============================================================================= 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 6.528 9.782 -8.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udkA16 ASN 1 HA 0.00 -0.21 0.23 -0.75 4.76 4.03 1udkA16 ASN 1 HB2 0.00 0.01 0.07 -0.04 2.88 2.92 1udkA16 ASN 1 HB3 0.00 0.05 -0.07 -0.04 2.79 2.73 1udkA16 ASN 1 HD21 0.00 0.03 -0.02 -0.04 7.03 7.01 1udkA16 ASN 1 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 1udkA16 GLU 2 H 0.00 -0.03 0.05 -0.55 8.60 8.08 1udkA16 GLU 2 HA 0.00 -0.05 0.36 -0.75 4.29 3.84 1udkA16 GLU 2 HB2 0.00 -0.10 -0.32 -0.04 2.09 1.64 1udkA16 GLU 2 HB3 0.00 0.14 0.22 -0.04 1.99 2.31 1udkA16 GLU 2 HG2 0.00 0.08 -0.13 -0.04 2.34 2.26 1udkA16 GLU 2 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 1udkA16 LYS 3 H 0.00 -0.02 0.00 -0.55 8.42 7.85 1udkA16 LYS 3 HA 0.00 0.25 0.69 -0.75 4.32 4.51 1udkA16 LYS 3 HB2 0.00 -0.10 -0.02 -0.04 1.87 1.72 1udkA16 LYS 3 HB3 0.00 -0.10 0.06 -0.04 1.79 1.71 1udkA16 LYS 3 HG2 0.00 0.02 -0.08 -0.04 1.46 1.37 1udkA16 LYS 3 HG3 0.00 0.01 -0.13 -0.04 1.46 1.30 1udkA16 LYS 3 HD2 0.00 -0.05 -0.12 -0.04 1.69 1.48 1udkA16 LYS 3 HD3 0.00 0.02 -0.10 -0.04 1.68 1.56 1udkA16 LYS 3 HE2 0.00 -0.16 -0.33 -0.04 2.99 2.45 1udkA16 LYS 3 HE3 0.00 0.05 -0.13 -0.04 2.99 2.87 1udkA16 SER 4 H 0.00 -0.08 0.07 -0.55 8.46 7.91 1udkA16 SER 4 HA 0.00 0.24 0.87 -0.75 4.49 4.84 1udkA16 SER 4 HB2 0.00 -0.01 -0.12 -0.04 3.95 3.79 1udkA16 SER 4 HB3 0.00 -0.04 0.03 -0.04 3.93 3.89 1udkA16 GLY 5 H 0.00 -0.06 0.08 -0.55 8.43 7.91 1udkA16 GLY 5 HA2 0.00 0.32 0.85 -0.51 4.01 4.68 1udkA16 GLY 5 HA3 0.00 -0.00 0.34 -0.51 4.01 3.83 1udkA16 SER 6 H 0.00 0.38 0.32 -0.55 8.46 8.61 1udkA16 SER 6 HA 0.00 0.06 0.67 -0.75 4.49 4.47 1udkA16 SER 6 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 1udkA16 SER 6 HB3 0.00 0.02 0.11 -0.04 3.93 4.03 1udkA16 CYS 7 H 0.00 0.13 0.17 -0.55 8.50 8.25 1udkA16 CYS 7 HA 0.01 0.12 0.64 -0.75 4.58 4.59 1udkA16 CYS 7 HB2 0.01 -0.07 0.07 -0.04 2.97 2.93 1udkA16 CYS 7 HB3 0.01 -0.01 0.15 -0.04 2.97 3.07 1udkA16 PRO 8 HA 0.00 0.04 0.40 -0.51 4.44 4.37 1udkA16 PRO 8 HB2 0.00 -0.04 0.04 -0.04 2.28 2.25 1udkA16 PRO 8 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1udkA16 PRO 8 HG2 0.01 0.05 -0.13 -0.04 2.03 1.91 1udkA16 PRO 8 HG3 0.01 0.12 0.07 -0.04 2.03 2.19 1udkA16 PRO 8 HD2 0.01 0.02 0.14 -0.04 3.68 3.81 1udkA16 PRO 8 HD3 0.01 0.26 0.26 -0.04 3.65 4.14 1udkA16 ASP 9 H 0.00 0.02 0.13 -0.55 8.40 8.01 1udkA16 ASP 9 HA 0.00 0.25 0.91 -0.75 4.63 5.04 1udkA16 ASP 9 HB2 0.00 -0.07 0.14 -0.04 2.71 2.74 1udkA16 ASP 9 HB3 0.00 0.01 -0.02 -0.04 2.70 2.65 1udkA16 MET 10 H 0.00 0.00 0.16 -0.55 8.47 8.09 1udkA16 MET 10 HA 0.00 0.16 0.75 -0.75 4.52 4.67 1udkA16 MET 10 HB2 0.00 -0.04 0.17 -0.04 2.15 2.25 1udkA16 MET 10 HB3 0.00 0.02 -0.00 -0.04 2.03 2.01 1udkA16 MET 10 HG2 0.00 0.07 -0.04 -0.04 2.63 2.62 1udkA16 MET 10 HG3 0.00 -0.03 0.01 -0.04 2.56 2.50 1udkA16 MET 10 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1udkA16 SER 11 H 0.01 0.20 0.03 -0.55 8.46 8.15 1udkA16 SER 11 HA 0.01 -0.06 0.34 -0.75 4.49 4.02 1udkA16 SER 11 HB2 0.01 0.13 0.33 -0.04 3.95 4.37 1udkA16 SER 11 HB3 0.01 -0.00 -0.34 -0.04 3.93 3.55 1udkA16 MET 12 H 0.01 0.12 0.00 -0.55 8.47 8.05 1udkA16 MET 12 HA 0.01 0.17 0.77 -0.75 4.52 4.73 1udkA16 MET 12 HB2 0.01 -0.11 0.10 -0.04 2.15 2.11 1udkA16 MET 12 HB3 0.01 0.07 0.12 -0.04 2.03 2.19 1udkA16 MET 12 HG2 0.01 0.05 0.08 -0.04 2.63 2.73 1udkA16 MET 12 HG3 0.01 0.31 -0.00 -0.04 2.56 2.84 1udkA16 MET 12 HE3 0.00 -0.01 0.02 -0.04 2.10 2.08 1udkA16 PRO 13 HA 0.01 0.03 0.31 -0.51 4.44 4.27 1udkA16 PRO 13 HB2 0.01 0.01 -0.08 -0.04 2.28 2.18 1udkA16 PRO 13 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1udkA16 PRO 13 HG2 0.01 0.04 -0.03 -0.04 2.03 2.02 1udkA16 PRO 13 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 1udkA16 PRO 13 HD2 0.02 0.07 0.03 -0.04 3.68 3.76 1udkA16 PRO 13 HD3 0.01 0.14 -0.17 -0.04 3.65 3.59 1udkA16 ILE 14 H 0.01 0.09 0.01 -0.55 8.25 7.80 1udkA16 ILE 14 HA 0.01 0.24 0.79 -0.75 4.18 4.47 1udkA16 ILE 14 HB 0.00 -0.05 0.17 -0.04 1.89 1.97 1udkA16 ILE 14 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.39 1udkA16 ILE 14 HG13 0.01 0.33 -0.52 -0.04 1.21 0.98 1udkA16 ILE 14 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 1udkA16 ILE 14 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 1udkA16 PRO 15 HA 0.00 0.13 0.45 -0.51 4.44 4.51 1udkA16 PRO 15 HB2 0.01 -0.12 -0.03 -0.04 2.28 2.11 1udkA16 PRO 15 HB3 0.01 0.06 0.02 -0.04 2.02 2.06 1udkA16 PRO 15 HG2 0.02 0.03 -0.02 -0.04 2.03 2.02 1udkA16 PRO 15 HG3 0.02 -0.00 -0.07 -0.04 2.03 1.94 1udkA16 PRO 15 HD2 0.02 0.23 -0.08 -0.04 3.68 3.80 1udkA16 PRO 15 HD3 0.01 0.03 -0.29 -0.04 3.65 3.37 1udkA16 PRO 16 HA 0.01 0.15 0.41 -0.51 4.44 4.50 1udkA16 PRO 16 HB2 0.00 0.01 0.23 -0.04 2.28 2.49 1udkA16 PRO 16 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 1udkA16 PRO 16 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 1udkA16 PRO 16 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1udkA16 PRO 16 HD2 0.00 0.02 0.14 -0.04 3.68 3.80 1udkA16 PRO 16 HD3 0.00 0.37 0.36 -0.04 3.65 4.35 1udkA16 LEU 17 H 0.01 0.26 -0.74 -0.55 8.37 7.35 1udkA16 LEU 17 HA 0.00 0.23 0.93 -0.75 4.35 4.76 1udkA16 LEU 17 HB2 -0.00 -0.01 -0.12 -0.04 1.64 1.47 1udkA16 LEU 17 HB3 0.01 -0.14 0.03 -0.04 1.64 1.50 1udkA16 LEU 17 HG 0.00 0.02 -0.11 -0.04 1.64 1.51 1udkA16 LEU 17 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1udkA16 LEU 17 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1udkA16 GLY 18 H 0.02 0.03 -0.03 -0.55 8.43 7.90 1udkA16 GLY 18 HA2 0.02 0.26 0.78 -0.51 4.01 4.55 1udkA16 GLY 18 HA3 0.03 -0.06 0.40 -0.51 4.01 3.86 1udkA16 ILE 19 H 0.04 0.14 0.20 -0.55 8.25 8.09 1udkA16 ILE 19 HA 0.03 0.28 0.92 -0.75 4.18 4.66 1udkA16 ILE 19 HB 0.03 -0.01 0.05 -0.04 1.89 1.92 1udkA16 ILE 19 HG12 0.01 0.05 -0.04 -0.04 1.49 1.47 1udkA16 ILE 19 HG13 0.02 -0.07 -0.57 -0.04 1.21 0.55 1udkA16 ILE 19 HG23 0.01 0.00 0.13 -0.04 0.93 1.03 1udkA16 ILE 19 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1udkA16 CYS 20 H 0.07 0.07 0.12 -0.55 8.50 8.22 1udkA16 CYS 20 HA 0.14 0.04 0.35 -0.75 4.58 4.36 1udkA16 CYS 20 HB2 0.11 0.10 -0.44 -0.04 2.97 2.70 1udkA16 CYS 20 HB3 0.46 0.01 -0.12 -0.04 2.97 3.27 1udkA16 LYS 21 H 0.14 0.18 0.06 -0.55 8.42 8.24 1udkA16 LYS 21 HA -0.27 0.05 0.60 -0.75 4.32 3.94 1udkA16 LYS 21 HB2 -0.03 -0.12 -0.16 -0.04 1.87 1.51 1udkA16 LYS 21 HB3 -0.11 0.18 0.01 -0.04 1.79 1.82 1udkA16 LYS 21 HG2 -0.01 0.18 0.12 -0.04 1.46 1.71 1udkA16 LYS 21 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.34 1udkA16 LYS 21 HD2 -0.15 0.09 0.06 -0.04 1.69 1.65 1udkA16 LYS 21 HD3 -0.09 -0.02 0.14 -0.04 1.68 1.66 1udkA16 LYS 21 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.93 1udkA16 LYS 21 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1udkA16 THR 22 H -1.06 0.09 0.10 -0.55 8.28 6.86 1udkA16 THR 22 HA -0.44 -0.01 0.46 -0.75 4.39 3.64 1udkA16 THR 22 HB -1.11 -0.06 0.15 -0.04 4.32 3.26 1udkA16 THR 22 HG23 -0.31 0.01 -0.02 -0.04 1.22 0.85 1udkA16 LEU 23 H -0.12 0.24 0.25 -0.55 8.37 8.20 1udkA16 LEU 23 HA -0.08 0.05 0.50 -0.75 4.35 4.06 1udkA16 LEU 23 HB2 -0.07 0.02 -0.20 -0.04 1.64 1.35 1udkA16 LEU 23 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.52 1udkA16 LEU 23 HG -0.07 0.18 0.17 -0.04 1.64 1.88 1udkA16 LEU 23 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 1udkA16 LEU 23 HD23 -0.04 -0.02 0.05 -0.04 0.89 0.84 1udkA16 CYS 24 H -0.03 0.41 0.11 -0.55 8.50 8.44 1udkA16 CYS 24 HA -0.02 0.27 0.83 -0.75 4.58 4.91 1udkA16 CYS 24 HB2 -0.00 -0.14 -0.04 -0.04 2.97 2.75 1udkA16 CYS 24 HB3 -0.01 0.08 -0.20 -0.04 2.97 2.80 1udkA16 ASN 25 H -0.00 0.09 0.16 -0.55 8.53 8.23 1udkA16 ASN 25 HA 0.02 0.22 0.89 -0.75 4.76 5.14 1udkA16 ASN 25 HB2 0.00 0.00 0.06 -0.04 2.88 2.91 1udkA16 ASN 25 HB3 0.01 0.02 -0.01 -0.04 2.79 2.76 1udkA16 ASN 25 HD21 0.02 -0.00 0.06 -0.04 7.03 7.07 1udkA16 ASN 25 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 1udkA16 SER 26 H 0.01 0.05 0.17 -0.55 8.46 8.14 1udkA16 SER 26 HA 0.01 0.23 0.36 -0.75 4.49 4.33 1udkA16 SER 26 HB2 0.01 0.00 -0.39 -0.04 3.95 3.53 1udkA16 SER 26 HB3 0.01 -0.13 0.12 -0.04 3.93 3.89 1udkA16 ASP 27 H 0.01 0.26 0.20 -0.55 8.40 8.32 1udkA16 ASP 27 HA 0.00 0.01 0.49 -0.75 4.63 4.38 1udkA16 ASP 27 HB2 0.00 -0.03 0.19 -0.04 2.71 2.83 1udkA16 ASP 27 HB3 0.00 0.15 -0.03 -0.04 2.70 2.78 1udkA16 SER 28 H 0.00 0.06 -0.22 -0.55 8.46 7.75 1udkA16 SER 28 HA 0.00 0.18 0.38 -0.75 4.49 4.29 1udkA16 SER 28 HB2 0.00 -0.07 -0.04 -0.04 3.95 3.80 1udkA16 SER 28 HB3 0.00 0.03 0.00 -0.04 3.93 3.93 1udkA16 GLY 29 H 0.00 0.06 -0.60 -0.55 8.43 7.35 1udkA16 GLY 29 HA2 -0.00 0.12 0.51 -0.51 4.01 4.13 1udkA16 GLY 29 HA3 -0.00 -0.33 0.33 -0.51 4.01 3.50 1udkA16 CYS 30 H 0.00 0.25 -0.12 -0.55 8.50 8.08 1udkA16 CYS 30 HA -0.00 0.00 0.49 -0.75 4.58 4.32 1udkA16 CYS 30 HB2 0.00 0.12 0.11 -0.04 2.97 3.16 1udkA16 CYS 30 HB3 -0.00 0.02 -0.03 -0.04 2.97 2.92 1udkA16 PRO 31 HA -0.00 0.21 0.47 -0.51 4.44 4.61 1udkA16 PRO 31 HB2 -0.00 -0.08 0.13 -0.04 2.28 2.28 1udkA16 PRO 31 HB3 -0.00 0.09 0.09 -0.04 2.02 2.15 1udkA16 PRO 31 HG2 -0.00 -0.03 -0.03 -0.04 2.03 1.93 1udkA16 PRO 31 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1udkA16 PRO 31 HD2 -0.00 0.01 0.15 -0.04 3.68 3.80 1udkA16 PRO 31 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1udkA16 ASN 32 H -0.00 0.13 0.10 -0.55 8.53 8.21 1udkA16 ASN 32 HA -0.00 0.03 0.39 -0.75 4.76 4.42 1udkA16 ASN 32 HB2 -0.00 0.02 -0.12 -0.04 2.88 2.75 1udkA16 ASN 32 HB3 -0.00 0.04 0.07 -0.04 2.79 2.86 1udkA16 ASN 32 HD21 -0.00 -0.02 -0.21 -0.04 7.03 6.75 1udkA16 ASN 32 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69 1udkA16 VAL 33 H -0.00 0.07 0.37 -0.55 8.24 8.13 1udkA16 VAL 33 HA 0.00 0.14 0.41 -0.75 4.13 3.93 1udkA16 VAL 33 HB 0.00 0.10 -0.16 -0.04 2.12 2.02 1udkA16 VAL 33 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1udkA16 VAL 33 HG23 0.00 -0.02 0.10 -0.04 0.95 1.00 1udkA16 GLN 34 H -0.00 0.47 0.22 -0.55 8.47 8.61 1udkA16 GLN 34 HA 0.00 0.19 0.83 -0.75 4.36 4.63 1udkA16 GLN 34 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 1udkA16 GLN 34 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 1udkA16 GLN 34 HG2 0.00 0.05 -0.11 -0.04 2.40 2.30 1udkA16 GLN 34 HG3 -0.00 -0.13 0.01 -0.04 2.39 2.23 1udkA16 GLN 34 HE21 0.00 0.02 -0.43 -0.04 6.97 6.52 1udkA16 GLN 34 HE22 -0.00 0.01 -0.17 -0.04 7.69 7.49 1udkA16 LYS 35 H 0.00 0.41 0.22 -0.55 8.42 8.50 1udkA16 LYS 35 HA 0.00 0.11 0.66 -0.75 4.32 4.35 1udkA16 LYS 35 HB2 0.00 0.09 -0.02 -0.04 1.87 1.91 1udkA16 LYS 35 HB3 0.01 -0.01 -0.19 -0.04 1.79 1.55 1udkA16 LYS 35 HG2 0.00 0.08 -0.19 -0.04 1.46 1.31 1udkA16 LYS 35 HG3 0.00 -0.09 -0.04 -0.04 1.46 1.29 1udkA16 LYS 35 HD2 0.00 0.07 -0.22 -0.04 1.69 1.50 1udkA16 LYS 35 HD3 0.00 0.09 -0.10 -0.04 1.68 1.63 1udkA16 LYS 35 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 1udkA16 LYS 35 HE3 0.00 -0.13 -0.08 -0.04 2.99 2.74 1udkA16 CYS 36 H 0.01 0.05 -0.03 -0.55 8.50 7.98 1udkA16 CYS 36 HA 0.01 0.38 0.73 -0.75 4.58 4.95 1udkA16 CYS 36 HB2 0.01 0.18 -0.36 -0.04 2.97 2.75 1udkA16 CYS 36 HB3 0.01 -0.20 -0.12 -0.04 2.97 2.62 1udkA16 CYS 37 H 0.02 0.54 0.17 -0.55 8.50 8.68 1udkA16 CYS 37 HA 0.02 0.15 0.85 -0.75 4.58 4.85 1udkA16 CYS 37 HB2 0.01 -0.09 -0.17 -0.04 2.97 2.68 1udkA16 CYS 37 HB3 0.02 0.21 -0.02 -0.04 2.97 3.13 1udkA16 LYS 38 H 0.02 0.08 0.09 -0.55 8.42 8.05 1udkA16 LYS 38 HA 0.05 0.32 0.57 -0.75 4.32 4.50 1udkA16 LYS 38 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 1udkA16 LYS 38 HB3 0.03 0.02 0.03 -0.04 1.79 1.83 1udkA16 LYS 38 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 1udkA16 LYS 38 HG3 0.01 0.03 0.03 -0.04 1.46 1.50 1udkA16 LYS 38 HD2 0.00 -0.00 0.01 -0.04 1.69 1.65 1udkA16 LYS 38 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1udkA16 LYS 38 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1udkA16 LYS 38 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1udkA16 ASN 39 H 0.03 -0.02 0.04 -0.55 8.53 8.04 1udkA16 ASN 39 HA 0.02 0.23 0.45 -0.75 4.76 4.71 1udkA16 ASN 39 HB2 0.02 0.00 0.03 -0.04 2.88 2.90 1udkA16 ASN 39 HB3 0.02 0.26 0.03 -0.04 2.79 3.06 1udkA16 ASN 39 HD21 0.04 0.12 -0.13 -0.04 7.03 7.02 1udkA16 ASN 39 HD22 0.06 -0.07 -0.06 -0.04 7.74 7.63 1udkA16 GLY 40 H 0.05 -0.09 0.09 -0.55 8.43 7.93 1udkA16 GLY 40 HA2 0.02 0.35 0.96 -0.51 4.01 4.83 1udkA16 GLY 40 HA3 0.03 0.00 0.44 -0.51 4.01 3.97 1udkA16 CYS 41 H 0.02 0.19 0.21 -0.55 8.50 8.38 1udkA16 CYS 41 HA -0.03 0.13 0.41 -0.75 4.58 4.33 1udkA16 CYS 41 HB2 -0.10 0.05 0.08 -0.04 2.97 2.96 1udkA16 CYS 41 HB3 -0.03 0.13 0.18 -0.04 2.97 3.21 1udkA16 GLY 42 H 0.00 -0.26 -0.36 -0.55 8.43 7.26 1udkA16 GLY 42 HA2 -0.00 -0.02 0.23 -0.51 4.01 3.71 1udkA16 GLY 42 HA3 -0.06 0.28 0.94 -0.51 4.01 4.66 1udkA16 PHE 43 H 0.12 -0.23 0.05 -0.55 8.34 7.73 1udkA16 PHE 43 HA 0.00 0.23 0.55 -0.75 4.62 4.65 1udkA16 PHE 43 HB2 0.00 -0.13 -0.01 -0.04 3.15 2.97 1udkA16 PHE 43 HB3 0.00 0.09 -0.11 -0.04 3.06 3.00 1udkA16 PHE 43 HD2 0.00 -0.04 -0.04 -0.04 7.28 7.16 1udkA16 PHE 43 HE2 0.00 0.08 -0.13 -0.04 7.38 7.29 1udkA16 PHE 43 HZ 0.00 0.06 -0.05 -0.04 7.32 7.29 1udkA16 MET 44 H 0.26 0.06 0.08 -0.55 8.47 8.32 1udkA16 MET 44 HA 0.08 0.31 0.78 -0.75 4.52 4.93 1udkA16 MET 44 HB2 0.06 -0.07 0.24 -0.04 2.15 2.33 1udkA16 MET 44 HB3 0.03 -0.00 -0.17 -0.04 2.03 1.85 1udkA16 MET 44 HG2 0.11 -0.03 -0.39 -0.04 2.63 2.29 1udkA16 MET 44 HG3 0.08 0.00 -0.03 -0.04 2.56 2.58 1udkA16 MET 44 HE3 0.04 -0.01 -0.09 -0.04 2.10 2.00 1udkA16 THR 45 H 0.04 0.78 0.16 -0.55 8.28 8.71 1udkA16 THR 45 HA -0.01 0.01 0.81 -0.75 4.39 4.44 1udkA16 THR 45 HB -0.00 0.01 0.05 -0.04 4.32 4.34 1udkA16 THR 45 HG23 0.00 0.00 -0.31 -0.04 1.22 0.88 1udkA16 CYS 46 H -0.01 0.09 0.11 -0.55 8.50 8.15 1udkA16 CYS 46 HA 0.00 0.35 0.67 -0.75 4.58 4.85 1udkA16 CYS 46 HB2 -0.00 -0.04 0.08 -0.04 2.97 2.97 1udkA16 CYS 46 HB3 -0.00 0.03 -0.03 -0.04 2.97 2.94 1udkA16 THR 47 H 0.00 0.54 0.32 -0.55 8.28 8.59 1udkA16 THR 47 HA 0.00 0.13 0.75 -0.75 4.39 4.52 1udkA16 THR 47 HB 0.01 0.08 -0.22 -0.04 4.32 4.15 1udkA16 THR 47 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 1udkA16 THR 48 H 0.00 0.12 0.15 -0.55 8.28 8.01 1udkA16 THR 48 HA 0.00 0.12 0.59 -0.75 4.39 4.35 1udkA16 THR 48 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 1udkA16 THR 48 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 1udkA16 PRO 49 HA 0.00 0.13 0.58 -0.51 4.44 4.65 1udkA16 PRO 49 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 1udkA16 PRO 49 HB3 0.00 0.02 0.17 -0.04 2.02 2.17 1udkA16 PRO 49 HG2 0.00 -0.04 0.14 -0.04 2.03 2.10 1udkA16 PRO 49 HG3 0.00 0.29 0.20 -0.04 2.03 2.48 1udkA16 PRO 49 HD2 0.00 0.01 0.26 -0.04 3.68 3.91 1udkA16 PRO 49 HD3 0.00 0.21 0.36 -0.04 3.65 4.18 1udkA16 VAL 50 H 0.00 0.45 0.28 -0.55 8.24 8.42 1udkA16 VAL 50 HA 0.00 0.22 0.88 -0.75 4.13 4.48 1udkA16 VAL 50 HB 0.00 0.00 -0.07 -0.04 2.12 2.01 1udkA16 VAL 50 HG13 0.00 0.02 -0.44 -0.04 0.97 0.52 1udkA16 VAL 50 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.82 1udkA16 PRO 51 HA 0.00 0.10 0.15 -0.51 4.44 4.18 1udkA16 PRO 51 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 1udkA16 PRO 51 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1udkA16 PRO 51 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1udkA16 PRO 51 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1udkA16 PRO 51 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 1udkA16 PRO 51 HD3 0.00 0.24 0.21 -0.04 3.65 4.06