============================================================================= 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 5.823 11.257 -7.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udkA5 ASN 1 HA 0.00 -0.21 0.24 -0.75 4.76 4.04 1udkA5 ASN 1 HB2 0.00 -0.01 0.06 -0.04 2.88 2.89 1udkA5 ASN 1 HB3 0.00 0.08 0.02 -0.04 2.79 2.85 1udkA5 ASN 1 HD21 0.00 0.04 -0.04 -0.04 7.03 7.00 1udkA5 ASN 1 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 1udkA5 GLU 2 H 0.00 -0.02 0.07 -0.55 8.60 8.10 1udkA5 GLU 2 HA 0.00 -0.01 0.35 -0.75 4.29 3.87 1udkA5 GLU 2 HB2 0.00 0.16 -0.29 -0.04 2.09 1.92 1udkA5 GLU 2 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 1udkA5 GLU 2 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1udkA5 GLU 2 HG3 0.00 -0.03 0.03 -0.04 2.34 2.31 1udkA5 LYS 3 H 0.00 -0.03 0.01 -0.55 8.42 7.85 1udkA5 LYS 3 HA 0.00 0.26 0.74 -0.75 4.32 4.56 1udkA5 LYS 3 HB2 0.00 -0.09 -0.05 -0.04 1.87 1.69 1udkA5 LYS 3 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.69 1udkA5 LYS 3 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 1udkA5 LYS 3 HG3 0.00 0.03 -0.15 -0.04 1.46 1.30 1udkA5 LYS 3 HD2 0.00 -0.04 -0.14 -0.04 1.69 1.47 1udkA5 LYS 3 HD3 0.00 0.05 -0.07 -0.04 1.68 1.62 1udkA5 LYS 3 HE2 0.00 -0.15 -0.35 -0.04 2.99 2.45 1udkA5 LYS 3 HE3 0.00 0.15 -0.24 -0.04 2.99 2.86 1udkA5 SER 4 H 0.00 -0.04 0.01 -0.55 8.46 7.89 1udkA5 SER 4 HA 0.00 0.19 0.69 -0.75 4.49 4.62 1udkA5 SER 4 HB2 0.00 -0.07 0.02 -0.04 3.95 3.86 1udkA5 SER 4 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 1udkA5 GLY 5 H 0.00 0.03 0.03 -0.55 8.43 7.95 1udkA5 GLY 5 HA2 0.00 0.29 0.85 -0.51 4.01 4.65 1udkA5 GLY 5 HA3 0.00 0.12 0.28 -0.51 4.01 3.90 1udkA5 SER 6 H 0.00 0.51 0.31 -0.55 8.46 8.73 1udkA5 SER 6 HA 0.00 0.07 0.65 -0.75 4.49 4.46 1udkA5 SER 6 HB2 0.00 0.07 -0.19 -0.04 3.95 3.79 1udkA5 SER 6 HB3 0.00 0.11 0.08 -0.04 3.93 4.09 1udkA5 CYS 7 H 0.00 0.11 0.13 -0.55 8.50 8.20 1udkA5 CYS 7 HA 0.00 0.13 0.49 -0.75 4.58 4.46 1udkA5 CYS 7 HB2 0.01 0.01 0.06 -0.04 2.97 3.00 1udkA5 CYS 7 HB3 0.00 0.01 0.08 -0.04 2.97 3.02 1udkA5 PRO 8 HA 0.00 0.03 0.44 -0.51 4.44 4.40 1udkA5 PRO 8 HB2 -0.00 0.20 0.01 -0.04 2.28 2.45 1udkA5 PRO 8 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1udkA5 PRO 8 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.08 1udkA5 PRO 8 HG3 0.00 0.02 0.12 -0.04 2.03 2.13 1udkA5 PRO 8 HD2 0.00 -0.02 0.18 -0.04 3.68 3.80 1udkA5 PRO 8 HD3 0.00 0.35 0.26 -0.04 3.65 4.22 1udkA5 ASP 9 H 0.00 0.01 -0.05 -0.55 8.40 7.81 1udkA5 ASP 9 HA 0.00 -0.03 0.27 -0.75 4.63 4.11 1udkA5 ASP 9 HB2 0.00 0.09 -0.59 -0.04 2.71 2.18 1udkA5 ASP 9 HB3 0.00 -0.00 0.13 -0.04 2.70 2.79 1udkA5 MET 10 H -0.00 -0.02 0.13 -0.55 8.47 8.03 1udkA5 MET 10 HA -0.00 -0.05 0.34 -0.75 4.52 4.05 1udkA5 MET 10 HB2 -0.00 0.04 -0.25 -0.04 2.15 1.89 1udkA5 MET 10 HB3 -0.00 0.21 0.12 -0.04 2.03 2.32 1udkA5 MET 10 HG2 -0.00 0.03 0.08 -0.04 2.63 2.69 1udkA5 MET 10 HG3 -0.00 -0.10 0.17 -0.04 2.56 2.58 1udkA5 MET 10 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 1udkA5 SER 11 H -0.00 0.03 0.14 -0.55 8.46 8.08 1udkA5 SER 11 HA -0.00 -0.03 0.31 -0.75 4.49 4.02 1udkA5 SER 11 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 1udkA5 SER 11 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.90 1udkA5 MET 12 H -0.01 0.05 0.02 -0.55 8.47 7.98 1udkA5 MET 12 HA -0.01 0.18 0.56 -0.75 4.52 4.50 1udkA5 MET 12 HB2 -0.01 -0.01 0.00 -0.04 2.15 2.09 1udkA5 MET 12 HB3 -0.01 0.22 -0.11 -0.04 2.03 2.10 1udkA5 MET 12 HG2 -0.01 0.04 -0.07 -0.04 2.63 2.55 1udkA5 MET 12 HG3 -0.01 -0.11 0.07 -0.04 2.56 2.47 1udkA5 MET 12 HE3 -0.02 0.00 0.10 -0.04 2.10 2.15 1udkA5 PRO 13 HA -0.01 0.02 0.37 -0.51 4.44 4.31 1udkA5 PRO 13 HB2 -0.00 0.04 0.24 -0.04 2.28 2.52 1udkA5 PRO 13 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 1udkA5 PRO 13 HG2 -0.00 0.05 0.05 -0.04 2.03 2.09 1udkA5 PRO 13 HG3 -0.00 -0.00 0.03 -0.04 2.03 2.02 1udkA5 PRO 13 HD2 -0.00 0.15 0.06 -0.04 3.68 3.84 1udkA5 PRO 13 HD3 -0.00 0.11 -0.08 -0.04 3.65 3.63 1udkA5 ILE 14 H -0.01 0.51 0.34 -0.55 8.25 8.55 1udkA5 ILE 14 HA -0.01 0.17 0.78 -0.75 4.18 4.37 1udkA5 ILE 14 HB -0.01 -0.00 0.08 -0.04 1.89 1.91 1udkA5 ILE 14 HG12 -0.01 -0.16 -0.86 -0.04 1.49 0.42 1udkA5 ILE 14 HG13 -0.01 0.01 -0.17 -0.04 1.21 1.00 1udkA5 ILE 14 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1udkA5 ILE 14 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1udkA5 PRO 15 HA -0.01 0.08 0.37 -0.51 4.44 4.36 1udkA5 PRO 15 HB2 -0.01 -0.03 0.21 -0.04 2.28 2.40 1udkA5 PRO 15 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1udkA5 PRO 15 HG2 -0.01 0.04 0.07 -0.04 2.03 2.10 1udkA5 PRO 15 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 1udkA5 PRO 15 HD2 -0.01 0.13 0.13 -0.04 3.68 3.89 1udkA5 PRO 15 HD3 -0.01 0.13 -0.13 -0.04 3.65 3.60 1udkA5 PRO 16 HA -0.03 0.11 0.57 -0.51 4.44 4.58 1udkA5 PRO 16 HB2 -0.05 0.04 0.31 -0.04 2.28 2.53 1udkA5 PRO 16 HB3 -0.04 -0.01 0.31 -0.04 2.02 2.23 1udkA5 PRO 16 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 1udkA5 PRO 16 HG3 -0.03 0.01 0.09 -0.04 2.03 2.06 1udkA5 PRO 16 HD2 -0.02 0.03 0.13 -0.04 3.68 3.78 1udkA5 PRO 16 HD3 -0.02 0.30 0.23 -0.04 3.65 4.12 1udkA5 LEU 17 H -0.02 0.41 -0.54 -0.55 8.37 7.68 1udkA5 LEU 17 HA -0.02 0.16 0.56 -0.75 4.35 4.30 1udkA5 LEU 17 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.56 1udkA5 LEU 17 HB3 -0.01 0.02 0.01 -0.04 1.64 1.61 1udkA5 LEU 17 HG -0.01 0.02 0.04 -0.04 1.64 1.65 1udkA5 LEU 17 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1udkA5 LEU 17 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 1udkA5 GLY 18 H -0.02 0.15 0.00 -0.55 8.43 8.02 1udkA5 GLY 18 HA2 -0.01 0.25 0.84 -0.51 4.01 4.57 1udkA5 GLY 18 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 1udkA5 ILE 19 H -0.03 0.14 -0.54 -0.55 8.25 7.26 1udkA5 ILE 19 HA -0.02 0.21 0.87 -0.75 4.18 4.48 1udkA5 ILE 19 HB -0.04 -0.06 0.22 -0.04 1.89 1.97 1udkA5 ILE 19 HG12 -0.02 0.06 -0.05 -0.04 1.49 1.45 1udkA5 ILE 19 HG13 -0.01 0.16 -0.33 -0.04 1.21 0.99 1udkA5 ILE 19 HG23 -0.03 0.01 0.05 -0.04 0.93 0.92 1udkA5 ILE 19 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1udkA5 CYS 20 H -0.04 0.23 -0.20 -0.55 8.50 7.94 1udkA5 CYS 20 HA -0.20 0.19 0.52 -0.75 4.58 4.34 1udkA5 CYS 20 HB2 -0.05 -0.01 -0.02 -0.04 2.97 2.86 1udkA5 CYS 20 HB3 -0.10 0.02 0.14 -0.04 2.97 2.99 1udkA5 LYS 21 H -0.07 0.21 -0.16 -0.55 8.42 7.85 1udkA5 LYS 21 HA 0.27 0.14 0.69 -0.75 4.32 4.66 1udkA5 LYS 21 HB2 0.07 -0.00 -0.26 -0.04 1.87 1.64 1udkA5 LYS 21 HB3 0.06 0.06 -0.05 -0.04 1.79 1.82 1udkA5 LYS 21 HG2 0.10 0.17 0.07 -0.04 1.46 1.75 1udkA5 LYS 21 HG3 0.22 -0.11 0.20 -0.04 1.46 1.73 1udkA5 LYS 21 HD2 0.09 0.02 -0.00 -0.04 1.69 1.75 1udkA5 LYS 21 HD3 0.06 0.00 0.00 -0.04 1.68 1.70 1udkA5 LYS 21 HE2 0.05 -0.01 0.02 -0.04 2.99 3.00 1udkA5 LYS 21 HE3 0.06 0.01 0.04 -0.04 2.99 3.05 1udkA5 THR 22 H 0.32 0.15 0.16 -0.55 8.28 8.36 1udkA5 THR 22 HA 0.14 0.08 0.59 -0.75 4.39 4.45 1udkA5 THR 22 HB 0.27 -0.13 0.13 -0.04 4.32 4.54 1udkA5 THR 22 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 1udkA5 LEU 23 H 0.06 0.51 0.32 -0.55 8.37 8.71 1udkA5 LEU 23 HA 0.03 0.10 0.67 -0.75 4.35 4.40 1udkA5 LEU 23 HB2 0.03 -0.03 -0.14 -0.04 1.64 1.45 1udkA5 LEU 23 HB3 0.02 0.00 -0.03 -0.04 1.64 1.59 1udkA5 LEU 23 HG 0.02 0.03 0.15 -0.04 1.64 1.80 1udkA5 LEU 23 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.79 1udkA5 LEU 23 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1udkA5 CYS 24 H 0.03 0.35 0.29 -0.55 8.50 8.63 1udkA5 CYS 24 HA 0.01 0.23 0.78 -0.75 4.58 4.85 1udkA5 CYS 24 HB2 0.01 -0.09 -0.09 -0.04 2.97 2.76 1udkA5 CYS 24 HB3 0.01 0.05 -0.17 -0.04 2.97 2.82 1udkA5 ASN 25 H 0.01 0.11 0.16 -0.55 8.53 8.26 1udkA5 ASN 25 HA 0.01 0.22 0.86 -0.75 4.76 5.11 1udkA5 ASN 25 HB2 0.01 0.01 0.06 -0.04 2.88 2.91 1udkA5 ASN 25 HB3 0.00 -0.00 0.02 -0.04 2.79 2.77 1udkA5 ASN 25 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 1udkA5 ASN 25 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.66 1udkA5 SER 26 H 0.01 0.08 0.14 -0.55 8.46 8.14 1udkA5 SER 26 HA 0.01 0.18 0.34 -0.75 4.49 4.26 1udkA5 SER 26 HB2 0.01 0.01 -0.41 -0.04 3.95 3.51 1udkA5 SER 26 HB3 0.01 -0.09 0.11 -0.04 3.93 3.91 1udkA5 ASP 27 H 0.01 0.20 0.18 -0.55 8.40 8.24 1udkA5 ASP 27 HA 0.01 0.04 0.44 -0.75 4.63 4.36 1udkA5 ASP 27 HB2 0.00 -0.08 0.21 -0.04 2.71 2.80 1udkA5 ASP 27 HB3 0.00 0.23 0.02 -0.04 2.70 2.91 1udkA5 SER 28 H 0.00 0.14 -0.13 -0.55 8.46 7.93 1udkA5 SER 28 HA 0.00 0.15 0.31 -0.75 4.49 4.20 1udkA5 SER 28 HB2 0.00 0.20 0.05 -0.04 3.95 4.16 1udkA5 SER 28 HB3 0.00 -0.07 -0.12 -0.04 3.93 3.70 1udkA5 GLY 29 H 0.01 -0.01 -0.83 -0.55 8.43 7.05 1udkA5 GLY 29 HA2 0.01 0.08 0.46 -0.51 4.01 4.04 1udkA5 GLY 29 HA3 0.01 -0.36 0.32 -0.51 4.01 3.47 1udkA5 CYS 30 H 0.01 0.34 -0.10 -0.55 8.50 8.20 1udkA5 CYS 30 HA 0.01 -0.01 0.54 -0.75 4.58 4.37 1udkA5 CYS 30 HB2 0.01 0.18 0.07 -0.04 2.97 3.18 1udkA5 CYS 30 HB3 0.01 -0.04 -0.04 -0.04 2.97 2.86 1udkA5 PRO 31 HA 0.00 0.18 0.37 -0.51 4.44 4.48 1udkA5 PRO 31 HB2 0.00 -0.03 0.04 -0.04 2.28 2.24 1udkA5 PRO 31 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1udkA5 PRO 31 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 1udkA5 PRO 31 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 1udkA5 PRO 31 HD2 0.00 0.02 0.14 -0.04 3.68 3.80 1udkA5 PRO 31 HD3 0.01 0.16 0.25 -0.04 3.65 4.03 1udkA5 ASN 32 H 0.00 0.10 0.11 -0.55 8.53 8.20 1udkA5 ASN 32 HA 0.00 0.02 0.38 -0.75 4.76 4.41 1udkA5 ASN 32 HB2 0.00 0.02 -0.13 -0.04 2.88 2.73 1udkA5 ASN 32 HB3 0.00 0.04 0.09 -0.04 2.79 2.88 1udkA5 ASN 32 HD21 0.00 -0.04 -0.17 -0.04 7.03 6.78 1udkA5 ASN 32 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1udkA5 VAL 33 H 0.00 0.02 0.32 -0.55 8.24 8.03 1udkA5 VAL 33 HA 0.00 0.18 0.49 -0.75 4.13 4.05 1udkA5 VAL 33 HB 0.00 0.07 -0.17 -0.04 2.12 1.97 1udkA5 VAL 33 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1udkA5 VAL 33 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 1udkA5 GLN 34 H 0.00 0.40 0.21 -0.55 8.47 8.54 1udkA5 GLN 34 HA 0.00 0.13 0.75 -0.75 4.36 4.48 1udkA5 GLN 34 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 1udkA5 GLN 34 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 1udkA5 GLN 34 HG2 0.00 0.05 -0.04 -0.04 2.40 2.38 1udkA5 GLN 34 HG3 0.00 -0.12 -0.01 -0.04 2.39 2.23 1udkA5 GLN 34 HE21 0.00 0.00 -0.16 -0.04 6.97 6.77 1udkA5 GLN 34 HE22 0.00 -0.02 -0.20 -0.04 7.69 7.44 1udkA5 LYS 35 H 0.00 0.34 0.15 -0.55 8.42 8.36 1udkA5 LYS 35 HA 0.01 0.15 0.62 -0.75 4.32 4.34 1udkA5 LYS 35 HB2 0.00 0.08 -0.13 -0.04 1.87 1.79 1udkA5 LYS 35 HB3 0.01 -0.04 -0.17 -0.04 1.79 1.55 1udkA5 LYS 35 HG2 0.00 0.00 -0.23 -0.04 1.46 1.20 1udkA5 LYS 35 HG3 0.00 -0.09 -0.03 -0.04 1.46 1.30 1udkA5 LYS 35 HD2 0.00 0.10 -0.27 -0.04 1.69 1.48 1udkA5 LYS 35 HD3 0.00 0.09 -0.13 -0.04 1.68 1.60 1udkA5 LYS 35 HE2 0.00 -0.02 -0.17 -0.04 2.99 2.76 1udkA5 LYS 35 HE3 0.00 -0.09 -0.11 -0.04 2.99 2.76 1udkA5 CYS 36 H 0.01 0.05 -0.06 -0.55 8.50 7.96 1udkA5 CYS 36 HA 0.01 0.44 0.89 -0.75 4.58 5.17 1udkA5 CYS 36 HB2 0.01 0.13 -0.36 -0.04 2.97 2.70 1udkA5 CYS 36 HB3 0.01 -0.13 -0.08 -0.04 2.97 2.73 1udkA5 CYS 37 H 0.01 0.55 0.10 -0.55 8.50 8.61 1udkA5 CYS 37 HA 0.02 0.15 0.80 -0.75 4.58 4.79 1udkA5 CYS 37 HB2 0.01 -0.08 -0.24 -0.04 2.97 2.62 1udkA5 CYS 37 HB3 0.01 0.11 -0.13 -0.04 2.97 2.92 1udkA5 LYS 38 H 0.01 -0.02 0.06 -0.55 8.42 7.92 1udkA5 LYS 38 HA 0.02 0.41 0.65 -0.75 4.32 4.64 1udkA5 LYS 38 HB2 0.03 -0.01 0.13 -0.04 1.87 1.98 1udkA5 LYS 38 HB3 0.01 -0.17 0.22 -0.04 1.79 1.81 1udkA5 LYS 38 HG2 0.00 -0.14 0.04 -0.04 1.46 1.33 1udkA5 LYS 38 HG3 -0.01 0.31 -0.09 -0.04 1.46 1.63 1udkA5 LYS 38 HD2 0.07 0.20 0.13 -0.04 1.69 2.05 1udkA5 LYS 38 HD3 0.05 -0.11 0.04 -0.04 1.68 1.62 1udkA5 LYS 38 HE2 0.04 -0.09 -0.01 -0.04 2.99 2.89 1udkA5 LYS 38 HE3 0.01 0.06 -0.07 -0.04 2.99 2.95 1udkA5 ASN 39 H -0.00 0.02 0.05 -0.55 8.53 8.05 1udkA5 ASN 39 HA -0.01 -0.07 0.39 -0.75 4.76 4.31 1udkA5 ASN 39 HB2 -0.01 0.26 0.03 -0.04 2.88 3.12 1udkA5 ASN 39 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.74 1udkA5 ASN 39 HD21 -0.00 0.16 -0.14 -0.04 7.03 7.01 1udkA5 ASN 39 HD22 -0.00 -0.17 -0.08 -0.04 7.74 7.44 1udkA5 GLY 40 H -0.02 0.03 0.14 -0.55 8.43 8.03 1udkA5 GLY 40 HA2 -0.03 0.01 0.38 -0.51 4.01 3.86 1udkA5 GLY 40 HA3 -0.04 0.13 0.73 -0.51 4.01 4.32 1udkA5 CYS 41 H -0.07 0.11 0.30 -0.55 8.50 8.28 1udkA5 CYS 41 HA -0.12 0.13 0.83 -0.75 4.58 4.66 1udkA5 CYS 41 HB2 -0.08 -0.03 0.11 -0.04 2.97 2.93 1udkA5 CYS 41 HB3 -0.10 0.23 0.15 -0.04 2.97 3.21 1udkA5 GLY 42 H -0.12 0.03 0.16 -0.55 8.43 7.95 1udkA5 GLY 42 HA2 -0.37 -0.14 0.15 -0.51 4.01 3.14 1udkA5 GLY 42 HA3 -0.12 0.07 0.12 -0.51 4.01 3.58 1udkA5 PHE 43 H -0.27 -0.01 -0.25 -0.55 8.34 7.26 1udkA5 PHE 43 HA 0.00 0.14 0.40 -0.75 4.62 4.41 1udkA5 PHE 43 HB2 0.00 -0.14 0.08 -0.04 3.15 3.05 1udkA5 PHE 43 HB3 0.00 0.03 -0.01 -0.04 3.06 3.04 1udkA5 PHE 43 HD2 0.00 -0.08 -0.03 -0.04 7.28 7.12 1udkA5 PHE 43 HE2 0.00 0.00 0.04 -0.04 7.38 7.38 1udkA5 PHE 43 HZ 0.00 0.01 0.01 -0.04 7.32 7.31 1udkA5 MET 44 H 0.22 -0.03 -0.06 -0.55 8.47 8.05 1udkA5 MET 44 HA 0.06 0.37 0.77 -0.75 4.52 4.96 1udkA5 MET 44 HB2 0.07 -0.10 0.20 -0.04 2.15 2.28 1udkA5 MET 44 HB3 0.04 0.08 -0.03 -0.04 2.03 2.08 1udkA5 MET 44 HG2 0.10 -0.05 -0.56 -0.04 2.63 2.08 1udkA5 MET 44 HG3 0.05 -0.02 -0.08 -0.04 2.56 2.46 1udkA5 MET 44 HE3 0.04 0.06 -0.15 -0.04 2.10 2.01 1udkA5 THR 45 H 0.03 0.66 0.07 -0.55 8.28 8.49 1udkA5 THR 45 HA 0.02 0.00 0.95 -0.75 4.39 4.62 1udkA5 THR 45 HB 0.00 -0.02 0.15 -0.04 4.32 4.41 1udkA5 THR 45 HG23 0.00 -0.05 -0.08 -0.04 1.22 1.06 1udkA5 CYS 46 H 0.01 0.07 0.16 -0.55 8.50 8.19 1udkA5 CYS 46 HA 0.01 0.43 0.80 -0.75 4.58 5.07 1udkA5 CYS 46 HB2 0.00 -0.06 0.10 -0.04 2.97 2.98 1udkA5 CYS 46 HB3 0.00 0.03 0.02 -0.04 2.97 2.99 1udkA5 THR 47 H 0.00 0.51 0.26 -0.55 8.28 8.51 1udkA5 THR 47 HA 0.00 0.18 0.74 -0.75 4.39 4.55 1udkA5 THR 47 HB 0.00 0.01 -0.10 -0.04 4.32 4.19 1udkA5 THR 47 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1udkA5 THR 48 H -0.00 0.14 0.13 -0.55 8.28 8.00 1udkA5 THR 48 HA 0.00 0.14 0.63 -0.75 4.39 4.41 1udkA5 THR 48 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 1udkA5 THR 48 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 1udkA5 PRO 49 HA 0.00 0.10 0.52 -0.51 4.44 4.55 1udkA5 PRO 49 HB2 0.00 -0.07 0.01 -0.04 2.28 2.18 1udkA5 PRO 49 HB3 0.00 0.07 0.14 -0.04 2.02 2.19 1udkA5 PRO 49 HG2 0.00 -0.02 0.15 -0.04 2.03 2.11 1udkA5 PRO 49 HG3 0.00 0.21 0.13 -0.04 2.03 2.34 1udkA5 PRO 49 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 1udkA5 PRO 49 HD3 0.00 0.21 0.29 -0.04 3.65 4.10 1udkA5 VAL 50 H 0.00 0.46 0.30 -0.55 8.24 8.45 1udkA5 VAL 50 HA 0.00 0.23 0.87 -0.75 4.13 4.47 1udkA5 VAL 50 HB 0.00 0.05 -0.03 -0.04 2.12 2.09 1udkA5 VAL 50 HG13 0.00 -0.08 -0.36 -0.04 0.97 0.49 1udkA5 VAL 50 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.83 1udkA5 PRO 51 HA 0.00 0.10 0.13 -0.51 4.44 4.16 1udkA5 PRO 51 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 1udkA5 PRO 51 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1udkA5 PRO 51 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1udkA5 PRO 51 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 1udkA5 PRO 51 HD2 0.00 0.11 0.14 -0.04 3.68 3.88 1udkA5 PRO 51 HD3 0.00 0.23 0.21 -0.04 3.65 4.05