============================================================================= 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 6.338 10.493 -7.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udkA15 ASN 1 HA 0.00 -0.24 0.19 -0.75 4.76 3.96 1udkA15 ASN 1 HB2 0.00 0.04 0.03 -0.04 2.88 2.91 1udkA15 ASN 1 HB3 0.00 -0.01 -0.03 -0.04 2.79 2.70 1udkA15 ASN 1 HD21 0.00 -0.11 0.09 -0.04 7.03 6.98 1udkA15 ASN 1 HD22 0.00 0.03 0.05 -0.04 7.74 7.79 1udkA15 GLU 2 H 0.00 -0.05 0.05 -0.55 8.60 8.05 1udkA15 GLU 2 HA 0.00 -0.09 0.37 -0.75 4.29 3.83 1udkA15 GLU 2 HB2 0.00 -0.08 -0.31 -0.04 2.09 1.66 1udkA15 GLU 2 HB3 0.00 0.16 0.18 -0.04 1.99 2.29 1udkA15 GLU 2 HG2 0.00 0.06 -0.12 -0.04 2.34 2.24 1udkA15 GLU 2 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1udkA15 LYS 3 H 0.00 -0.01 0.03 -0.55 8.42 7.88 1udkA15 LYS 3 HA 0.00 0.24 0.64 -0.75 4.32 4.45 1udkA15 LYS 3 HB2 0.00 -0.10 -0.02 -0.04 1.87 1.71 1udkA15 LYS 3 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.71 1udkA15 LYS 3 HG2 0.00 0.02 -0.04 -0.04 1.46 1.39 1udkA15 LYS 3 HG3 0.00 -0.00 -0.15 -0.04 1.46 1.27 1udkA15 LYS 3 HD2 0.00 -0.01 -0.15 -0.04 1.69 1.49 1udkA15 LYS 3 HD3 0.00 0.05 -0.07 -0.04 1.68 1.62 1udkA15 LYS 3 HE2 0.00 -0.16 -0.36 -0.04 2.99 2.44 1udkA15 LYS 3 HE3 0.00 0.11 -0.33 -0.04 2.99 2.72 1udkA15 SER 4 H 0.00 -0.05 0.03 -0.55 8.46 7.90 1udkA15 SER 4 HA 0.00 0.20 0.67 -0.75 4.49 4.60 1udkA15 SER 4 HB2 0.00 0.03 -0.24 -0.04 3.95 3.69 1udkA15 SER 4 HB3 0.00 -0.06 0.01 -0.04 3.93 3.84 1udkA15 GLY 5 H 0.00 0.03 0.06 -0.55 8.43 7.97 1udkA15 GLY 5 HA2 0.00 0.20 0.85 -0.51 4.01 4.55 1udkA15 GLY 5 HA3 0.00 0.05 0.27 -0.51 4.01 3.82 1udkA15 SER 6 H 0.00 0.40 0.29 -0.55 8.46 8.60 1udkA15 SER 6 HA 0.00 0.07 0.66 -0.75 4.49 4.47 1udkA15 SER 6 HB2 0.00 0.14 0.09 -0.04 3.95 4.14 1udkA15 SER 6 HB3 0.00 -0.04 0.18 -0.04 3.93 4.03 1udkA15 CYS 7 H 0.00 0.11 0.15 -0.55 8.50 8.21 1udkA15 CYS 7 HA 0.00 0.12 0.51 -0.75 4.58 4.46 1udkA15 CYS 7 HB2 0.00 -0.03 0.06 -0.04 2.97 2.96 1udkA15 CYS 7 HB3 0.00 -0.02 0.11 -0.04 2.97 3.02 1udkA15 PRO 8 HA 0.00 0.05 0.49 -0.51 4.44 4.48 1udkA15 PRO 8 HB2 0.00 -0.00 -0.17 -0.04 2.28 2.06 1udkA15 PRO 8 HB3 0.00 0.10 -0.00 -0.04 2.02 2.08 1udkA15 PRO 8 HG2 0.00 0.01 -0.02 -0.04 2.03 1.98 1udkA15 PRO 8 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 1udkA15 PRO 8 HD2 0.00 -0.02 0.14 -0.04 3.68 3.77 1udkA15 PRO 8 HD3 0.00 0.25 0.18 -0.04 3.65 4.04 1udkA15 ASP 9 H 0.00 0.08 0.10 -0.55 8.40 8.03 1udkA15 ASP 9 HA -0.00 0.22 0.88 -0.75 4.63 4.97 1udkA15 ASP 9 HB2 -0.00 0.02 0.06 -0.04 2.71 2.75 1udkA15 ASP 9 HB3 -0.00 -0.05 0.12 -0.04 2.70 2.73 1udkA15 MET 10 H -0.00 0.09 0.16 -0.55 8.47 8.17 1udkA15 MET 10 HA -0.00 0.25 0.96 -0.75 4.52 4.98 1udkA15 MET 10 HB2 -0.00 -0.05 0.12 -0.04 2.15 2.18 1udkA15 MET 10 HB3 -0.00 0.02 -0.04 -0.04 2.03 1.97 1udkA15 MET 10 HG2 -0.00 0.02 -0.27 -0.04 2.63 2.34 1udkA15 MET 10 HG3 -0.00 -0.02 -0.04 -0.04 2.56 2.46 1udkA15 MET 10 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.02 1udkA15 SER 11 H 0.00 0.36 0.13 -0.55 8.46 8.41 1udkA15 SER 11 HA 0.00 -0.00 0.26 -0.75 4.49 4.00 1udkA15 SER 11 HB2 0.00 0.17 0.36 -0.04 3.95 4.44 1udkA15 SER 11 HB3 0.00 -0.04 -0.39 -0.04 3.93 3.46 1udkA15 MET 12 H 0.00 0.08 0.10 -0.55 8.47 8.10 1udkA15 MET 12 HA 0.00 -0.02 0.42 -0.75 4.52 4.17 1udkA15 MET 12 HB2 0.00 -0.08 -0.24 -0.04 2.15 1.78 1udkA15 MET 12 HB3 0.00 0.20 0.31 -0.04 2.03 2.50 1udkA15 MET 12 HG2 0.00 0.09 0.02 -0.04 2.63 2.70 1udkA15 MET 12 HG3 0.00 -0.09 0.03 -0.04 2.56 2.46 1udkA15 MET 12 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1udkA15 PRO 13 HA 0.00 0.11 0.35 -0.51 4.44 4.39 1udkA15 PRO 13 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 1udkA15 PRO 13 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1udkA15 PRO 13 HG2 0.00 0.04 0.02 -0.04 2.03 2.06 1udkA15 PRO 13 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1udkA15 PRO 13 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1udkA15 PRO 13 HD3 0.00 0.05 0.14 -0.04 3.65 3.80 1udkA15 ILE 14 H 0.00 -0.03 -0.32 -0.55 8.25 7.35 1udkA15 ILE 14 HA 0.00 0.09 0.45 -0.75 4.18 3.97 1udkA15 ILE 14 HB 0.00 -0.01 -0.04 -0.04 1.89 1.80 1udkA15 ILE 14 HG12 0.00 0.02 -0.01 -0.04 1.49 1.46 1udkA15 ILE 14 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.12 1udkA15 ILE 14 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1udkA15 ILE 14 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1udkA15 PRO 15 HA 0.00 0.16 0.45 -0.51 4.44 4.55 1udkA15 PRO 15 HB2 0.00 -0.07 0.09 -0.04 2.28 2.26 1udkA15 PRO 15 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1udkA15 PRO 15 HG2 0.00 -0.00 0.19 -0.04 2.03 2.18 1udkA15 PRO 15 HG3 0.00 0.02 0.13 -0.04 2.03 2.14 1udkA15 PRO 15 HD2 0.00 0.03 0.20 -0.04 3.68 3.88 1udkA15 PRO 15 HD3 0.00 0.20 0.25 -0.04 3.65 4.06 1udkA15 PRO 16 HA 0.01 0.13 0.41 -0.51 4.44 4.48 1udkA15 PRO 16 HB2 0.01 0.02 0.13 -0.04 2.28 2.40 1udkA15 PRO 16 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1udkA15 PRO 16 HG2 0.00 -0.05 -0.02 -0.04 2.03 1.92 1udkA15 PRO 16 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1udkA15 PRO 16 HD2 0.00 -0.00 0.10 -0.04 3.68 3.74 1udkA15 PRO 16 HD3 0.00 0.51 0.34 -0.04 3.65 4.46 1udkA15 LEU 17 H 0.00 0.31 -0.68 -0.55 8.37 7.46 1udkA15 LEU 17 HA 0.01 -0.07 0.29 -0.75 4.35 3.82 1udkA15 LEU 17 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1udkA15 LEU 17 HB3 0.01 0.03 0.14 -0.04 1.64 1.78 1udkA15 LEU 17 HG 0.01 -0.01 -0.11 -0.04 1.64 1.48 1udkA15 LEU 17 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 1udkA15 LEU 17 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1udkA15 GLY 18 H 0.01 0.04 0.20 -0.55 8.43 8.13 1udkA15 GLY 18 HA2 0.02 -0.15 0.40 -0.51 4.01 3.77 1udkA15 GLY 18 HA3 0.01 0.22 0.95 -0.51 4.01 4.68 1udkA15 ILE 19 H 0.03 0.00 0.14 -0.55 8.25 7.87 1udkA15 ILE 19 HA 0.03 0.28 0.80 -0.75 4.18 4.53 1udkA15 ILE 19 HB 0.03 -0.18 0.15 -0.04 1.89 1.85 1udkA15 ILE 19 HG12 0.01 0.04 -0.00 -0.04 1.49 1.50 1udkA15 ILE 19 HG13 0.02 0.25 -0.65 -0.04 1.21 0.79 1udkA15 ILE 19 HG23 0.03 0.10 0.18 -0.04 0.93 1.21 1udkA15 ILE 19 HD13 0.01 -0.13 -0.06 -0.04 0.88 0.66 1udkA15 CYS 20 H 0.05 0.03 0.03 -0.55 8.50 8.06 1udkA15 CYS 20 HA 0.17 -0.01 0.58 -0.75 4.58 4.56 1udkA15 CYS 20 HB2 0.06 -0.04 0.12 -0.04 2.97 3.08 1udkA15 CYS 20 HB3 0.09 0.07 0.02 -0.04 2.97 3.11 1udkA15 LYS 21 H 0.27 0.02 0.10 -0.55 8.42 8.26 1udkA15 LYS 21 HA -0.23 -0.10 0.43 -0.75 4.32 3.67 1udkA15 LYS 21 HB2 -0.00 -0.12 -0.28 -0.04 1.87 1.43 1udkA15 LYS 21 HB3 -0.02 0.22 0.21 -0.04 1.79 2.16 1udkA15 LYS 21 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.37 1udkA15 LYS 21 HG3 -0.12 0.07 0.00 -0.04 1.46 1.37 1udkA15 LYS 21 HD2 -0.12 -0.07 0.08 -0.04 1.69 1.54 1udkA15 LYS 21 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.59 1udkA15 LYS 21 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 1udkA15 LYS 21 HE3 -0.07 0.04 -0.00 -0.04 2.99 2.92 1udkA15 THR 22 H -0.65 0.00 0.10 -0.55 8.28 7.18 1udkA15 THR 22 HA 0.01 0.02 0.24 -0.75 4.39 3.91 1udkA15 THR 22 HB -0.37 -0.07 0.14 -0.04 4.32 3.97 1udkA15 THR 22 HG23 -0.27 0.01 -0.05 -0.04 1.22 0.87 1udkA15 LEU 23 H -0.01 0.19 0.23 -0.55 8.37 8.23 1udkA15 LEU 23 HA -0.03 0.11 0.60 -0.75 4.35 4.27 1udkA15 LEU 23 HB2 0.01 0.01 -0.16 -0.04 1.64 1.46 1udkA15 LEU 23 HB3 0.00 -0.06 -0.00 -0.04 1.64 1.54 1udkA15 LEU 23 HG -0.01 -0.02 0.15 -0.04 1.64 1.72 1udkA15 LEU 23 HD13 -0.00 0.04 -0.02 -0.04 0.93 0.91 1udkA15 LEU 23 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 1udkA15 CYS 24 H 0.01 0.41 0.33 -0.55 8.50 8.70 1udkA15 CYS 24 HA -0.00 0.27 0.89 -0.75 4.58 4.99 1udkA15 CYS 24 HB2 0.01 -0.13 0.04 -0.04 2.97 2.85 1udkA15 CYS 24 HB3 0.01 0.06 -0.15 -0.04 2.97 2.85 1udkA15 ASN 25 H 0.01 0.11 0.17 -0.55 8.53 8.27 1udkA15 ASN 25 HA 0.02 0.21 0.90 -0.75 4.76 5.13 1udkA15 ASN 25 HB2 0.00 0.01 0.03 -0.04 2.88 2.88 1udkA15 ASN 25 HB3 0.01 0.01 0.08 -0.04 2.79 2.84 1udkA15 ASN 25 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 1udkA15 ASN 25 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 1udkA15 SER 26 H 0.01 0.07 0.14 -0.55 8.46 8.14 1udkA15 SER 26 HA 0.01 0.13 0.32 -0.75 4.49 4.20 1udkA15 SER 26 HB2 0.01 0.31 0.32 -0.04 3.95 4.55 1udkA15 SER 26 HB3 0.01 -0.03 -0.25 -0.04 3.93 3.61 1udkA15 ASP 27 H 0.01 0.20 0.16 -0.55 8.40 8.22 1udkA15 ASP 27 HA 0.01 0.04 0.40 -0.75 4.63 4.32 1udkA15 ASP 27 HB2 0.01 -0.03 0.20 -0.04 2.71 2.84 1udkA15 ASP 27 HB3 0.00 0.03 0.08 -0.04 2.70 2.76 1udkA15 SER 28 H 0.00 0.04 -0.15 -0.55 8.46 7.81 1udkA15 SER 28 HA 0.00 0.14 0.27 -0.75 4.49 4.15 1udkA15 SER 28 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 1udkA15 SER 28 HB3 0.00 -0.02 -0.14 -0.04 3.93 3.74 1udkA15 GLY 29 H 0.00 -0.02 -0.87 -0.55 8.43 7.00 1udkA15 GLY 29 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 1udkA15 GLY 29 HA3 0.00 -0.34 0.34 -0.51 4.01 3.50 1udkA15 CYS 30 H 0.01 0.24 -0.00 -0.55 8.50 8.20 1udkA15 CYS 30 HA 0.00 -0.04 0.37 -0.75 4.58 4.17 1udkA15 CYS 30 HB2 0.01 0.14 0.00 -0.04 2.97 3.08 1udkA15 CYS 30 HB3 0.01 0.02 -0.02 -0.04 2.97 2.94 1udkA15 PRO 31 HA 0.00 0.21 0.46 -0.51 4.44 4.60 1udkA15 PRO 31 HB2 0.00 -0.09 0.14 -0.04 2.28 2.29 1udkA15 PRO 31 HB3 0.00 0.07 0.12 -0.04 2.02 2.18 1udkA15 PRO 31 HG2 0.00 -0.03 -0.02 -0.04 2.03 1.94 1udkA15 PRO 31 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1udkA15 PRO 31 HD2 0.00 0.02 0.16 -0.04 3.68 3.82 1udkA15 PRO 31 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 1udkA15 ASN 32 H 0.00 0.11 0.12 -0.55 8.53 8.21 1udkA15 ASN 32 HA 0.00 0.02 0.38 -0.75 4.76 4.41 1udkA15 ASN 32 HB2 0.00 0.05 -0.10 -0.04 2.88 2.79 1udkA15 ASN 32 HB3 0.00 0.03 0.11 -0.04 2.79 2.89 1udkA15 ASN 32 HD21 0.00 -0.09 -0.22 -0.04 7.03 6.68 1udkA15 ASN 32 HD22 0.00 0.03 -0.02 -0.04 7.74 7.72 1udkA15 VAL 33 H 0.00 0.03 0.29 -0.55 8.24 8.01 1udkA15 VAL 33 HA 0.00 0.19 0.50 -0.75 4.13 4.06 1udkA15 VAL 33 HB 0.00 -0.06 0.17 -0.04 2.12 2.19 1udkA15 VAL 33 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1udkA15 VAL 33 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 1udkA15 GLN 34 H 0.00 0.38 0.20 -0.55 8.47 8.51 1udkA15 GLN 34 HA 0.00 0.13 0.73 -0.75 4.36 4.47 1udkA15 GLN 34 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 1udkA15 GLN 34 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1udkA15 GLN 34 HG2 0.00 0.05 -0.08 -0.04 2.40 2.33 1udkA15 GLN 34 HG3 0.00 -0.08 -0.03 -0.04 2.39 2.24 1udkA15 GLN 34 HE21 0.01 0.05 -0.26 -0.04 6.97 6.72 1udkA15 GLN 34 HE22 0.00 -0.01 -0.44 -0.04 7.69 7.20 1udkA15 LYS 35 H 0.01 0.41 0.24 -0.55 8.42 8.52 1udkA15 LYS 35 HA 0.01 0.13 0.62 -0.75 4.32 4.33 1udkA15 LYS 35 HB2 0.01 0.12 -0.04 -0.04 1.87 1.91 1udkA15 LYS 35 HB3 0.01 -0.02 -0.12 -0.04 1.79 1.62 1udkA15 LYS 35 HG2 0.00 0.00 -0.18 -0.04 1.46 1.25 1udkA15 LYS 35 HG3 0.01 -0.10 0.01 -0.04 1.46 1.33 1udkA15 LYS 35 HD2 0.00 0.03 -0.19 -0.04 1.69 1.50 1udkA15 LYS 35 HD3 0.00 0.10 -0.15 -0.04 1.68 1.59 1udkA15 LYS 35 HE2 0.00 0.04 -0.17 -0.04 2.99 2.83 1udkA15 LYS 35 HE3 0.00 -0.18 -0.05 -0.04 2.99 2.72 1udkA15 CYS 36 H 0.01 0.07 0.04 -0.55 8.50 8.08 1udkA15 CYS 36 HA 0.02 0.51 0.88 -0.75 4.58 5.23 1udkA15 CYS 36 HB2 0.01 -0.18 -0.11 -0.04 2.97 2.66 1udkA15 CYS 36 HB3 0.02 0.04 -0.26 -0.04 2.97 2.73 1udkA15 CYS 37 H 0.02 0.56 0.19 -0.55 8.50 8.72 1udkA15 CYS 37 HA 0.01 0.20 0.80 -0.75 4.58 4.84 1udkA15 CYS 37 HB2 0.01 -0.01 -0.20 -0.04 2.97 2.72 1udkA15 CYS 37 HB3 0.01 0.01 -0.03 -0.04 2.97 2.91 1udkA15 LYS 38 H 0.00 0.18 0.07 -0.55 8.42 8.12 1udkA15 LYS 38 HA 0.01 0.50 0.69 -0.75 4.32 4.77 1udkA15 LYS 38 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.90 1udkA15 LYS 38 HB3 -0.02 -0.02 0.24 -0.04 1.79 1.94 1udkA15 LYS 38 HG2 -0.06 -0.19 0.12 -0.04 1.46 1.29 1udkA15 LYS 38 HG3 -0.01 0.26 -0.11 -0.04 1.46 1.56 1udkA15 LYS 38 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.58 1udkA15 LYS 38 HD3 -0.03 -0.06 0.06 -0.04 1.68 1.60 1udkA15 LYS 38 HE2 -0.00 0.07 0.02 -0.04 2.99 3.04 1udkA15 LYS 38 HE3 -0.01 -0.10 0.01 -0.04 2.99 2.85 1udkA15 ASN 39 H 0.01 0.18 -0.72 -0.55 8.53 7.46 1udkA15 ASN 39 HA -0.00 0.18 0.63 -0.75 4.76 4.81 1udkA15 ASN 39 HB2 0.01 -0.04 -0.00 -0.04 2.88 2.81 1udkA15 ASN 39 HB3 0.01 0.06 0.18 -0.04 2.79 2.99 1udkA15 ASN 39 HD21 0.01 -0.10 -0.06 -0.04 7.03 6.84 1udkA15 ASN 39 HD22 0.00 0.22 -0.03 -0.04 7.74 7.89 1udkA15 GLY 40 H -0.01 0.31 -0.59 -0.55 8.43 7.59 1udkA15 GLY 40 HA2 0.01 0.13 0.46 -0.51 4.01 4.11 1udkA15 GLY 40 HA3 0.04 0.12 0.30 -0.51 4.01 3.96 1udkA15 CYS 41 H 0.05 0.32 0.03 -0.55 8.50 8.34 1udkA15 CYS 41 HA -0.09 0.24 0.71 -0.75 4.58 4.67 1udkA15 CYS 41 HB2 0.16 -0.02 0.15 -0.04 2.97 3.21 1udkA15 CYS 41 HB3 -0.17 0.02 0.24 -0.04 2.97 3.01 1udkA15 GLY 42 H -0.13 0.12 -0.62 -0.55 8.43 7.25 1udkA15 GLY 42 HA2 -0.15 0.07 0.32 -0.51 4.01 3.75 1udkA15 GLY 42 HA3 -0.34 0.17 0.74 -0.51 4.01 4.07 1udkA15 PHE 43 H -0.44 -0.06 -0.54 -0.55 8.34 6.75 1udkA15 PHE 43 HA 0.00 0.16 0.41 -0.75 4.62 4.44 1udkA15 PHE 43 HB2 0.00 0.06 -0.17 -0.04 3.15 2.99 1udkA15 PHE 43 HB3 0.00 -0.05 0.13 -0.04 3.06 3.10 1udkA15 PHE 43 HD2 0.00 0.05 -0.13 -0.04 7.28 7.15 1udkA15 PHE 43 HE2 0.00 -0.06 0.04 -0.04 7.38 7.32 1udkA15 PHE 43 HZ 0.00 0.02 0.04 -0.04 7.32 7.34 1udkA15 MET 44 H 0.19 0.11 0.09 -0.55 8.47 8.32 1udkA15 MET 44 HA 0.06 0.43 0.83 -0.75 4.52 5.09 1udkA15 MET 44 HB2 0.07 0.01 0.07 -0.04 2.15 2.25 1udkA15 MET 44 HB3 0.04 -0.08 -0.21 -0.04 2.03 1.74 1udkA15 MET 44 HG2 0.03 -0.06 -0.29 -0.04 2.63 2.27 1udkA15 MET 44 HG3 0.03 0.07 -0.32 -0.04 2.56 2.31 1udkA15 MET 44 HE3 0.02 -0.01 -0.08 -0.04 2.10 1.99 1udkA15 THR 45 H 0.05 0.54 0.18 -0.55 8.28 8.50 1udkA15 THR 45 HA 0.03 0.07 0.91 -0.75 4.39 4.65 1udkA15 THR 45 HB 0.03 0.09 0.04 -0.04 4.32 4.44 1udkA15 THR 45 HG23 0.07 -0.00 -0.23 -0.04 1.22 1.01 1udkA15 CYS 46 H 0.02 0.11 0.12 -0.55 8.50 8.20 1udkA15 CYS 46 HA 0.01 0.40 0.56 -0.75 4.58 4.80 1udkA15 CYS 46 HB2 0.01 -0.01 0.09 -0.04 2.97 3.01 1udkA15 CYS 46 HB3 0.01 0.01 0.01 -0.04 2.97 2.96 1udkA15 THR 47 H 0.01 0.50 0.28 -0.55 8.28 8.51 1udkA15 THR 47 HA 0.01 0.17 0.77 -0.75 4.39 4.58 1udkA15 THR 47 HB 0.01 0.03 -0.21 -0.04 4.32 4.11 1udkA15 THR 47 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 1udkA15 THR 48 H 0.01 0.14 0.11 -0.55 8.28 7.98 1udkA15 THR 48 HA 0.00 0.10 0.49 -0.75 4.39 4.23 1udkA15 THR 48 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 1udkA15 THR 48 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 1udkA15 PRO 49 HA 0.00 0.19 0.55 -0.51 4.44 4.67 1udkA15 PRO 49 HB2 0.00 -0.07 -0.00 -0.04 2.28 2.17 1udkA15 PRO 49 HB3 0.00 0.03 0.16 -0.04 2.02 2.17 1udkA15 PRO 49 HG2 0.00 -0.02 0.13 -0.04 2.03 2.11 1udkA15 PRO 49 HG3 0.00 0.20 0.13 -0.04 2.03 2.32 1udkA15 PRO 49 HD2 0.00 0.02 0.23 -0.04 3.68 3.90 1udkA15 PRO 49 HD3 0.00 0.18 0.31 -0.04 3.65 4.11 1udkA15 VAL 50 H 0.00 0.43 0.24 -0.55 8.24 8.36 1udkA15 VAL 50 HA 0.00 0.20 0.88 -0.75 4.13 4.46 1udkA15 VAL 50 HB 0.00 -0.03 -0.09 -0.04 2.12 1.97 1udkA15 VAL 50 HG13 0.00 0.00 -0.30 -0.04 0.97 0.63 1udkA15 VAL 50 HG23 0.00 0.04 -0.06 -0.04 0.95 0.89 1udkA15 PRO 51 HA 0.00 0.13 0.23 -0.51 4.44 4.28 1udkA15 PRO 51 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 1udkA15 PRO 51 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 1udkA15 PRO 51 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1udkA15 PRO 51 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1udkA15 PRO 51 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1udkA15 PRO 51 HD3 0.00 0.21 0.15 -0.04 3.65 3.97