2.66 2fowA16 LYS 39 H 0.00 0.27 -0.30 -0.55 8.42 7.84 2fowA16 LYS 39 HA 0.00 0.15 0.56 -0.75 4.32 4.28 2fowA16 LYS 39 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 2fowA16 LYS 39 HB3 0.00 0.06 -0.05 -0.04 1.79 1.75 2fowA16 LYS 39 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 2fowA16 LYS 39 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 2fowA16 LYS 39 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.66 2fowA16 LYS 39 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.59 2fowA16 LYS 39 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2fowA16 LYS 39 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2fowA16 VAL 40 H 0.00 0.31 -0.05 -0.55 8.24 7.95 2fowA16 VAL 40 HA 0.00 0.06 0.32 -0.75 4.13 3.76 2fowA16 VAL 40 HB 0.00 0.01 0.04 -0.04 2.12 2.13 2fowA16 VAL 40 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 2fowA16 VAL 40 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 2fowA16 ARG 41 H 0.00 0.11 -1.02 -0.55 8.46 7.01 2fowA16 ARG 41 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 2fowA16 ARG 41 HB2 0.00 0.01 0.05 -0.04 1.90 1.92 2fowA16 ARG 41 HB3 0.00 0.07 0.20 -0.04 1.80 2.03 2fowA16 ARG 41 HG2 0.01 0.03 -0.24 -0.04 1.67 1.42 2fowA16 ARG 41 HG3 0.01 -0.07 -0.07 -0.04 1.67 1.49 2fowA16 ARG 41 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 2fowA16 ARG 41 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 2fowA16 GLU 42 H 0.01 0.45 -0.00 -0.55 8.60 8.51 2fowA16 GLU 42 HA 0.01 0.02 0.40 -0.75 4.29 3.97 2fowA16 GLU 42 HB2 0.01 0.08 0.21 -0.04 2.09 2.34 2fowA16 GLU 42 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 2fowA16 GLU 42 HG2 0.01 -0.06 0.04 -0.04 2.34 2.30 2fowA16 GLU 42 HG3 0.01 0.06 0.10 -0.04 2.34 2.46 2fowA16 ILE 43 H 0.01 0.68 -0.20 -0.55 8.25 8.18 2fowA16 ILE 43 HA 0.01 0.02 0.27 -0.75 4.18 3.73 2fowA16 ILE 43 HB 0.00 -0.04 0.07 -0.04 1.89 1.89 2fowA16 ILE 43 HG12 0.00 0.16 -0.02 -0.04 1.49 1.59 2fowA16 ILE 43 HG13 0.00 -0.09 -0.20 -0.04 1.21 0.88 2fowA16 ILE 43 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.66 2fowA16 ILE 43 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.74 2fowA16 ALA 44 H 0.01 0.44 -0.40 -0.55 8.40 7.90 2fowA16 ALA 44 HA 0.01 -0.03 0.27 -0.75 4.34 3.84 2fowA16 ALA 44 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2fowA16 GLU 45 H 0.01 0.37 -0.26 -0.55 8.60 8.18 2fowA16 GLU 45 HA 0.02 -0.06 0.36 -0.75 4.29 3.86 2fowA16 GLU 45 HB2 0.02 0.11 0.22 -0.04 2.09 2.39 2fowA16 GLU 45 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 2fowA16 GLU 45 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 2fowA16 GLU 45 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 2fowA16 LEU 46 H 0.02 0.67 -0.28 -0.55 8.37 8.23 2fowA16 LEU 46 HA 0.04 0.01 0.42 -0.75 4.35 4.07 2fowA16 LEU 46 HB2 0.02 0.13 0.19 -0.04 1.64 1.93 2fowA16 LEU 46 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 2fowA16 LEU 46 HG 0.03 -0.03 -0.07 -0.04 1.64 1.53 2fowA16 LEU 46 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 2fowA16 LEU 46 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 2fowA16 LYS 47 H 0.02 0.52 0.02 -0.55 8.42 8.43 2fowA16 LYS 47 HA 0.02 0.07 0.39 -0.75 4.32 4.04 2fowA16 LYS 47 HB2 0.01 0.07 0.00 -0.04 1.87 1.91 2fowA16 LYS 47 HB3 0.01 -0.05 0.01 -0.04 1.79 1.71 2fowA16 LYS 47 HG2 0.01 -0.21 0.03 -0.04 1.46 1.25 2fowA16 LYS 47 HG3 0.01 0.09 0.01 -0.04 1.46 1.52 2fowA16 LYS 47 HD2 0.01 0.15 -0.18 -0.04 1.69 1.62 2fowA16 LYS 47 HD3 0.01 0.12 0.04 -0.04 1.68 1.80 2fowA16 LYS 47 HE2 0.01 -0.32 0.09 -0.04 2.99 2.72 2fowA16 LYS 47 HE3 0.01 -0.14 0.04 -0.04 2.99 2.86 2fowA16 MET 48 H 0.02 0.21 -1.25 -0.55 8.47 6.90 2fowA16 MET 48 HA 0.01 -0.16 0.37 -0.75 4.52 3.98 2fowA16 MET 48 HB2 0.01 0.14 0.20 -0.04 2.15 2.46 2fowA16 MET 48 HB3 0.01 0.01 0.01 -0.04 2.03 2.02 2fowA16 MET 48 HG2 0.01 -0.11 -0.03 -0.04 2.63 2.46 2fowA16 MET 48 HG3 0.01 -0.09 -0.07 -0.04 2.56 2.37 2fowA16 MET 48 HE3 0.00 -0.03 -0.07 -0.04 2.10 1.96 2fowA16 PRO 49 HA 0.01 0.01 0.50 -0.51 4.44 4.44 2fowA16 PRO 49 HB2 0.01 -0.02 0.13 -0.04 2.28 2.36 2fowA16 PRO 49 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 2fowA16 PRO 49 HG2 0.03 -0.04 0.12 -0.04 2.03 2.09 2fowA16 PRO 49 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 2fowA16 PRO 49 HD2 0.02 0.10 -0.19 -0.04 3.68 3.56 2fowA16 PRO 49 HD3 0.02 0.21 0.10 -0.04 3.65 3.94 2fowA16 ASP 50 H 0.01 0.21 0.27 -0.55 8.40 8.34 2fowA16 ASP 50 HA 0.00 -0.02 0.33 -0.75 4.63 4.19 2fowA16 ASP 50 HB2 0.01 0.16 0.45 -0.04 2.71 3.29 2fowA16 ASP 50 HB3 0.01 -0.07 0.22 -0.04 2.70 2.82 2fowA16 LEU 51 H 0.01 0.16 -0.10 -0.55 8.37 7.90 2fowA16 LEU 51 HA 0.01 0.10 0.39 -0.75 4.35 4.10 2fowA16 LEU 51 HB2 0.01 -0.45 0.17 -0.04 1.64 1.33 2fowA16 LEU 51 HB3 0.01 0.42 0.08 -0.04 1.64 2.10 2fowA16 LEU 51 HG 0.01 0.42 0.19 -0.04 1.64 2.22 2fowA16 LEU 51 HD13 0.00 -0.06 -0.36 -0.04 0.93 0.48 2fowA16 LEU 51 HD23 0.01 -0.06 -0.07 -0.04 0.89 0.72 2fowA16 ASN 52 H 0.00 -0.01 0.19 -0.55 8.53 8.16 2fowA16 ASN 52 HA 0.00 0.27 0.87 -0.75 4.76 5.15 2fowA16 ASN 52 HB2 0.00 -0.06 -0.02 -0.04 2.88 2.77 2fowA16 ASN 52 HB3 0.00 0.04 0.11 -0.04 2.79 2.90 2fowA16 ASN 52 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 2fowA16 ASN 52 HD22 0.00 -0.02 0.04 -0.04 7.74 7.73 2fowA16 ALA 53 H 0.00 -0.12 0.05 -0.55 8.40 7.79 2fowA16 ALA 53 HA 0.00 0.10 0.31 -0.75 4.34 3.99 2fowA16 ALA 53 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 2fowA16 ALA 54 H 0.00 -0.05 0.11 -0.55 8.40 7.92 2fowA16 ALA 54 HA 0.00 0.30 0.76 -0.75 4.34 4.64 2fowA16 ALA 54 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2fowA16 SER 55 H 0.00 0.01 0.13 -0.55 8.46 8.06 2fowA16 SER 55 HA 0.00 0.18 0.37 -0.75 4.49 4.29 2fowA16 SER 55 HB2 0.00 -0.05 -0.34 -0.04 3.95 3.52 2fowA16 SER 55 HB3 0.00 -0.14 0.01 -0.04 3.93 3.76 2fowA16 ILE 56 H 0.00 0.26 0.13 -0.55 8.25 8.09 2fowA16 ILE 56 HA 0.00 0.14 0.38 -0.75 4.18 3.94 2fowA16 ILE 56 HB 0.00 -0.13 0.21 -0.04 1.89 1.94 2fowA16 ILE 56 HG12 0.00 -0.04 0.15 -0.04 1.49 1.56 2fowA16 ILE 56 HG13 0.00 0.07 0.07 -0.04 1.21 1.31 2fowA16 ILE 56 HG23 0.00 0.03 -0.04 -0.04 0.93 0.88 2fowA16 ILE 56 HD13 0.00 0.03 0.00 -0.04 0.88 0.87 2fowA16 GLU 57 H 0.00 0.16 0.00 -0.55 8.60 8.22 2fowA16 GLU 57 HA 0.00 0.08 0.35 -0.75 4.29 3.97 2fowA16 GLU 57 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2fowA16 GLU 57 HB3 0.00 0.06 -0.10 -0.04 1.99 1.92 2fowA16 GLU 57 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 2fowA16 GLU 57 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 2fowA16 ALA 58 H 0.00 -0.02 -0.67 -0.55 8.40 7.17 2fowA16 ALA 58 HA 0.00 0.10 0.42 -0.75 4.34 4.11 2fowA16 ALA 58 HB3 0.00 -0.01 0.07 -0.04 1.41 1.44 2fowA16 ALA 59 H 0.00 0.89 0.09 -0.55 8.40 8.83 2fowA16 ALA 59 HA 0.00 -0.05 0.52 -0.75 4.34 4.05 2fowA16 ALA 59 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 2fowA16 MET 60 H 0.00 0.48 -0.07 -0.55 8.47 8.33 2fowA16 MET 60 HA 0.00 0.01 0.37 -0.75 4.52 4.14 2fowA16 MET 60 HB2 0.00 -0.04 0.04 -0.04 2.15 2.12 2fowA16 MET 60 HB3 0.00 0.03 0.07 -0.04 2.03 2.09 2fowA16 MET 60 HG2 0.00 -0.14 0.12 -0.04 2.63 2.58 2fowA16 MET 60 HG3 0.00 0.19 -0.02 -0.04 2.56 2.69 2fowA16 MET 60 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 2fowA16 ARG 61 H 0.00 0.28 -0.64 -0.55 8.46 7.55 2fowA16 ARG 61 HA 0.00 0.03 0.45 -0.75 4.34 4.07 2fowA16 ARG 61 HB2 0.00 0.10 0.28 -0.04 1.90 2.24 2fowA16 ARG 61 HB3 0.00 -0.02 0.12 -0.04 1.80 1.86 2fowA16 ARG 61 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 2fowA16 ARG 61 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 2fowA16 ARG 61 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 2fowA16 ARG 61 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 2fowA16 MET 62 H 0.00 0.42 0.11 -0.55 8.47 8.46 2fowA16 MET 62 HA 0.00 0.06 0.46 -0.75 4.52 4.29 2fowA16 MET 62 HB2 0.00 0.03 0.17 -0.04 2.15 2.31 2fowA16 MET 62 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.92 2fowA16 MET 62 HG2 0.00 0.01 0.01 -0.04 2.63 2.61 2fowA16 MET 62 HG3 0.00 0.00 0.03 -0.04 2.56 2.56 2fowA16 MET 62 HE3 0.00 0.01 -0.10 -0.04 2.10 1.97 2fowA16 ILE 63 H 0.00 0.81 -0.07 -0.55 8.25 8.45 2fowA16 ILE 63 HA 0.00 -0.06 0.38 -0.75 4.18 3.75 2fowA16 ILE 63 HB 0.00 0.01 0.09 -0.04 1.89 1.96 2fowA16 ILE 63 HG12 0.00 0.04 0.09 -0.04 1.49 1.58 2fowA16 ILE 63 HG13 0.00 -0.06 -0.15 -0.04 1.21 0.96 2fowA16 ILE 63 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 2fowA16 ILE 63 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 2fowA16 GLU 64 H 0.00 0.60 -0.22 -0.55 8.60 8.43 2fowA16 GLU 64 HA 0.00 -0.02 0.46 -0.75 4.29 3.97 2fowA16 GLU 64 HB2 0.00 0.23 0.29 -0.04 2.09 2.57 2fowA16 GLU 64 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 2fowA16 GLU 64 HG2 0.00 -0.09 0.06 -0.04 2.34 2.27 2fowA16 GLU 64 HG3 0.00 -0.03 0.12 -0.04 2.34 2.38 2fowA16 GLY 65 H 0.00 0.45 -0.00 -0.55 8.43 8.33 2fowA16 GLY 65 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 2fowA16 GLY 65 HA3 0.00 0.05 0.32 -0.51 4.01 3.86 2fowA16 THR 66 H 0.00 0.27 -0.95 -0.55 8.28 7.06 2fowA16 THR 66 HA 0.00 0.05 0.52 -0.75 4.39 4.21 2fowA16 THR 66 HB 0.00 0.21 0.20 -0.04 4.32 4.69 2fowA16 THR 66 HG23 0.00 -0.06 -0.07 -0.04 1.22 1.05 2fowA16 ALA 67 H 0.00 0.53 0.15 -0.55 8.40 8.54 2fowA16 ALA 67 HA 0.00 -0.09 0.41 -0.75 4.34 3.91 2fowA16 ALA 67 HB3 0.00 -0.00 0.20 -0.04 1.41 1.57 2fowA16 ARG 68 H 0.00 0.41 -0.26 -0.55 8.46 8.06 2fowA16 ARG 68 HA 0.00 0.01 0.28 -0.75 4.34 3.88 2fowA16 ARG 68 HB2 0.00 0.14 0.04 -0.04 1.90 2.04 2fowA16 ARG 68 HB3 0.00 0.01 0.02 -0.04 1.80 1.78 2fowA16 ARG 68 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 2fowA16 ARG 68 HG3 0.00 -0.01 0.02 -0.04 1.67 1.63 2fowA16 ARG 68 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 2fowA16 ARG 68 HD3 0.00 0.04 0.00 -0.04 3.22 3.22 2fowA16 SER 69 H 0.00 0.39 -0.76 -0.55 8.46 7.55 2fowA16 SER 69 HA 0.00 0.04 0.50 -0.75 4.49 4.29 2fowA16 SER 69 HB2 0.00 -0.03 0.08 -0.04 3.95 3.95 2fowA16 SER 69 HB3 0.00 -0.10 0.16 -0.04 3.93 3.95 2fowA16 MET 70 H 0.00 0.59 -0.44 -0.55 8.47 8.08 2fowA16 MET 70 HA -0.00 0.22 0.91 -0.75 4.52 4.89 2fowA16 MET 70 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 2fowA16 MET 70 HB3 -0.00 -0.07 0.11 -0.04 2.03 2.03 2fowA16 MET 70 HG2 -0.00 0.12 0.02 -0.04 2.63 2.73 2fowA16 MET 70 HG3 0.00 -0.04 -0.17 -0.04 2.56 2.31 2fowA16 MET 70 HE3 -0.00 0.02 -0.05 -0.04 2.10 2.03 2fowA16 GLY 71 H -0.00 0.08 0.06 -0.55 8.43 8.03 2fowA16 GLY 71 HA2 -0.00 0.22 0.16 -0.51 4.01 3.89 2fowA16 GLY 71 HA3 -0.00 0.04 0.30 -0.51 4.01 3.83 2fowA16 ILE 72 H -0.00 0.42 -0.06 -0.55 8.25 8.07 2fowA16 ILE 72 HA -0.00 0.37 0.97 -0.75 4.18 4.77 2fowA16 ILE 72 HB 0.00 -0.10 0.07 -0.04 1.89 1.82 2fowA16 ILE 72 HG12 -0.00 -0.02 -0.58 -0.04 1.49 0.85 2fowA16 ILE 72 HG13 -0.00 0.29 -0.18 -0.04 1.21 1.27 2fowA16 ILE 72 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 2fowA16 ILE 72 HD13 -0.00 -0.06 -0.29 -0.04 0.88 0.49 2fowA16 VAL 73 H -0.00 0.39 0.16 -0.55 8.24 8.24 2fowA16 VAL 73 HA 0.00 0.12 0.71 -0.75 4.13 4.20 2fowA16 VAL 73 HB 0.00 -0.08 0.03 -0.04 2.12 2.02 2fowA16 VAL 73 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2fowA16 VAL 73 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 2fowA16 VAL 74 H 0.00 0.15 0.15 -0.55 8.24 7.99 2fowA16 VAL 74 HA 0.00 0.45 0.83 -0.75 4.13 4.66 2fowA16 VAL 74 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 2fowA16 VAL 74 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 2fowA16 VAL 74 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 2fowA16 GLU 75 H 0.00 0.59 0.31 -0.55 8.60 8.95 2fowA16 GLU 75 HA 0.00 0.20 0.79 -0.75 4.29 4.52 2fowA16 GLU 75 HB2 0.00 0.12 -0.14 -0.04 2.09 2.03 2fowA16 GLU 75 HB3 0.00 -0.10 -0.10 -0.04 1.99 1.75 2fowA16 GLU 75 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 2fowA16 GLU 75 HG3 0.00 0.06 -0.07 -0.04 2.34 2.29 2fowA16 ASP 76 H 0.00 0.21 0.05 -0.55 8.40 8.12 2fowA16 ASP 76 HA 0.00 0.10 0.33 -0.75 4.63 4.31 2fowA16 ASP 76 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 2fowA16 ASP 76 HB3 0.00 0.05 0.05 -0.04 2.70 2.76