============================================================================= 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 43 1.000 3.824 8.992 -3.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udkA3 ASN 1 HA -0.01 -0.26 0.23 -0.75 4.76 3.97 1udkA3 ASN 1 HB2 -0.00 0.01 0.08 -0.04 2.88 2.93 1udkA3 ASN 1 HB3 -0.00 0.04 -0.05 -0.04 2.79 2.73 1udkA3 ASN 1 HD21 -0.00 0.03 0.03 -0.04 7.03 7.04 1udkA3 ASN 1 HD22 -0.00 0.00 0.03 -0.04 7.74 7.72 1udkA3 GLU 2 H -0.01 -0.10 0.05 -0.55 8.60 8.00 1udkA3 GLU 2 HA -0.01 -0.14 0.37 -0.75 4.29 3.76 1udkA3 GLU 2 HB2 -0.01 -0.08 -0.37 -0.04 2.09 1.59 1udkA3 GLU 2 HB3 -0.01 0.14 0.10 -0.04 1.99 2.18 1udkA3 GLU 2 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1udkA3 GLU 2 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.21 1udkA3 LYS 3 H -0.01 -0.03 0.03 -0.55 8.42 7.86 1udkA3 LYS 3 HA -0.00 0.24 0.64 -0.75 4.32 4.44 1udkA3 LYS 3 HB2 -0.01 -0.08 0.01 -0.04 1.87 1.75 1udkA3 LYS 3 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 1udkA3 LYS 3 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 1udkA3 LYS 3 HG3 -0.00 0.02 -0.09 -0.04 1.46 1.34 1udkA3 LYS 3 HD2 -0.00 -0.04 -0.11 -0.04 1.69 1.49 1udkA3 LYS 3 HD3 -0.00 0.05 -0.08 -0.04 1.68 1.60 1udkA3 LYS 3 HE2 -0.01 -0.19 -0.33 -0.04 2.99 2.43 1udkA3 LYS 3 HE3 -0.01 0.03 -0.14 -0.04 2.99 2.84 1udkA3 SER 4 H -0.01 -0.08 0.02 -0.55 8.46 7.85 1udkA3 SER 4 HA -0.00 0.21 0.69 -0.75 4.49 4.63 1udkA3 SER 4 HB2 -0.00 -0.08 0.04 -0.04 3.95 3.86 1udkA3 SER 4 HB3 -0.00 0.03 0.04 -0.04 3.93 3.95 1udkA3 GLY 5 H -0.01 -0.02 0.07 -0.55 8.43 7.93 1udkA3 GLY 5 HA2 -0.01 0.25 0.73 -0.51 4.01 4.47 1udkA3 GLY 5 HA3 -0.01 0.04 0.36 -0.51 4.01 3.90 1udkA3 SER 6 H -0.01 0.39 0.33 -0.55 8.46 8.62 1udkA3 SER 6 HA -0.01 0.08 0.66 -0.75 4.49 4.47 1udkA3 SER 6 HB2 -0.01 0.07 -0.15 -0.04 3.95 3.82 1udkA3 SER 6 HB3 -0.01 0.11 0.12 -0.04 3.93 4.10 1udkA3 CYS 7 H -0.01 0.15 0.18 -0.55 8.50 8.27 1udkA3 CYS 7 HA -0.02 0.10 0.69 -0.75 4.58 4.60 1udkA3 CYS 7 HB2 -0.02 -0.07 0.03 -0.04 2.97 2.87 1udkA3 CYS 7 HB3 -0.02 0.03 0.15 -0.04 2.97 3.09 1udkA3 PRO 8 HA -0.01 0.07 0.31 -0.51 4.44 4.30 1udkA3 PRO 8 HB2 -0.01 -0.02 0.09 -0.04 2.28 2.29 1udkA3 PRO 8 HB3 -0.01 -0.01 0.17 -0.04 2.02 2.13 1udkA3 PRO 8 HG2 -0.02 -0.05 0.11 -0.04 2.03 2.03 1udkA3 PRO 8 HG3 -0.01 0.24 0.14 -0.04 2.03 2.36 1udkA3 PRO 8 HD2 -0.02 0.06 0.12 -0.04 3.68 3.79 1udkA3 PRO 8 HD3 -0.02 0.20 0.28 -0.04 3.65 4.07 1udkA3 ASP 9 H -0.01 0.01 0.07 -0.55 8.40 7.93 1udkA3 ASP 9 HA -0.01 0.12 0.33 -0.75 4.63 4.32 1udkA3 ASP 9 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.84 1udkA3 ASP 9 HB3 -0.01 0.31 0.04 -0.04 2.70 3.00 1udkA3 MET 10 H -0.01 0.08 0.06 -0.55 8.47 8.06 1udkA3 MET 10 HA -0.00 0.22 0.75 -0.75 4.52 4.74 1udkA3 MET 10 HB2 -0.00 -0.13 0.05 -0.04 2.15 2.02 1udkA3 MET 10 HB3 -0.00 0.01 0.03 -0.04 2.03 2.04 1udkA3 MET 10 HG2 -0.00 -0.02 0.01 -0.04 2.63 2.59 1udkA3 MET 10 HG3 -0.00 0.19 0.14 -0.04 2.56 2.85 1udkA3 MET 10 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1udkA3 SER 11 H -0.00 0.02 0.15 -0.55 8.46 8.08 1udkA3 SER 11 HA 0.00 -0.01 0.38 -0.75 4.49 4.11 1udkA3 SER 11 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1udkA3 SER 11 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1udkA3 MET 12 H 0.01 0.04 0.09 -0.55 8.47 8.06 1udkA3 MET 12 HA 0.01 0.22 0.79 -0.75 4.52 4.79 1udkA3 MET 12 HB2 0.01 0.17 -0.07 -0.04 2.15 2.22 1udkA3 MET 12 HB3 0.01 -0.08 0.21 -0.04 2.03 2.13 1udkA3 MET 12 HG2 0.01 -0.05 0.01 -0.04 2.63 2.56 1udkA3 MET 12 HG3 0.01 0.10 0.07 -0.04 2.56 2.71 1udkA3 MET 12 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 1udkA3 PRO 13 HA 0.02 0.04 0.47 -0.51 4.44 4.45 1udkA3 PRO 13 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 1udkA3 PRO 13 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 1udkA3 PRO 13 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 1udkA3 PRO 13 HG3 0.02 0.01 0.02 -0.04 2.03 2.04 1udkA3 PRO 13 HD2 0.04 0.12 0.02 -0.04 3.68 3.82 1udkA3 PRO 13 HD3 0.02 0.01 -0.38 -0.04 3.65 3.26 1udkA3 ILE 14 H 0.02 0.09 0.07 -0.55 8.25 7.88 1udkA3 ILE 14 HA 0.02 0.18 0.74 -0.75 4.18 4.37 1udkA3 ILE 14 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 1udkA3 ILE 14 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.36 1udkA3 ILE 14 HG13 0.02 0.18 -0.76 -0.04 1.21 0.61 1udkA3 ILE 14 HG23 0.01 -0.00 0.03 -0.04 0.93 0.93 1udkA3 ILE 14 HD13 0.01 0.04 -0.01 -0.04 0.88 0.87 1udkA3 PRO 15 HA 0.00 0.18 0.53 -0.51 4.44 4.64 1udkA3 PRO 15 HB2 -0.00 -0.08 0.07 -0.04 2.28 2.22 1udkA3 PRO 15 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1udkA3 PRO 15 HG2 0.00 -0.09 0.14 -0.04 2.03 2.04 1udkA3 PRO 15 HG3 0.02 0.08 0.05 -0.04 2.03 2.13 1udkA3 PRO 15 HD2 0.03 0.20 -0.21 -0.04 3.68 3.66 1udkA3 PRO 15 HD3 0.02 -0.03 -0.10 -0.04 3.65 3.51 1udkA3 PRO 16 HA -0.02 0.10 0.42 -0.51 4.44 4.44 1udkA3 PRO 16 HB2 -0.01 0.04 0.23 -0.04 2.28 2.49 1udkA3 PRO 16 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1udkA3 PRO 16 HG2 -0.01 0.02 0.03 -0.04 2.03 2.04 1udkA3 PRO 16 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 1udkA3 PRO 16 HD2 -0.00 0.03 0.16 -0.04 3.68 3.83 1udkA3 PRO 16 HD3 -0.00 0.41 0.38 -0.04 3.65 4.40 1udkA3 LEU 17 H -0.02 0.21 -0.66 -0.55 8.37 7.35 1udkA3 LEU 17 HA -0.02 0.24 0.83 -0.75 4.35 4.65 1udkA3 LEU 17 HB2 -0.01 -0.03 -0.07 -0.04 1.64 1.49 1udkA3 LEU 17 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.48 1udkA3 LEU 17 HG -0.02 0.05 -0.04 -0.04 1.64 1.59 1udkA3 LEU 17 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1udkA3 LEU 17 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1udkA3 GLY 18 H -0.05 -0.06 0.12 -0.55 8.43 7.89 1udkA3 GLY 18 HA2 -0.08 0.03 0.25 -0.51 4.01 3.71 1udkA3 GLY 18 HA3 -0.06 0.27 0.78 -0.51 4.01 4.49 1udkA3 ILE 19 H -0.10 0.09 0.17 -0.55 8.25 7.86 1udkA3 ILE 19 HA -0.10 0.21 0.53 -0.75 4.18 4.07 1udkA3 ILE 19 HB -0.03 -0.00 0.10 -0.04 1.89 1.92 1udkA3 ILE 19 HG12 0.11 -0.05 0.06 -0.04 1.49 1.57 1udkA3 ILE 19 HG13 0.01 0.05 0.19 -0.04 1.21 1.43 1udkA3 ILE 19 HG23 -0.05 0.02 -0.00 -0.04 0.93 0.86 1udkA3 ILE 19 HD13 0.06 0.01 0.04 -0.04 0.88 0.94 1udkA3 CYS 20 H -0.29 0.03 -0.53 -0.55 8.50 7.16 1udkA3 CYS 20 HA -1.94 0.01 0.47 -0.75 4.58 2.36 1udkA3 CYS 20 HB2 -0.25 0.08 0.10 -0.04 2.97 2.86 1udkA3 CYS 20 HB3 -0.35 0.02 -0.09 -0.04 2.97 2.51 1udkA3 LYS 21 H -0.85 0.35 0.01 -0.55 8.42 7.38 1udkA3 LYS 21 HA -0.06 0.16 0.77 -0.75 4.32 4.43 1udkA3 LYS 21 HB2 -0.10 -0.00 -0.29 -0.04 1.87 1.44 1udkA3 LYS 21 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1udkA3 LYS 21 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 1udkA3 LYS 21 HG3 -0.04 0.04 -0.03 -0.04 1.46 1.38 1udkA3 LYS 21 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.58 1udkA3 LYS 21 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1udkA3 LYS 21 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1udkA3 LYS 21 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1udkA3 THR 22 H 0.14 0.14 -0.00 -0.55 8.28 8.01 1udkA3 THR 22 HA 0.27 0.07 0.36 -0.75 4.39 4.34 1udkA3 THR 22 HB 0.19 -0.21 0.22 -0.04 4.32 4.47 1udkA3 THR 22 HG23 0.07 0.03 0.07 -0.04 1.22 1.35 1udkA3 LEU 23 H 0.08 0.46 0.49 -0.55 8.37 8.85 1udkA3 LEU 23 HA 0.04 0.19 0.96 -0.75 4.35 4.78 1udkA3 LEU 23 HB2 0.03 -0.01 0.09 -0.04 1.64 1.71 1udkA3 LEU 23 HB3 0.06 0.08 0.01 -0.04 1.64 1.75 1udkA3 LEU 23 HG 0.03 -0.08 0.24 -0.04 1.64 1.79 1udkA3 LEU 23 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.78 1udkA3 LEU 23 HD23 0.06 -0.02 0.13 -0.04 0.89 1.02 1udkA3 CYS 24 H 0.01 0.25 0.22 -0.55 8.50 8.44 1udkA3 CYS 24 HA 0.01 0.28 0.84 -0.75 4.58 4.95 1udkA3 CYS 24 HB2 -0.01 -0.11 -0.09 -0.04 2.97 2.73 1udkA3 CYS 24 HB3 -0.00 0.07 -0.22 -0.04 2.97 2.78 1udkA3 ASN 25 H -0.00 0.09 0.15 -0.55 8.53 8.22 1udkA3 ASN 25 HA -0.00 0.22 0.87 -0.75 4.76 5.09 1udkA3 ASN 25 HB2 0.00 0.03 -0.02 -0.04 2.88 2.85 1udkA3 ASN 25 HB3 -0.00 -0.00 -0.05 -0.04 2.79 2.70 1udkA3 ASN 25 HD21 0.01 0.03 -0.12 -0.04 7.03 6.90 1udkA3 ASN 25 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1udkA3 SER 26 H -0.01 0.07 0.16 -0.55 8.46 8.13 1udkA3 SER 26 HA -0.02 0.21 0.36 -0.75 4.49 4.29 1udkA3 SER 26 HB2 -0.01 0.37 0.22 -0.04 3.95 4.49 1udkA3 SER 26 HB3 -0.01 -0.05 -0.16 -0.04 3.93 3.68 1udkA3 ASP 27 H -0.01 0.24 0.21 -0.55 8.40 8.29 1udkA3 ASP 27 HA -0.01 0.03 0.50 -0.75 4.63 4.39 1udkA3 ASP 27 HB2 -0.01 -0.03 0.22 -0.04 2.71 2.85 1udkA3 ASP 27 HB3 -0.01 0.14 -0.01 -0.04 2.70 2.78 1udkA3 SER 28 H -0.01 0.04 -0.20 -0.55 8.46 7.75 1udkA3 SER 28 HA -0.00 0.18 0.36 -0.75 4.49 4.27 1udkA3 SER 28 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.93 1udkA3 SER 28 HB3 -0.00 0.10 0.01 -0.04 3.93 4.00 1udkA3 GLY 29 H -0.01 0.05 -0.63 -0.55 8.43 7.30 1udkA3 GLY 29 HA2 -0.00 0.13 0.52 -0.51 4.01 4.15 1udkA3 GLY 29 HA3 -0.00 -0.32 0.33 -0.51 4.01 3.50 1udkA3 CYS 30 H -0.01 0.25 -0.13 -0.55 8.50 8.07 1udkA3 CYS 30 HA -0.00 -0.00 0.47 -0.75 4.58 4.29 1udkA3 CYS 30 HB2 -0.01 0.16 0.13 -0.04 2.97 3.21 1udkA3 CYS 30 HB3 -0.01 -0.01 -0.02 -0.04 2.97 2.89 1udkA3 PRO 31 HA -0.00 0.20 0.45 -0.51 4.44 4.59 1udkA3 PRO 31 HB2 0.00 -0.06 0.10 -0.04 2.28 2.29 1udkA3 PRO 31 HB3 0.00 0.08 0.10 -0.04 2.02 2.17 1udkA3 PRO 31 HG2 0.00 -0.03 -0.01 -0.04 2.03 1.94 1udkA3 PRO 31 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1udkA3 PRO 31 HD2 -0.00 0.00 0.16 -0.04 3.68 3.80 1udkA3 PRO 31 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 1udkA3 ASN 32 H 0.00 0.13 0.11 -0.55 8.53 8.22 1udkA3 ASN 32 HA -0.00 0.03 0.39 -0.75 4.76 4.43 1udkA3 ASN 32 HB2 -0.00 -0.00 -0.13 -0.04 2.88 2.70 1udkA3 ASN 32 HB3 -0.00 0.04 0.07 -0.04 2.79 2.87 1udkA3 ASN 32 HD21 0.00 -0.03 -0.17 -0.04 7.03 6.79 1udkA3 ASN 32 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 1udkA3 VAL 33 H -0.00 0.05 0.36 -0.55 8.24 8.09 1udkA3 VAL 33 HA -0.00 0.16 0.42 -0.75 4.13 3.96 1udkA3 VAL 33 HB -0.00 0.11 -0.15 -0.04 2.12 2.03 1udkA3 VAL 33 HG13 -0.00 -0.03 -0.06 -0.04 0.97 0.84 1udkA3 VAL 33 HG23 -0.00 -0.02 0.10 -0.04 0.95 0.98 1udkA3 GLN 34 H -0.00 0.52 0.22 -0.55 8.47 8.66 1udkA3 GLN 34 HA -0.01 0.16 0.79 -0.75 4.36 4.55 1udkA3 GLN 34 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.18 1udkA3 GLN 34 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 1udkA3 GLN 34 HG2 -0.00 0.04 -0.06 -0.04 2.40 2.33 1udkA3 GLN 34 HG3 -0.00 -0.11 0.03 -0.04 2.39 2.26 1udkA3 GLN 34 HE21 -0.00 0.01 -0.35 -0.04 6.97 6.59 1udkA3 GLN 34 HE22 0.00 0.01 -0.15 -0.04 7.69 7.52 1udkA3 LYS 35 H -0.01 0.36 0.16 -0.55 8.42 8.38 1udkA3 LYS 35 HA -0.02 0.11 0.67 -0.75 4.32 4.33 1udkA3 LYS 35 HB2 -0.02 0.07 -0.06 -0.04 1.87 1.82 1udkA3 LYS 35 HB3 -0.02 -0.01 -0.21 -0.04 1.79 1.50 1udkA3 LYS 35 HG2 -0.01 0.10 -0.22 -0.04 1.46 1.29 1udkA3 LYS 35 HG3 -0.01 -0.09 -0.05 -0.04 1.46 1.27 1udkA3 LYS 35 HD2 -0.01 0.11 -0.31 -0.04 1.69 1.44 1udkA3 LYS 35 HD3 -0.01 0.06 -0.05 -0.04 1.68 1.65 1udkA3 LYS 35 HE2 -0.01 0.06 -0.22 -0.04 2.99 2.78 1udkA3 LYS 35 HE3 -0.01 -0.18 -0.02 -0.04 2.99 2.73 1udkA3 CYS 36 H -0.02 0.06 -0.01 -0.55 8.50 7.98 1udkA3 CYS 36 HA -0.05 0.39 0.83 -0.75 4.58 5.00 1udkA3 CYS 36 HB2 -0.02 0.17 -0.32 -0.04 2.97 2.75 1udkA3 CYS 36 HB3 -0.03 -0.22 -0.14 -0.04 2.97 2.54 1udkA3 CYS 37 H -0.08 0.49 0.19 -0.55 8.50 8.56 1udkA3 CYS 37 HA -0.06 0.20 0.83 -0.75 4.58 4.80 1udkA3 CYS 37 HB2 -0.05 -0.04 -0.19 -0.04 2.97 2.65 1udkA3 CYS 37 HB3 -0.07 0.04 -0.12 -0.04 2.97 2.78 1udkA3 LYS 38 H -0.08 0.23 0.08 -0.55 8.42 8.09 1udkA3 LYS 38 HA -0.26 0.28 1.05 -0.75 4.32 4.63 1udkA3 LYS 38 HB2 -0.07 0.00 -0.06 -0.04 1.87 1.70 1udkA3 LYS 38 HB3 -0.06 0.07 -0.03 -0.04 1.79 1.73 1udkA3 LYS 38 HG2 -0.05 -0.21 -0.11 -0.04 1.46 1.05 1udkA3 LYS 38 HG3 -0.12 0.19 -0.18 -0.04 1.46 1.31 1udkA3 LYS 38 HD2 0.00 -0.00 -0.25 -0.04 1.69 1.40 1udkA3 LYS 38 HD3 -0.03 0.03 -0.15 -0.04 1.68 1.50 1udkA3 LYS 38 HE2 -0.01 0.03 -0.14 -0.04 2.99 2.84 1udkA3 LYS 38 HE3 0.02 -0.02 -0.15 -0.04 2.99 2.80 1udkA3 ASN 39 H -0.39 0.18 0.13 -0.55 8.53 7.91 1udkA3 ASN 39 HA -0.06 0.13 0.39 -0.75 4.76 4.46 1udkA3 ASN 39 HB2 -0.13 -0.09 0.20 -0.04 2.88 2.81 1udkA3 ASN 39 HB3 0.09 0.06 0.02 -0.04 2.79 2.93 1udkA3 ASN 39 HD21 -0.06 -0.02 0.02 -0.04 7.03 6.93 1udkA3 ASN 39 HD22 0.02 0.04 -0.01 -0.04 7.74 7.74 1udkA3 GLY 40 H 0.08 -0.18 0.05 -0.55 8.43 7.83 1udkA3 GLY 40 HA2 0.03 0.14 0.29 -0.51 4.01 3.96 1udkA3 GLY 40 HA3 0.05 0.17 0.32 -0.51 4.01 4.04 1udkA3 CYS 41 H 0.23 0.02 0.11 -0.55 8.50 8.31 1udkA3 CYS 41 HA 0.08 0.15 0.38 -0.75 4.58 4.44 1udkA3 CYS 41 HB2 0.08 0.04 0.06 -0.04 2.97 3.11 1udkA3 CYS 41 HB3 0.25 -0.13 0.04 -0.04 2.97 3.09 1udkA3 GLY 42 H 0.33 -0.21 -0.12 -0.55 8.43 7.88 1udkA3 GLY 42 HA2 0.09 0.05 0.14 -0.51 4.01 3.77 1udkA3 GLY 42 HA3 0.10 0.28 0.89 -0.51 4.01 4.77 1udkA3 PHE 43 H 0.19 -0.02 0.14 -0.55 8.34 8.10 1udkA3 PHE 43 HA 0.00 0.24 0.71 -0.75 4.62 4.81 1udkA3 PHE 43 HB2 0.00 0.00 -0.07 -0.04 3.15 3.04 1udkA3 PHE 43 HB3 0.00 0.13 -0.32 -0.04 3.06 2.82 1udkA3 PHE 43 HD2 0.00 -0.05 -0.42 -0.04 7.28 6.77 1udkA3 PHE 43 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 1udkA3 PHE 43 HZ 0.00 0.05 -0.00 -0.04 7.32 7.32 1udkA3 MET 44 H 0.06 0.18 0.13 -0.55 8.47 8.29 1udkA3 MET 44 HA -0.17 0.26 0.71 -0.75 4.52 4.57 1udkA3 MET 44 HB2 -0.00 0.03 0.24 -0.04 2.15 2.38 1udkA3 MET 44 HB3 -0.04 0.00 -0.13 -0.04 2.03 1.83 1udkA3 MET 44 HG2 -0.02 -0.09 -0.12 -0.04 2.63 2.36 1udkA3 MET 44 HG3 -0.02 0.06 -0.06 -0.04 2.56 2.50 1udkA3 MET 44 HE3 -0.04 -0.02 -0.20 -0.04 2.10 1.81 1udkA3 THR 45 H -0.28 0.62 0.36 -0.55 8.28 8.42 1udkA3 THR 45 HA -0.04 0.06 1.00 -0.75 4.39 4.67 1udkA3 THR 45 HB -0.12 0.11 -0.01 -0.04 4.32 4.25 1udkA3 THR 45 HG23 0.19 0.03 0.08 -0.04 1.22 1.48 1udkA3 CYS 46 H -0.01 0.14 0.19 -0.55 8.50 8.26 1udkA3 CYS 46 HA -0.03 0.35 0.82 -0.75 4.58 4.96 1udkA3 CYS 46 HB2 -0.00 -0.03 0.11 -0.04 2.97 3.01 1udkA3 CYS 46 HB3 -0.01 0.04 -0.01 -0.04 2.97 2.96 1udkA3 THR 47 H -0.02 0.54 0.30 -0.55 8.28 8.55 1udkA3 THR 47 HA -0.01 0.16 0.78 -0.75 4.39 4.56 1udkA3 THR 47 HB -0.04 0.02 -0.18 -0.04 4.32 4.08 1udkA3 THR 47 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.10 1udkA3 THR 48 H -0.01 0.10 0.18 -0.55 8.28 8.00 1udkA3 THR 48 HA -0.01 0.16 0.67 -0.75 4.39 4.46 1udkA3 THR 48 HB -0.01 -0.05 0.12 -0.04 4.32 4.34 1udkA3 THR 48 HG23 -0.00 0.05 -0.00 -0.04 1.22 1.23 1udkA3 PRO 49 HA -0.01 0.11 0.55 -0.51 4.44 4.58 1udkA3 PRO 49 HB2 -0.01 -0.04 0.00 -0.04 2.28 2.20 1udkA3 PRO 49 HB3 -0.01 0.06 0.17 -0.04 2.02 2.20 1udkA3 PRO 49 HG2 -0.00 -0.02 0.14 -0.04 2.03 2.11 1udkA3 PRO 49 HG3 -0.00 0.19 0.16 -0.04 2.03 2.33 1udkA3 PRO 49 HD2 -0.00 0.02 0.26 -0.04 3.68 3.91 1udkA3 PRO 49 HD3 -0.01 0.24 0.32 -0.04 3.65 4.16 1udkA3 VAL 50 H -0.01 0.44 0.30 -0.55 8.24 8.42 1udkA3 VAL 50 HA -0.01 0.22 0.87 -0.75 4.13 4.45 1udkA3 VAL 50 HB -0.01 -0.01 -0.08 -0.04 2.12 1.98 1udkA3 VAL 50 HG13 -0.01 -0.01 -0.39 -0.04 0.97 0.52 1udkA3 VAL 50 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1udkA3 PRO 51 HA -0.00 0.12 0.24 -0.51 4.44 4.29 1udkA3 PRO 51 HB2 -0.00 0.04 0.06 -0.04 2.28 2.33 1udkA3 PRO 51 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 1udkA3 PRO 51 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 1udkA3 PRO 51 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 1udkA3 PRO 51 HD2 -0.00 0.08 0.17 -0.04 3.68 3.88 1udkA3 PRO 51 HD3 -0.00 0.22 0.17 -0.04 3.65 3.99