============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 -27.218 -1.707 -5.465 -99.200 -91.000 PHE 45 1.000 -23.422 -0.580 6.325 -99.200 -91.000 TYR 59 0.840 -18.465 -5.873 10.652 -99.200 -91.000 HIS 68 0.900 -19.920 4.565 2.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdfB1 MET 1 HA -0.03 -0.11 0.25 -0.75 4.52 3.87 2kdfB1 MET 1 HB2 -0.02 -0.13 -0.10 -0.04 2.15 1.86 2kdfB1 MET 1 HB3 -0.01 -0.02 0.05 -0.04 2.03 2.00 2kdfB1 MET 1 HG2 -0.02 0.22 0.11 -0.04 2.63 2.89 2kdfB1 MET 1 HG3 -0.03 -0.08 -0.25 -0.04 2.56 2.16 2kdfB1 MET 1 HE3 -0.03 0.00 -0.52 -0.04 2.10 1.52 2kdfB1 GLN 2 H -0.07 0.09 0.11 -0.55 8.47 8.06 2kdfB1 GLN 2 HA -0.15 0.29 0.57 -0.75 4.36 4.32 2kdfB1 GLN 2 HB2 -0.14 -0.04 0.15 -0.04 2.15 2.07 2kdfB1 GLN 2 HB3 -0.30 0.01 -0.11 -0.04 2.02 1.58 2kdfB1 GLN 2 HG2 -0.10 -0.01 -0.15 -0.04 2.40 2.10 2kdfB1 GLN 2 HG3 -0.07 0.00 -0.14 -0.04 2.39 2.14 2kdfB1 GLN 2 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 2kdfB1 GLN 2 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.55 2kdfB1 ILE 3 H -0.18 0.57 0.33 -0.55 8.25 8.42 2kdfB1 ILE 3 HA -0.13 -0.03 0.82 -0.75 4.18 4.09 2kdfB1 ILE 3 HB -0.01 0.19 0.03 -0.04 1.89 2.05 2kdfB1 ILE 3 HG12 -0.08 0.16 0.16 -0.04 1.49 1.68 2kdfB1 ILE 3 HG13 -0.09 -0.10 -0.01 -0.04 1.21 0.96 2kdfB1 ILE 3 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 2kdfB1 ILE 3 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2kdfB1 PHE 4 H 0.16 0.48 0.04 -0.55 8.34 8.47 2kdfB1 PHE 4 HA -0.00 0.35 0.91 -0.75 4.62 5.12 2kdfB1 PHE 4 HB2 0.00 0.03 -0.06 -0.04 3.15 3.08 2kdfB1 PHE 4 HB3 -0.01 -0.05 -0.09 -0.04 3.06 2.87 2kdfB1 PHE 4 HD2 0.00 0.02 -0.23 -0.04 7.28 7.04 2kdfB1 PHE 4 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.28 2kdfB1 PHE 4 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 2kdfB1 VAL 5 H 0.08 0.69 0.36 -0.55 8.24 8.82 2kdfB1 VAL 5 HA 0.03 0.07 0.99 -0.75 4.13 4.47 2kdfB1 VAL 5 HB 0.02 -0.04 0.18 -0.04 2.12 2.23 2kdfB1 VAL 5 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.76 2kdfB1 VAL 5 HG23 0.01 0.02 -0.25 -0.04 0.95 0.68 2kdfB1 LYS 6 H -0.08 0.55 0.38 -0.55 8.42 8.71 2kdfB1 LYS 6 HA -0.01 0.27 1.02 -0.75 4.32 4.84 2kdfB1 LYS 6 HB2 -0.22 0.09 0.27 -0.04 1.87 1.97 2kdfB1 LYS 6 HB3 -0.11 0.05 0.09 -0.04 1.79 1.78 2kdfB1 LYS 6 HG2 -0.03 0.03 -0.08 -0.04 1.46 1.34 2kdfB1 LYS 6 HG3 -0.06 -0.06 -0.06 -0.04 1.46 1.25 2kdfB1 LYS 6 HD2 -0.09 -0.00 -0.01 -0.04 1.69 1.54 2kdfB1 LYS 6 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.55 2kdfB1 LYS 6 HE2 -0.05 -0.01 -0.13 -0.04 2.99 2.77 2kdfB1 LYS 6 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.80 2kdfB1 THR 7 H -0.01 0.44 0.36 -0.55 8.28 8.53 2kdfB1 THR 7 HA 0.01 0.38 0.89 -0.75 4.39 4.92 2kdfB1 THR 7 HB 0.01 -0.07 0.15 -0.04 4.32 4.37 2kdfB1 THR 7 HG23 0.01 0.04 -0.14 -0.04 1.22 1.09 2kdfB1 LEU 8 H 0.01 0.20 0.14 -0.55 8.37 8.18 2kdfB1 LEU 8 HA 0.02 0.16 0.74 -0.75 4.35 4.52 2kdfB1 LEU 8 HB2 0.01 -0.01 0.18 -0.04 1.64 1.79 2kdfB1 LEU 8 HB3 0.01 0.02 0.25 -0.04 1.64 1.88 2kdfB1 LEU 8 HG 0.03 0.09 -0.07 -0.04 1.64 1.65 2kdfB1 LEU 8 HD13 0.02 -0.02 0.06 -0.04 0.93 0.95 2kdfB1 LEU 8 HD23 0.03 0.01 0.03 -0.04 0.89 0.91 2kdfB1 THR 9 H 0.01 0.02 -0.47 -0.55 8.28 7.29 2kdfB1 THR 9 HA 0.00 0.21 0.69 -0.75 4.39 4.54 2kdfB1 THR 9 HB 0.00 0.05 0.12 -0.04 4.32 4.46 2kdfB1 THR 9 HG23 0.01 -0.02 -0.26 -0.04 1.22 0.91 2kdfB1 GLY 10 H 0.00 0.17 -0.04 -0.55 8.43 8.02 2kdfB1 GLY 10 HA2 -0.00 0.03 0.29 -0.51 4.01 3.81 2kdfB1 GLY 10 HA3 -0.00 0.08 0.40 -0.51 4.01 3.98 2kdfB1 LYS 11 H -0.00 -0.04 -0.13 -0.55 8.42 7.69 2kdfB1 LYS 11 HA 0.00 0.20 0.85 -0.75 4.32 4.62 2kdfB1 LYS 11 HB2 0.00 0.11 -0.25 -0.04 1.87 1.70 2kdfB1 LYS 11 HB3 0.01 -0.12 -0.03 -0.04 1.79 1.61 2kdfB1 LYS 11 HG2 0.01 0.02 0.02 -0.04 1.46 1.48 2kdfB1 LYS 11 HG3 0.01 0.05 0.00 -0.04 1.46 1.48 2kdfB1 LYS 11 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 2kdfB1 LYS 11 HD3 0.01 -0.08 -0.13 -0.04 1.68 1.45 2kdfB1 LYS 11 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 2kdfB1 LYS 11 HE3 0.02 0.07 -0.11 -0.04 2.99 2.93 2kdfB1 THR 12 H 0.02 0.26 0.17 -0.55 8.28 8.18 2kdfB1 THR 12 HA 0.03 0.31 0.88 -0.75 4.39 4.85 2kdfB1 THR 12 HB 0.05 0.01 -0.02 -0.04 4.32 4.31 2kdfB1 THR 12 HG23 0.09 -0.00 -0.21 -0.04 1.22 1.05 2kdfB1 ILE 13 H 0.07 0.42 0.27 -0.55 8.25 8.46 2kdfB1 ILE 13 HA 0.05 0.16 0.92 -0.75 4.18 4.56 2kdfB1 ILE 13 HB 0.02 -0.03 0.10 -0.04 1.89 1.94 2kdfB1 ILE 13 HG12 0.02 0.07 -0.17 -0.04 1.49 1.37 2kdfB1 ILE 13 HG13 0.02 -0.06 -0.38 -0.04 1.21 0.76 2kdfB1 ILE 13 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.81 2kdfB1 ILE 13 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2kdfB1 THR 14 H 0.01 0.19 0.16 -0.55 8.28 8.09 2kdfB1 THR 14 HA -0.34 0.41 0.90 -0.75 4.39 4.61 2kdfB1 THR 14 HB -0.07 -0.01 0.10 -0.04 4.32 4.30 2kdfB1 THR 14 HG23 -0.54 -0.01 -0.20 -0.04 1.22 0.43 2kdfB1 LEU 15 H -0.22 0.56 0.25 -0.55 8.37 8.42 2kdfB1 LEU 15 HA -0.07 0.13 0.83 -0.75 4.35 4.48 2kdfB1 LEU 15 HB2 -0.07 -0.01 0.05 -0.04 1.64 1.57 2kdfB1 LEU 15 HB3 -0.05 0.02 -0.10 -0.04 1.64 1.47 2kdfB1 LEU 15 HG -0.05 -0.03 -0.85 -0.04 1.64 0.67 2kdfB1 LEU 15 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2kdfB1 LEU 15 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 2kdfB1 GLU 16 H -0.06 0.16 0.07 -0.55 8.60 8.23 2kdfB1 GLU 16 HA -0.07 0.08 0.34 -0.75 4.29 3.88 2kdfB1 GLU 16 HB2 -0.05 -0.05 0.10 -0.04 2.09 2.05 2kdfB1 GLU 16 HB3 -0.04 -0.01 0.19 -0.04 1.99 2.09 2kdfB1 GLU 16 HG2 -0.03 0.10 -0.14 -0.04 2.34 2.23 2kdfB1 GLU 16 HG3 -0.04 -0.03 -0.10 -0.04 2.34 2.13 2kdfB1 VAL 17 H -0.06 0.80 0.44 -0.55 8.24 8.87 2kdfB1 VAL 17 HA -0.03 0.09 0.78 -0.75 4.13 4.21 2kdfB1 VAL 17 HB -0.03 -0.17 0.14 -0.04 2.12 2.02 2kdfB1 VAL 17 HG13 -0.04 -0.01 -0.37 -0.04 0.97 0.52 2kdfB1 VAL 17 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 2kdfB1 GLU 18 H -0.02 0.10 0.19 -0.55 8.60 8.33 2kdfB1 GLU 18 HA -0.02 0.30 0.76 -0.75 4.29 4.58 2kdfB1 GLU 18 HB2 -0.01 -0.07 -0.02 -0.04 2.09 1.94 2kdfB1 GLU 18 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 2kdfB1 GLU 18 HG2 -0.02 0.06 -0.62 -0.04 2.34 1.73 2kdfB1 GLU 18 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.15 2kdfB1 PRO 19 HA -0.02 0.12 0.45 -0.51 4.44 4.48 2kdfB1 PRO 19 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.29 2kdfB1 PRO 19 HB3 -0.02 0.17 0.13 -0.04 2.02 2.25 2kdfB1 PRO 19 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 2kdfB1 PRO 19 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 2kdfB1 PRO 19 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 2kdfB1 PRO 19 HD3 -0.01 0.22 0.18 -0.04 3.65 4.00 2kdfB1 SER 20 H -0.01 0.11 -0.43 -0.55 8.46 7.58 2kdfB1 SER 20 HA -0.01 0.13 0.79 -0.75 4.49 4.64 2kdfB1 SER 20 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 2kdfB1 SER 20 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 2kdfB1 ASP 21 H -0.01 0.28 -0.25 -0.55 8.40 7.87 2kdfB1 ASP 21 HA -0.00 0.13 0.73 -0.75 4.63 4.73 2kdfB1 ASP 21 HB2 -0.01 0.18 0.19 -0.04 2.71 3.03 2kdfB1 ASP 21 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.70 2kdfB1 THR 22 H 0.00 0.11 0.17 -0.55 8.28 8.02 2kdfB1 THR 22 HA 0.02 0.25 0.59 -0.75 4.39 4.51 2kdfB1 THR 22 HB 0.01 0.21 0.12 -0.04 4.32 4.62 2kdfB1 THR 22 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 2kdfB1 ILE 23 H 0.04 0.79 0.22 -0.55 8.25 8.74 2kdfB1 ILE 23 HA 0.01 0.00 0.34 -0.75 4.18 3.78 2kdfB1 ILE 23 HB 0.03 0.04 0.19 -0.04 1.89 2.12 2kdfB1 ILE 23 HG12 0.09 0.18 -0.16 -0.04 1.49 1.56 2kdfB1 ILE 23 HG13 0.05 0.01 -0.12 -0.04 1.21 1.10 2kdfB1 ILE 23 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.65 2kdfB1 ILE 23 HD13 0.00 -0.02 -0.19 -0.04 0.88 0.63 2kdfB1 GLU 24 H 0.01 0.39 -0.07 -0.55 8.60 8.39 2kdfB1 GLU 24 HA 0.01 0.05 0.41 -0.75 4.29 4.00 2kdfB1 GLU 24 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 2kdfB1 GLU 24 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 2kdfB1 GLU 24 HG2 0.00 0.00 -0.15 -0.04 2.34 2.15 2kdfB1 GLU 24 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 2kdfB1 ASN 25 H 0.00 0.19 -0.40 -0.55 8.53 7.77 2kdfB1 ASN 25 HA -0.00 0.06 0.45 -0.75 4.76 4.51 2kdfB1 ASN 25 HB2 0.00 0.09 0.19 -0.04 2.88 3.13 2kdfB1 ASN 25 HB3 -0.00 0.02 -0.02 -0.04 2.79 2.74 2kdfB1 ASN 25 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 2kdfB1 ASN 25 HD22 -0.00 0.01 0.07 -0.04 7.74 7.78 2kdfB1 VAL 26 H -0.00 0.39 -0.20 -0.55 8.24 7.88 2kdfB1 VAL 26 HA -0.01 0.03 0.41 -0.75 4.13 3.80 2kdfB1 VAL 26 HB -0.00 0.15 0.13 -0.04 2.12 2.35 2kdfB1 VAL 26 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 2kdfB1 VAL 26 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.86 2kdfB1 LYS 27 H -0.00 0.61 -0.09 -0.55 8.42 8.39 2kdfB1 LYS 27 HA -0.00 -0.00 0.33 -0.75 4.32 3.90 2kdfB1 LYS 27 HB2 0.00 0.09 0.13 -0.04 1.87 2.04 2kdfB1 LYS 27 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2kdfB1 LYS 27 HG2 0.00 -0.08 -0.05 -0.04 1.46 1.29 2kdfB1 LYS 27 HG3 0.00 0.22 -0.01 -0.04 1.46 1.63 2kdfB1 LYS 27 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 2kdfB1 LYS 27 HD3 0.00 0.04 -0.08 -0.04 1.68 1.60 2kdfB1 LYS 27 HE2 -0.00 -0.10 -0.09 -0.04 2.99 2.75 2kdfB1 LYS 27 HE3 0.00 -0.10 -0.18 -0.04 2.99 2.68 2kdfB1 ALA 28 H -0.00 0.38 -0.44 -0.55 8.40 7.79 2kdfB1 ALA 28 HA -0.00 0.02 0.44 -0.75 4.34 4.04 2kdfB1 ALA 28 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54 2kdfB1 LYS 29 H -0.01 0.43 -0.19 -0.55 8.42 8.10 2kdfB1 LYS 29 HA -0.01 0.01 0.43 -0.75 4.32 4.00 2kdfB1 LYS 29 HB2 -0.01 0.21 0.23 -0.04 1.87 2.25 2kdfB1 LYS 29 HB3 -0.02 -0.06 -0.00 -0.04 1.79 1.68 2kdfB1 LYS 29 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 2kdfB1 LYS 29 HG3 -0.01 0.26 0.10 -0.04 1.46 1.76 2kdfB1 LYS 29 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 2kdfB1 LYS 29 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 2kdfB1 LYS 29 HE2 -0.02 0.14 -0.03 -0.04 2.99 3.03 2kdfB1 LYS 29 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2kdfB1 ILE 30 H -0.01 0.51 -0.15 -0.55 8.25 8.06 2kdfB1 ILE 30 HA -0.00 -0.02 0.43 -0.75 4.18 3.83 2kdfB1 ILE 30 HB -0.00 0.16 0.06 -0.04 1.89 2.07 2kdfB1 ILE 30 HG12 -0.00 -0.04 -0.06 -0.04 1.49 1.34 2kdfB1 ILE 30 HG13 -0.01 0.16 -0.00 -0.04 1.21 1.32 2kdfB1 ILE 30 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2kdfB1 ILE 30 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 2kdfB1 GLN 31 H -0.00 0.40 -0.41 -0.55 8.47 7.91 2kdfB1 GLN 31 HA 0.00 -0.07 0.52 -0.75 4.36 4.06 2kdfB1 GLN 31 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 2kdfB1 GLN 31 HB3 -0.00 0.15 0.19 -0.04 2.02 2.31 2kdfB1 GLN 31 HG2 0.00 -0.10 -0.13 -0.04 2.40 2.13 2kdfB1 GLN 31 HG3 0.00 -0.09 -0.05 -0.04 2.39 2.21 2kdfB1 GLN 31 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.81 2kdfB1 GLN 31 HE22 -0.00 0.01 -0.14 -0.04 7.69 7.51 2kdfB1 ASP 32 H -0.00 0.39 -0.31 -0.55 8.40 7.93 2kdfB1 ASP 32 HA -0.00 0.06 0.55 -0.75 4.63 4.48 2kdfB1 ASP 32 HB2 -0.01 0.13 0.16 -0.04 2.71 2.96 2kdfB1 ASP 32 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.63 2kdfB1 LYS 33 H -0.00 0.24 -0.17 -0.55 8.42 7.94 2kdfB1 LYS 33 HA -0.00 0.09 0.62 -0.75 4.32 4.27 2kdfB1 LYS 33 HB2 -0.00 -0.03 0.22 -0.04 1.87 2.02 2kdfB1 LYS 33 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 2kdfB1 LYS 33 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 2kdfB1 LYS 33 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 2kdfB1 LYS 33 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 2kdfB1 LYS 33 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 2kdfB1 LYS 33 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 2kdfB1 LYS 33 HE3 -0.02 0.04 0.07 -0.04 2.99 3.05 2kdfB1 GLU 34 H 0.00 0.43 0.16 -0.55 8.60 8.64 2kdfB1 GLU 34 HA 0.00 0.06 0.51 -0.75 4.29 4.11 2kdfB1 GLU 34 HB2 0.00 0.11 0.13 -0.04 2.09 2.29 2kdfB1 GLU 34 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.88 2kdfB1 GLU 34 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 2kdfB1 GLU 34 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.25 2kdfB1 GLY 35 H 0.00 0.15 -0.16 -0.55 8.43 7.88 2kdfB1 GLY 35 HA2 0.00 0.23 0.27 -0.51 4.01 4.00 2kdfB1 GLY 35 HA3 0.00 0.09 0.67 -0.51 4.01 4.26 2kdfB1 ILE 36 H 0.00 0.04 0.07 -0.55 8.25 7.81 2kdfB1 ILE 36 HA 0.00 0.18 0.80 -0.75 4.18 4.41 2kdfB1 ILE 36 HB 0.00 -0.06 -0.08 -0.04 1.89 1.71 2kdfB1 ILE 36 HG12 0.00 0.05 -0.19 -0.04 1.49 1.32 2kdfB1 ILE 36 HG13 0.00 -0.05 -0.51 -0.04 1.21 0.62 2kdfB1 ILE 36 HG23 0.00 0.04 -0.11 -0.04 0.93 0.83 2kdfB1 ILE 36 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 2kdfB1 PRO 37 HA 0.00 0.14 0.44 -0.51 4.44 4.51 2kdfB1 PRO 37 HB2 0.00 -0.14 -0.01 -0.04 2.28 2.09 2kdfB1 PRO 37 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2kdfB1 PRO 37 HG2 0.00 -0.03 0.06 -0.04 2.03 2.02 2kdfB1 PRO 37 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2kdfB1 PRO 37 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2kdfB1 PRO 37 HD3 0.00 0.22 0.18 -0.04 3.65 4.00 2kdfB1 PRO 38 HA 0.00 0.15 0.41 -0.51 4.44 4.49 2kdfB1 PRO 38 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 2kdfB1 PRO 38 HB3 0.00 0.05 -0.12 -0.04 2.02 1.91 2kdfB1 PRO 38 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 2kdfB1 PRO 38 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2kdfB1 PRO 38 HD2 0.00 0.06 0.22 -0.04 3.68 3.91 2kdfB1 PRO 38 HD3 0.00 0.23 0.18 -0.04 3.65 4.03 2kdfB1 ASP 39 H 0.00 0.12 -0.09 -0.55 8.40 7.89 2kdfB1 ASP 39 HA 0.00 0.06 0.40 -0.75 4.63 4.34 2kdfB1 ASP 39 HB2 0.00 -0.01 0.01 -0.04 2.71 2.67 2kdfB1 ASP 39 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 2kdfB1 GLN 40 H 0.00 0.14 -0.72 -0.55 8.47 7.34 2kdfB1 GLN 40 HA 0.00 0.12 0.68 -0.75 4.36 4.42 2kdfB1 GLN 40 HB2 0.00 0.11 0.04 -0.04 2.15 2.27 2kdfB1 GLN 40 HB3 0.00 0.04 0.22 -0.04 2.02 2.24 2kdfB1 GLN 40 HG2 0.00 0.02 -0.23 -0.04 2.40 2.15 2kdfB1 GLN 40 HG3 0.00 -0.11 -0.08 -0.04 2.39 2.16 2kdfB1 GLN 40 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2kdfB1 GLN 40 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 2kdfB1 GLN 41 H 0.00 0.48 -0.41 -0.55 8.47 8.00 2kdfB1 GLN 41 HA 0.01 0.37 1.00 -0.75 4.36 4.98 2kdfB1 GLN 41 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 2kdfB1 GLN 41 HB3 0.01 -0.12 -0.04 -0.04 2.02 1.82 2kdfB1 GLN 41 HG2 0.01 0.00 -0.11 -0.04 2.40 2.26 2kdfB1 GLN 41 HG3 0.00 0.16 -0.41 -0.04 2.39 2.10 2kdfB1 GLN 41 HE21 0.00 -0.00 -0.27 -0.04 6.97 6.66 2kdfB1 GLN 41 HE22 0.00 0.07 -0.66 -0.04 7.69 7.07 2kdfB1 ARG 42 H 0.01 0.34 0.25 -0.55 8.46 8.51 2kdfB1 ARG 42 HA 0.00 0.14 0.85 -0.75 4.34 4.58 2kdfB1 ARG 42 HB2 0.01 -0.03 -0.04 -0.04 1.90 1.80 2kdfB1 ARG 42 HB3 0.01 -0.00 -0.04 -0.04 1.80 1.72 2kdfB1 ARG 42 HG2 0.00 0.06 -0.00 -0.04 1.67 1.68 2kdfB1 ARG 42 HG3 0.00 0.03 -0.34 -0.04 1.67 1.32 2kdfB1 ARG 42 HD2 0.00 -0.02 -0.14 -0.04 3.22 3.03 2kdfB1 ARG 42 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.07 2kdfB1 LEU 43 H -0.01 0.20 0.09 -0.55 8.37 8.10 2kdfB1 LEU 43 HA 0.03 0.15 0.65 -0.75 4.35 4.42 2kdfB1 LEU 43 HB2 -0.03 0.01 0.14 -0.04 1.64 1.73 2kdfB1 LEU 43 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.55 2kdfB1 LEU 43 HG 0.00 -0.04 -0.18 -0.04 1.64 1.39 2kdfB1 LEU 43 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 2kdfB1 LEU 43 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 2kdfB1 ILE 44 H 0.08 0.61 0.31 -0.55 8.25 8.70 2kdfB1 ILE 44 HA 0.00 0.22 0.87 -0.75 4.18 4.52 2kdfB1 ILE 44 HB 0.05 0.16 0.15 -0.04 1.89 2.21 2kdfB1 ILE 44 HG12 -0.01 -0.02 -0.16 -0.04 1.49 1.26 2kdfB1 ILE 44 HG13 -0.01 -0.02 -0.21 -0.04 1.21 0.92 2kdfB1 ILE 44 HG23 -0.05 -0.04 -0.25 -0.04 0.93 0.54 2kdfB1 ILE 44 HD13 0.01 -0.11 -0.63 -0.04 0.88 0.11 2kdfB1 PHE 45 H 0.09 0.77 0.27 -0.55 8.34 8.91 2kdfB1 PHE 45 HA 0.10 0.06 0.83 -0.75 4.62 4.86 2kdfB1 PHE 45 HB2 -0.00 -0.04 -0.20 -0.04 3.15 2.86 2kdfB1 PHE 45 HB3 -0.05 0.07 0.03 -0.04 3.06 3.06 2kdfB1 PHE 45 HD2 0.05 -0.02 -0.15 -0.04 7.28 7.12 2kdfB1 PHE 45 HE2 0.06 0.01 0.05 -0.04 7.38 7.45 2kdfB1 PHE 45 HZ 0.05 -0.05 0.09 -0.04 7.32 7.37 2kdfB1 ALA 46 H -0.66 0.18 0.15 -0.55 8.40 7.52 2kdfB1 ALA 46 HA -0.17 0.01 0.33 -0.75 4.34 3.76 2kdfB1 ALA 46 HB3 0.23 0.08 -0.00 -0.04 1.41 1.67 2kdfB1 GLY 47 H -0.14 -0.01 -0.35 -0.55 8.43 7.38 2kdfB1 GLY 47 HA2 -0.08 -0.04 0.19 -0.51 4.01 3.58 2kdfB1 GLY 47 HA3 -0.04 0.07 0.39 -0.51 4.01 3.91 2kdfB1 LYS 48 H 0.01 0.06 -0.26 -0.55 8.42 7.68 2kdfB1 LYS 48 HA 0.02 0.04 0.66 -0.75 4.32 4.28 2kdfB1 LYS 48 HB2 0.11 0.17 0.04 -0.04 1.87 2.14 2kdfB1 LYS 48 HB3 0.10 -0.03 -0.03 -0.04 1.79 1.79 2kdfB1 LYS 48 HG2 0.05 0.12 -0.02 -0.04 1.46 1.57 2kdfB1 LYS 48 HG3 0.07 0.25 -0.65 -0.04 1.46 1.09 2kdfB1 LYS 48 HD2 0.13 0.00 -0.04 -0.04 1.69 1.75 2kdfB1 LYS 48 HD3 0.16 -0.06 -0.03 -0.04 1.68 1.71 2kdfB1 LYS 48 HE2 0.05 0.05 0.02 -0.04 2.99 3.07 2kdfB1 LYS 48 HE3 0.07 -0.05 0.01 -0.04 2.99 2.98 2kdfB1 GLN 49 H -0.00 0.12 0.10 -0.55 8.47 8.14 2kdfB1 GLN 49 HA -0.05 0.14 0.65 -0.75 4.36 4.35 2kdfB1 GLN 49 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 2kdfB1 GLN 49 HB3 -0.02 0.06 -0.02 -0.04 2.02 2.00 2kdfB1 GLN 49 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.31 2kdfB1 GLN 49 HG3 -0.01 -0.09 -0.07 -0.04 2.39 2.18 2kdfB1 GLN 49 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2kdfB1 GLN 49 HE22 0.00 -0.03 0.02 -0.04 7.69 7.65 2kdfB1 LEU 50 H -0.14 0.66 0.37 -0.55 8.37 8.72 2kdfB1 LEU 50 HA -0.62 0.06 0.69 -0.75 4.35 3.73 2kdfB1 LEU 50 HB2 -0.18 -0.05 0.08 -0.04 1.64 1.45 2kdfB1 LEU 50 HB3 -0.39 0.00 -0.00 -0.04 1.64 1.20 2kdfB1 LEU 50 HG -0.24 0.09 -0.03 -0.04 1.64 1.41 2kdfB1 LEU 50 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.57 2kdfB1 LEU 50 HD23 -1.43 0.02 -0.17 -0.04 0.89 -0.73 2kdfB1 GLU 51 H 0.20 0.10 0.16 -0.55 8.60 8.51 2kdfB1 GLU 51 HA 0.04 0.15 0.59 -0.75 4.29 4.32 2kdfB1 GLU 51 HB2 0.17 0.00 0.18 -0.04 2.09 2.40 2kdfB1 GLU 51 HB3 0.07 -0.18 0.11 -0.04 1.99 1.95 2kdfB1 GLU 51 HG2 0.07 0.02 0.05 -0.04 2.34 2.43 2kdfB1 GLU 51 HG3 0.06 0.05 0.02 -0.04 2.34 2.43 2kdfB1 ASP 52 H 0.03 0.19 0.19 -0.55 8.40 8.26 2kdfB1 ASP 52 HA 0.02 0.03 0.47 -0.75 4.63 4.40 2kdfB1 ASP 52 HB2 0.02 0.00 0.11 -0.04 2.71 2.80 2kdfB1 ASP 52 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 2kdfB1 GLY 53 H 0.04 0.01 -0.10 -0.55 8.43 7.84 2kdfB1 GLY 53 HA2 0.02 0.11 0.58 -0.51 4.01 4.21 2kdfB1 GLY 53 HA3 0.02 0.02 0.28 -0.51 4.01 3.82 2kdfB1 ARG 54 H 0.08 -0.06 -0.26 -0.55 8.46 7.67 2kdfB1 ARG 54 HA 0.02 0.07 0.48 -0.75 4.34 4.16 2kdfB1 ARG 54 HB2 0.28 0.01 0.10 -0.04 1.90 2.25 2kdfB1 ARG 54 HB3 0.15 0.08 0.08 -0.04 1.80 2.07 2kdfB1 ARG 54 HG2 0.05 -0.10 0.00 -0.04 1.67 1.58 2kdfB1 ARG 54 HG3 0.10 0.03 0.06 -0.04 1.67 1.81 2kdfB1 ARG 54 HD2 -0.20 0.02 0.05 -0.04 3.22 3.05 2kdfB1 ARG 54 HD3 -0.05 0.01 0.03 -0.04 3.22 3.17 2kdfB1 THR 55 H 0.01 0.03 0.14 -0.55 8.28 7.90 2kdfB1 THR 55 HA 0.04 0.20 0.91 -0.75 4.39 4.78 2kdfB1 THR 55 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 2kdfB1 THR 55 HG23 0.00 0.01 -0.36 -0.04 1.22 0.83 2kdfB1 LEU 56 H 0.01 0.34 0.16 -0.55 8.37 8.34 2kdfB1 LEU 56 HA 0.05 0.11 0.51 -0.75 4.35 4.27 2kdfB1 LEU 56 HB2 -0.01 -0.00 0.16 -0.04 1.64 1.74 2kdfB1 LEU 56 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.57 2kdfB1 LEU 56 HG 0.00 0.06 -0.10 -0.04 1.64 1.55 2kdfB1 LEU 56 HD13 -0.02 0.05 -0.04 -0.04 0.93 0.87 2kdfB1 LEU 56 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 2kdfB1 SER 57 H -0.01 0.30 0.11 -0.55 8.46 8.31 2kdfB1 SER 57 HA -0.03 0.05 0.61 -0.75 4.49 4.35 2kdfB1 SER 57 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.91 2kdfB1 SER 57 HB3 -0.02 0.02 0.21 -0.04 3.93 4.09 2kdfB1 ASP 58 H -0.05 0.03 -0.30 -0.55 8.40 7.53 2kdfB1 ASP 58 HA -0.17 0.07 0.39 -0.75 4.63 4.17 2kdfB1 ASP 58 HB2 -0.22 0.14 0.04 -0.04 2.71 2.63 2kdfB1 ASP 58 HB3 -0.48 0.05 0.03 -0.04 2.70 2.26 2kdfB1 TYR 59 H 0.02 0.19 -0.71 -0.55 8.29 7.24 2kdfB1 TYR 59 HA -0.03 0.16 0.70 -0.75 4.56 4.63 2kdfB1 TYR 59 HB2 -0.14 0.05 -0.04 -0.04 3.06 2.89 2kdfB1 TYR 59 HB3 -0.11 0.02 0.06 -0.04 2.98 2.91 2kdfB1 TYR 59 HD2 -0.01 0.16 -0.04 -0.04 7.15 7.22 2kdfB1 TYR 59 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 2kdfB1 ASN 60 H -0.04 0.46 -0.35 -0.55 8.53 8.05 2kdfB1 ASN 60 HA -0.03 -0.02 0.33 -0.75 4.76 4.29 2kdfB1 ASN 60 HB2 0.01 -0.04 -0.32 -0.04 2.88 2.49 2kdfB1 ASN 60 HB3 0.02 0.09 0.19 -0.04 2.79 3.05 2kdfB1 ASN 60 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 2kdfB1 ASN 60 HD22 0.02 0.00 -0.01 -0.04 7.74 7.72 2kdfB1 ILE 61 H -0.07 0.18 0.05 -0.55 8.25 7.86 2kdfB1 ILE 61 HA -0.21 0.13 0.85 -0.75 4.18 4.20 2kdfB1 ILE 61 HB -0.10 -0.04 0.00 -0.04 1.89 1.71 2kdfB1 ILE 61 HG12 -0.78 0.05 -0.19 -0.04 1.49 0.52 2kdfB1 ILE 61 HG13 -0.23 -0.03 -0.62 -0.04 1.21 0.29 2kdfB1 ILE 61 HG23 -0.13 -0.00 -0.14 -0.04 0.93 0.61 2kdfB1 ILE 61 HD13 -0.15 -0.06 -0.03 -0.04 0.88 0.60 2kdfB1 GLN 62 H -0.01 0.16 0.08 -0.55 8.47 8.15 2kdfB1 GLN 62 HA -0.01 0.14 0.76 -0.75 4.36 4.50 2kdfB1 GLN 62 HB2 0.03 0.05 0.01 -0.04 2.15 2.21 2kdfB1 GLN 62 HB3 0.02 -0.08 0.12 -0.04 2.02 2.04 2kdfB1 GLN 62 HG2 -0.00 0.06 -0.17 -0.04 2.40 2.25 2kdfB1 GLN 62 HG3 0.01 0.02 -0.29 -0.04 2.39 2.08 2kdfB1 GLN 62 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2kdfB1 GLN 62 HE22 0.03 0.03 -0.06 -0.04 7.69 7.65 2kdfB1 LYS 63 H 0.01 0.08 0.08 -0.55 8.42 8.05 2kdfB1 LYS 63 HA -0.00 0.06 0.23 -0.75 4.32 3.86 2kdfB1 LYS 63 HB2 0.01 -0.01 0.06 -0.04 1.87 1.90 2kdfB1 LYS 63 HB3 0.00 0.03 0.10 -0.04 1.79 1.88 2kdfB1 LYS 63 HG2 0.03 -0.08 0.07 -0.04 1.46 1.44 2kdfB1 LYS 63 HG3 0.04 0.04 -0.13 -0.04 1.46 1.38 2kdfB1 LYS 63 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 2kdfB1 LYS 63 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 2kdfB1 LYS 63 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2kdfB1 LYS 63 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 2kdfB1 GLU 64 H 0.00 0.53 0.14 -0.55 8.60 8.72 2kdfB1 GLU 64 HA 0.35 0.04 0.39 -0.75 4.29 4.31 2kdfB1 GLU 64 HB2 0.13 0.18 -0.26 -0.04 2.09 2.10 2kdfB1 GLU 64 HB3 0.24 -0.04 0.17 -0.04 1.99 2.32 2kdfB1 GLU 64 HG2 0.37 0.01 0.04 -0.04 2.34 2.71 2kdfB1 GLU 64 HG3 0.12 -0.06 -0.03 -0.04 2.34 2.33 2kdfB1 SER 65 H 0.09 0.13 -0.44 -0.55 8.46 7.70 2kdfB1 SER 65 HA 0.19 0.04 0.58 -0.75 4.49 4.55 2kdfB1 SER 65 HB2 0.05 0.11 0.10 -0.04 3.95 4.17 2kdfB1 SER 65 HB3 0.12 0.02 -0.04 -0.04 3.93 3.98 2kdfB1 THR 66 H 0.22 0.11 0.24 -0.55 8.28 8.30 2kdfB1 THR 66 HA 0.16 0.29 0.81 -0.75 4.39 4.89 2kdfB1 THR 66 HB 0.03 -0.04 0.17 -0.04 4.32 4.43 2kdfB1 THR 66 HG23 -0.12 -0.00 -0.02 -0.04 1.22 1.03 2kdfB1 LEU 67 H 0.03 0.32 0.48 -0.55 8.37 8.65 2kdfB1 LEU 67 HA 0.27 0.16 0.90 -0.75 4.35 4.93 2kdfB1 LEU 67 HB2 0.08 0.02 0.09 -0.04 1.64 1.78 2kdfB1 LEU 67 HB3 0.11 -0.05 -0.04 -0.04 1.64 1.61 2kdfB1 LEU 67 HG 0.34 0.12 -0.57 -0.04 1.64 1.49 2kdfB1 LEU 67 HD13 0.04 0.00 -0.19 -0.04 0.93 0.74 2kdfB1 LEU 67 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.89 2kdfB1 HIS 68 H 0.22 0.58 0.31 -0.55 8.41 8.98 2kdfB1 HIS 68 HA 0.01 0.30 1.02 -0.75 4.63 5.21 2kdfB1 HIS 68 HB2 -0.01 0.10 0.30 -0.04 3.26 3.61 2kdfB1 HIS 68 HB3 -0.01 -0.00 0.06 -0.04 3.20 3.21 2kdfB1 HIS 68 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.89 2kdfB1 HIS 68 HE1 -0.17 -0.01 -0.05 -0.04 7.75 7.47 2kdfB1 LEU 69 H 0.02 0.63 0.23 -0.55 8.37 8.70 2kdfB1 LEU 69 HA 0.04 0.22 0.74 -0.75 4.35 4.59 2kdfB1 LEU 69 HB2 0.02 -0.07 -0.08 -0.04 1.64 1.48 2kdfB1 LEU 69 HB3 0.01 0.00 -0.03 -0.04 1.64 1.59 2kdfB1 LEU 69 HG 0.01 0.09 -0.18 -0.04 1.64 1.53 2kdfB1 LEU 69 HD13 0.01 0.00 -0.19 -0.04 0.93 0.71 2kdfB1 LEU 69 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2kdfB1 VAL 70 H 0.02 0.25 0.36 -0.55 8.24 8.32 2kdfB1 VAL 70 HA 0.02 0.10 0.86 -0.75 4.13 4.35 2kdfB1 VAL 70 HB 0.02 -0.03 0.04 -0.04 2.12 2.10 2kdfB1 VAL 70 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2kdfB1 VAL 70 HG23 0.03 0.03 -0.26 -0.04 0.95 0.71 2kdfB1 LEU 71 H 0.01 0.15 0.15 -0.55 8.37 8.13 2kdfB1 LEU 71 HA 0.01 0.51 1.00 -0.75 4.35 5.11 2kdfB1 LEU 71 HB2 0.01 -0.07 0.16 -0.04 1.64 1.69 2kdfB1 LEU 71 HB3 0.01 0.07 0.02 -0.04 1.64 1.69 2kdfB1 LEU 71 HG 0.01 -0.16 -0.25 -0.04 1.64 1.20 2kdfB1 LEU 71 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2kdfB1 LEU 71 HD23 0.01 0.07 -0.02 -0.04 0.89 0.91 2kdfB1 ARG 72 H 0.01 0.34 0.02 -0.55 8.46 8.28 2kdfB1 ARG 72 HA 0.00 0.07 0.74 -0.75 4.34 4.41 2kdfB1 ARG 72 HB2 0.00 -0.04 -0.13 -0.04 1.90 1.70 2kdfB1 ARG 72 HB3 0.00 0.04 0.05 -0.04 1.80 1.85 2kdfB1 ARG 72 HG2 0.00 -0.07 0.10 -0.04 1.67 1.66 2kdfB1 ARG 72 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 2kdfB1 ARG 72 HD2 0.00 0.00 -0.14 -0.04 3.22 3.05 2kdfB1 ARG 72 HD3 0.00 0.07 -0.46 -0.04 3.22 2.79 2kdfB1 LEU 73 H 0.00 0.13 0.15 -0.55 8.37 8.11 2kdfB1 LEU 73 HA 0.00 0.17 0.81 -0.75 4.35 4.58 2kdfB1 LEU 73 HB2 0.00 -0.02 0.03 -0.04 1.64 1.62 2kdfB1 LEU 73 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 2kdfB1 LEU 73 HG 0.00 0.05 -0.55 -0.04 1.64 1.09 2kdfB1 LEU 73 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 2kdfB1 LEU 73 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 2kdfB1 ARG 74 H 0.00 0.17 0.17 -0.55 8.46 8.25 2kdfB1 ARG 74 HA 0.00 0.20 0.80 -0.75 4.34 4.58 2kdfB1 ARG 74 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 2kdfB1 ARG 74 HB3 0.00 -0.06 0.02 -0.04 1.80 1.72 2kdfB1 ARG 74 HG2 0.00 0.08 -0.05 -0.04 1.67 1.66 2kdfB1 ARG 74 HG3 0.00 0.01 -0.36 -0.04 1.67 1.28 2kdfB1 ARG 74 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 2kdfB1 ARG 74 HD3 0.00 0.00 -0.04 -0.04 3.22 3.15 2kdfB1 GLY 75 H 0.00 0.19 -0.04 -0.55 8.43 8.04 2kdfB1 GLY 75 HA2 0.00 0.10 0.60 -0.51 4.01 4.20 2kdfB1 GLY 75 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 2kdfB1 GLY 76 H 0.00 0.11 -0.04 -0.55 8.43 7.95 2kdfB1 GLY 76 HA2 0.00 0.08 0.15 -0.51 4.01 3.73 2kdfB1 GLY 76 HA3 0.00 0.22 0.57 -0.51 4.01 4.29