============================================================================= 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 6.202 10.998 -8.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udkA18 ASN 1 HA 0.00 -0.07 0.21 -0.75 4.76 4.14 1udkA18 ASN 1 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 1udkA18 ASN 1 HB3 0.00 0.09 0.16 -0.04 2.79 3.00 1udkA18 ASN 1 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 1udkA18 ASN 1 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 1udkA18 GLU 2 H 0.00 -0.02 0.07 -0.55 8.60 8.10 1udkA18 GLU 2 HA 0.00 -0.06 0.37 -0.75 4.29 3.85 1udkA18 GLU 2 HB2 0.00 0.22 -0.12 -0.04 2.09 2.15 1udkA18 GLU 2 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 1udkA18 GLU 2 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1udkA18 GLU 2 HG3 0.00 -0.04 -0.13 -0.04 2.34 2.12 1udkA18 LYS 3 H 0.00 -0.01 0.01 -0.55 8.42 7.86 1udkA18 LYS 3 HA 0.00 0.28 0.79 -0.75 4.32 4.63 1udkA18 LYS 3 HB2 0.00 -0.09 -0.10 -0.04 1.87 1.65 1udkA18 LYS 3 HB3 0.00 -0.11 0.03 -0.04 1.79 1.67 1udkA18 LYS 3 HG2 0.00 0.01 -0.07 -0.04 1.46 1.36 1udkA18 LYS 3 HG3 0.00 0.03 -0.18 -0.04 1.46 1.27 1udkA18 LYS 3 HD2 0.00 -0.09 -0.15 -0.04 1.69 1.42 1udkA18 LYS 3 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 1udkA18 LYS 3 HE2 0.00 -0.07 -0.23 -0.04 2.99 2.66 1udkA18 LYS 3 HE3 0.00 0.05 -0.19 -0.04 2.99 2.81 1udkA18 SER 4 H 0.00 -0.06 0.07 -0.55 8.46 7.93 1udkA18 SER 4 HA 0.00 0.23 0.82 -0.75 4.49 4.79 1udkA18 SER 4 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 1udkA18 SER 4 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 1udkA18 GLY 5 H 0.00 0.00 0.07 -0.55 8.43 7.96 1udkA18 GLY 5 HA2 0.00 0.23 0.88 -0.51 4.01 4.61 1udkA18 GLY 5 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1udkA18 SER 6 H 0.00 0.47 0.30 -0.55 8.46 8.69 1udkA18 SER 6 HA 0.00 0.07 0.67 -0.75 4.49 4.49 1udkA18 SER 6 HB2 0.00 0.10 0.13 -0.04 3.95 4.14 1udkA18 SER 6 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 1udkA18 CYS 7 H 0.00 0.14 0.17 -0.55 8.50 8.26 1udkA18 CYS 7 HA 0.00 0.14 0.73 -0.75 4.58 4.70 1udkA18 CYS 7 HB2 0.00 -0.07 0.02 -0.04 2.97 2.88 1udkA18 CYS 7 HB3 0.00 0.01 0.14 -0.04 2.97 3.08 1udkA18 PRO 8 HA 0.00 0.06 0.33 -0.51 4.44 4.32 1udkA18 PRO 8 HB2 -0.00 0.00 -0.03 -0.04 2.28 2.21 1udkA18 PRO 8 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1udkA18 PRO 8 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 1udkA18 PRO 8 HG3 0.00 0.14 0.08 -0.04 2.03 2.21 1udkA18 PRO 8 HD2 0.00 0.02 0.17 -0.04 3.68 3.82 1udkA18 PRO 8 HD3 0.00 0.24 0.32 -0.04 3.65 4.17 1udkA18 ASP 9 H -0.00 0.11 0.02 -0.55 8.40 7.98 1udkA18 ASP 9 HA -0.00 0.22 0.77 -0.75 4.63 4.86 1udkA18 ASP 9 HB2 -0.00 -0.00 0.16 -0.04 2.71 2.83 1udkA18 ASP 9 HB3 -0.00 0.09 -0.08 -0.04 2.70 2.67 1udkA18 MET 10 H -0.00 0.22 -0.03 -0.55 8.47 8.11 1udkA18 MET 10 HA -0.00 0.17 0.64 -0.75 4.52 4.57 1udkA18 MET 10 HB2 -0.00 -0.07 -0.08 -0.04 2.15 1.95 1udkA18 MET 10 HB3 -0.00 -0.08 0.11 -0.04 2.03 2.02 1udkA18 MET 10 HG2 -0.00 -0.03 0.08 -0.04 2.63 2.64 1udkA18 MET 10 HG3 -0.00 0.29 -0.05 -0.04 2.56 2.76 1udkA18 MET 10 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1udkA18 SER 11 H -0.00 0.05 0.07 -0.55 8.46 8.04 1udkA18 SER 11 HA -0.01 -0.06 0.40 -0.75 4.49 4.08 1udkA18 SER 11 HB2 -0.01 0.06 -0.43 -0.04 3.95 3.53 1udkA18 SER 11 HB3 -0.01 0.13 -0.04 -0.04 3.93 3.98 1udkA18 MET 12 H -0.01 0.04 0.12 -0.55 8.47 8.07 1udkA18 MET 12 HA -0.01 0.15 0.60 -0.75 4.52 4.51 1udkA18 MET 12 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1udkA18 MET 12 HB3 -0.01 0.08 0.08 -0.04 2.03 2.14 1udkA18 MET 12 HG2 -0.01 0.03 0.00 -0.04 2.63 2.61 1udkA18 MET 12 HG3 -0.01 -0.12 -0.07 -0.04 2.56 2.33 1udkA18 MET 12 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1udkA18 PRO 13 HA -0.02 0.06 0.34 -0.51 4.44 4.30 1udkA18 PRO 13 HB2 -0.02 -0.01 -0.06 -0.04 2.28 2.16 1udkA18 PRO 13 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 1udkA18 PRO 13 HG2 -0.01 0.01 0.06 -0.04 2.03 2.04 1udkA18 PRO 13 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 1udkA18 PRO 13 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1udkA18 PRO 13 HD3 -0.01 0.16 0.21 -0.04 3.65 3.97 1udkA18 ILE 14 H -0.03 0.17 0.14 -0.55 8.25 7.98 1udkA18 ILE 14 HA -0.02 0.21 0.91 -0.75 4.18 4.53 1udkA18 ILE 14 HB -0.02 0.05 -0.10 -0.04 1.89 1.78 1udkA18 ILE 14 HG12 -0.02 0.08 -0.25 -0.04 1.49 1.26 1udkA18 ILE 14 HG13 -0.02 -0.00 0.05 -0.04 1.21 1.20 1udkA18 ILE 14 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.81 1udkA18 ILE 14 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1udkA18 PRO 15 HA -0.03 0.06 0.34 -0.51 4.44 4.30 1udkA18 PRO 15 HB2 -0.02 0.01 0.20 -0.04 2.28 2.43 1udkA18 PRO 15 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1udkA18 PRO 15 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 1udkA18 PRO 15 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1udkA18 PRO 15 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 1udkA18 PRO 15 HD3 -0.02 0.19 0.14 -0.04 3.65 3.93 1udkA18 PRO 16 HA -0.07 0.17 0.43 -0.51 4.44 4.46 1udkA18 PRO 16 HB2 -0.16 -0.09 0.25 -0.04 2.28 2.24 1udkA18 PRO 16 HB3 -0.13 0.09 0.19 -0.04 2.02 2.13 1udkA18 PRO 16 HG2 -0.08 -0.03 0.05 -0.04 2.03 1.93 1udkA18 PRO 16 HG3 -0.10 0.04 0.12 -0.04 2.03 2.05 1udkA18 PRO 16 HD2 -0.04 0.01 0.11 -0.04 3.68 3.72 1udkA18 PRO 16 HD3 -0.05 0.27 0.20 -0.04 3.65 4.02 1udkA18 LEU 17 H -0.03 0.42 -0.65 -0.55 8.37 7.56 1udkA18 LEU 17 HA -0.01 0.02 0.48 -0.75 4.35 4.09 1udkA18 LEU 17 HB2 -0.01 -0.05 0.03 -0.04 1.64 1.56 1udkA18 LEU 17 HB3 -0.01 0.07 0.17 -0.04 1.64 1.83 1udkA18 LEU 17 HG -0.00 0.04 -0.08 -0.04 1.64 1.56 1udkA18 LEU 17 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1udkA18 LEU 17 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1udkA18 GLY 18 H -0.01 0.36 0.18 -0.55 8.43 8.41 1udkA18 GLY 18 HA2 0.04 -0.06 0.40 -0.51 4.01 3.87 1udkA18 GLY 18 HA3 0.02 0.07 0.47 -0.51 4.01 4.06 1udkA18 ILE 19 H 0.06 0.09 0.01 -0.55 8.25 7.86 1udkA18 ILE 19 HA 0.02 0.24 0.74 -0.75 4.18 4.43 1udkA18 ILE 19 HB 0.02 -0.12 0.07 -0.04 1.89 1.81 1udkA18 ILE 19 HG12 -0.02 0.17 -0.38 -0.04 1.49 1.22 1udkA18 ILE 19 HG13 -0.03 -0.15 -0.68 -0.04 1.21 0.31 1udkA18 ILE 19 HG23 0.01 0.04 0.05 -0.04 0.93 0.98 1udkA18 ILE 19 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 1udkA18 CYS 20 H 0.07 0.04 0.07 -0.55 8.50 8.13 1udkA18 CYS 20 HA 0.06 0.24 0.68 -0.75 4.58 4.81 1udkA18 CYS 20 HB2 0.05 0.05 0.14 -0.04 2.97 3.17 1udkA18 CYS 20 HB3 0.05 0.05 0.08 -0.04 2.97 3.10 1udkA18 LYS 21 H 0.05 0.23 0.06 -0.55 8.42 8.21 1udkA18 LYS 21 HA -0.01 0.16 0.91 -0.75 4.32 4.62 1udkA18 LYS 21 HB2 -0.00 -0.01 0.00 -0.04 1.87 1.82 1udkA18 LYS 21 HB3 -0.03 0.05 0.23 -0.04 1.79 2.00 1udkA18 LYS 21 HG2 -0.09 0.04 0.02 -0.04 1.46 1.39 1udkA18 LYS 21 HG3 -0.06 -0.00 0.01 -0.04 1.46 1.37 1udkA18 LYS 21 HD2 -0.11 0.01 -0.02 -0.04 1.69 1.53 1udkA18 LYS 21 HD3 -0.25 -0.02 -0.16 -0.04 1.68 1.21 1udkA18 LYS 21 HE2 -0.29 -0.01 -0.03 -0.04 2.99 2.62 1udkA18 LYS 21 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.82 1udkA18 THR 22 H 0.24 0.02 -0.13 -0.55 8.28 7.87 1udkA18 THR 22 HA 0.15 -0.21 0.25 -0.75 4.39 3.82 1udkA18 THR 22 HB -0.10 -0.06 0.01 -0.04 4.32 4.13 1udkA18 THR 22 HG23 -0.10 0.04 -0.30 -0.04 1.22 0.81 1udkA18 LEU 23 H 0.03 0.26 0.16 -0.55 8.37 8.27 1udkA18 LEU 23 HA 0.01 0.12 0.49 -0.75 4.35 4.21 1udkA18 LEU 23 HB2 0.03 -0.14 -0.41 -0.04 1.64 1.07 1udkA18 LEU 23 HB3 0.02 -0.02 0.00 -0.04 1.64 1.60 1udkA18 LEU 23 HG 0.01 0.02 0.14 -0.04 1.64 1.76 1udkA18 LEU 23 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1udkA18 LEU 23 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1udkA18 CYS 24 H 0.02 0.34 0.29 -0.55 8.50 8.60 1udkA18 CYS 24 HA 0.01 0.24 0.83 -0.75 4.58 4.90 1udkA18 CYS 24 HB2 0.01 -0.08 -0.05 -0.04 2.97 2.81 1udkA18 CYS 24 HB3 0.01 0.04 -0.17 -0.04 2.97 2.81 1udkA18 ASN 25 H 0.01 0.11 0.18 -0.55 8.53 8.28 1udkA18 ASN 25 HA 0.01 0.22 0.88 -0.75 4.76 5.12 1udkA18 ASN 25 HB2 0.00 0.01 0.07 -0.04 2.88 2.92 1udkA18 ASN 25 HB3 0.00 0.01 0.03 -0.04 2.79 2.79 1udkA18 ASN 25 HD21 0.00 -0.01 0.06 -0.04 7.03 7.05 1udkA18 ASN 25 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 1udkA18 SER 26 H 0.01 0.06 0.15 -0.55 8.46 8.14 1udkA18 SER 26 HA 0.01 0.18 0.36 -0.75 4.49 4.28 1udkA18 SER 26 HB2 0.01 0.33 0.20 -0.04 3.95 4.45 1udkA18 SER 26 HB3 0.01 -0.04 -0.16 -0.04 3.93 3.70 1udkA18 ASP 27 H 0.01 0.23 0.18 -0.55 8.40 8.27 1udkA18 ASP 27 HA 0.01 -0.03 0.42 -0.75 4.63 4.27 1udkA18 ASP 27 HB2 0.00 -0.05 0.19 -0.04 2.71 2.82 1udkA18 ASP 27 HB3 0.00 0.19 -0.06 -0.04 2.70 2.79 1udkA18 SER 28 H 0.00 0.25 -0.21 -0.55 8.46 7.95 1udkA18 SER 28 HA 0.00 0.13 0.30 -0.75 4.49 4.17 1udkA18 SER 28 HB2 0.00 -0.00 -0.00 -0.04 3.95 3.91 1udkA18 SER 28 HB3 0.00 0.10 -0.01 -0.04 3.93 3.98 1udkA18 GLY 29 H 0.00 0.06 -0.72 -0.55 8.43 7.23 1udkA18 GLY 29 HA2 0.00 0.08 0.45 -0.51 4.01 4.03 1udkA18 GLY 29 HA3 0.00 -0.34 0.34 -0.51 4.01 3.50 1udkA18 CYS 30 H 0.01 0.27 -0.09 -0.55 8.50 8.14 1udkA18 CYS 30 HA 0.01 -0.03 0.45 -0.75 4.58 4.25 1udkA18 CYS 30 HB2 0.01 0.10 0.02 -0.04 2.97 3.06 1udkA18 CYS 30 HB3 0.01 0.02 -0.07 -0.04 2.97 2.89 1udkA18 PRO 31 HA 0.00 0.22 0.48 -0.51 4.44 4.63 1udkA18 PRO 31 HB2 0.00 -0.09 0.14 -0.04 2.28 2.28 1udkA18 PRO 31 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 1udkA18 PRO 31 HG2 0.00 -0.03 -0.02 -0.04 2.03 1.94 1udkA18 PRO 31 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1udkA18 PRO 31 HD2 0.01 0.01 0.15 -0.04 3.68 3.81 1udkA18 PRO 31 HD3 0.01 0.18 0.21 -0.04 3.65 4.01 1udkA18 ASN 32 H 0.00 0.12 0.11 -0.55 8.53 8.22 1udkA18 ASN 32 HA 0.00 0.02 0.38 -0.75 4.76 4.42 1udkA18 ASN 32 HB2 0.00 0.05 -0.09 -0.04 2.88 2.80 1udkA18 ASN 32 HB3 0.00 0.03 0.12 -0.04 2.79 2.90 1udkA18 ASN 32 HD21 0.00 -0.02 -0.21 -0.04 7.03 6.76 1udkA18 ASN 32 HD22 0.00 0.02 -0.02 -0.04 7.74 7.71 1udkA18 VAL 33 H 0.00 0.04 0.33 -0.55 8.24 8.06 1udkA18 VAL 33 HA 0.00 0.18 0.58 -0.75 4.13 4.14 1udkA18 VAL 33 HB 0.00 -0.04 0.18 -0.04 2.12 2.22 1udkA18 VAL 33 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 1udkA18 VAL 33 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.81 1udkA18 GLN 34 H 0.00 0.38 0.23 -0.55 8.47 8.54 1udkA18 GLN 34 HA 0.00 0.15 0.80 -0.75 4.36 4.56 1udkA18 GLN 34 HB2 0.01 0.03 0.14 -0.04 2.15 2.28 1udkA18 GLN 34 HB3 0.01 -0.04 0.11 -0.04 2.02 2.05 1udkA18 GLN 34 HG2 0.00 0.06 -0.02 -0.04 2.40 2.40 1udkA18 GLN 34 HG3 0.00 -0.12 0.02 -0.04 2.39 2.25 1udkA18 GLN 34 HE21 0.00 -0.00 -0.13 -0.04 6.97 6.80 1udkA18 GLN 34 HE22 0.00 -0.02 -0.16 -0.04 7.69 7.47 1udkA18 LYS 35 H 0.00 0.31 0.09 -0.55 8.42 8.28 1udkA18 LYS 35 HA 0.01 0.20 0.61 -0.75 4.32 4.37 1udkA18 LYS 35 HB2 0.00 0.08 -0.14 -0.04 1.87 1.77 1udkA18 LYS 35 HB3 0.01 -0.05 -0.16 -0.04 1.79 1.55 1udkA18 LYS 35 HG2 0.00 0.06 -0.24 -0.04 1.46 1.24 1udkA18 LYS 35 HG3 0.00 -0.09 -0.05 -0.04 1.46 1.28 1udkA18 LYS 35 HD2 0.00 0.15 -0.38 -0.04 1.69 1.43 1udkA18 LYS 35 HD3 0.00 0.07 -0.10 -0.04 1.68 1.62 1udkA18 LYS 35 HE2 0.00 -0.01 -0.20 -0.04 2.99 2.74 1udkA18 LYS 35 HE3 0.00 -0.10 -0.07 -0.04 2.99 2.78 1udkA18 CYS 36 H 0.01 0.08 -0.05 -0.55 8.50 7.99 1udkA18 CYS 36 HA 0.01 0.38 0.86 -0.75 4.58 5.08 1udkA18 CYS 36 HB2 0.01 0.20 -0.46 -0.04 2.97 2.68 1udkA18 CYS 36 HB3 0.01 -0.16 -0.11 -0.04 2.97 2.67 1udkA18 CYS 37 H 0.01 0.44 0.02 -0.55 8.50 8.43 1udkA18 CYS 37 HA 0.01 0.25 0.80 -0.75 4.58 4.89 1udkA18 CYS 37 HB2 0.01 -0.03 -0.22 -0.04 2.97 2.69 1udkA18 CYS 37 HB3 0.00 -0.06 -0.08 -0.04 2.97 2.80 1udkA18 LYS 38 H 0.00 0.23 0.03 -0.55 8.42 8.14 1udkA18 LYS 38 HA 0.01 0.03 0.49 -0.75 4.32 4.09 1udkA18 LYS 38 HB2 0.00 0.06 0.07 -0.04 1.87 1.96 1udkA18 LYS 38 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 1udkA18 LYS 38 HG2 -0.04 -0.10 0.12 -0.04 1.46 1.40 1udkA18 LYS 38 HG3 -0.03 0.13 -0.12 -0.04 1.46 1.40 1udkA18 LYS 38 HD2 -0.03 0.04 0.12 -0.04 1.69 1.78 1udkA18 LYS 38 HD3 -0.02 -0.06 0.07 -0.04 1.68 1.63 1udkA18 LYS 38 HE2 -0.07 -0.07 0.11 -0.04 2.99 2.92 1udkA18 LYS 38 HE3 -0.10 0.09 0.15 -0.04 2.99 3.09 1udkA18 ASN 39 H 0.00 0.13 -0.88 -0.55 8.53 7.24 1udkA18 ASN 39 HA -0.01 0.26 0.78 -0.75 4.76 5.04 1udkA18 ASN 39 HB2 -0.00 -0.09 -0.05 -0.04 2.88 2.70 1udkA18 ASN 39 HB3 -0.00 0.01 0.11 -0.04 2.79 2.86 1udkA18 ASN 39 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.86 1udkA18 ASN 39 HD22 -0.01 0.12 -0.09 -0.04 7.74 7.72 1udkA18 GLY 40 H -0.01 0.13 -0.34 -0.55 8.43 7.67 1udkA18 GLY 40 HA2 0.00 0.13 0.37 -0.51 4.01 4.00 1udkA18 GLY 40 HA3 0.01 0.10 0.25 -0.51 4.01 3.85 1udkA18 CYS 41 H 0.00 -0.02 -0.12 -0.55 8.50 7.81 1udkA18 CYS 41 HA 0.00 0.32 0.90 -0.75 4.58 5.05 1udkA18 CYS 41 HB2 0.04 0.14 -0.12 -0.04 2.97 2.99 1udkA18 CYS 41 HB3 0.07 -0.24 0.06 -0.04 2.97 2.82 1udkA18 GLY 42 H -0.00 -0.11 0.04 -0.55 8.43 7.82 1udkA18 GLY 42 HA2 -0.16 0.21 0.45 -0.51 4.01 3.99 1udkA18 GLY 42 HA3 -0.34 0.10 0.33 -0.51 4.01 3.59 1udkA18 PHE 43 H 0.07 -0.10 0.10 -0.55 8.34 7.86 1udkA18 PHE 43 HA 0.00 0.28 0.82 -0.75 4.62 4.97 1udkA18 PHE 43 HB2 0.00 -0.23 0.21 -0.04 3.15 3.09 1udkA18 PHE 43 HB3 0.00 0.12 0.06 -0.04 3.06 3.20 1udkA18 PHE 43 HD2 0.00 -0.11 0.02 -0.04 7.28 7.15 1udkA18 PHE 43 HE2 0.00 0.16 0.02 -0.04 7.38 7.52 1udkA18 PHE 43 HZ 0.00 0.03 0.01 -0.04 7.32 7.33 1udkA18 MET 44 H 0.22 -0.02 0.04 -0.55 8.47 8.16 1udkA18 MET 44 HA 0.06 0.26 0.51 -0.75 4.52 4.59 1udkA18 MET 44 HB2 0.08 -0.10 -0.04 -0.04 2.15 2.05 1udkA18 MET 44 HB3 0.04 0.20 0.07 -0.04 2.03 2.31 1udkA18 MET 44 HG2 0.03 0.02 -0.15 -0.04 2.63 2.50 1udkA18 MET 44 HG3 0.04 0.02 -0.10 -0.04 2.56 2.48 1udkA18 MET 44 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 1udkA18 THR 45 H 0.04 0.34 0.06 -0.55 8.28 8.17 1udkA18 THR 45 HA 0.04 0.10 0.84 -0.75 4.39 4.62 1udkA18 THR 45 HB 0.02 0.23 -0.01 -0.04 4.32 4.52 1udkA18 THR 45 HG23 0.04 0.01 -0.15 -0.04 1.22 1.09 1udkA18 CYS 46 H 0.02 0.09 0.11 -0.55 8.50 8.16 1udkA18 CYS 46 HA 0.01 0.46 0.85 -0.75 4.58 5.14 1udkA18 CYS 46 HB2 0.01 -0.06 0.09 -0.04 2.97 2.97 1udkA18 CYS 46 HB3 0.01 0.06 0.02 -0.04 2.97 3.02 1udkA18 THR 47 H 0.01 0.51 0.23 -0.55 8.28 8.48 1udkA18 THR 47 HA 0.00 0.22 0.77 -0.75 4.39 4.64 1udkA18 THR 47 HB 0.01 0.04 -0.23 -0.04 4.32 4.09 1udkA18 THR 47 HG23 0.00 -0.05 -0.20 -0.04 1.22 0.94 1udkA18 THR 48 H 0.00 0.15 0.16 -0.55 8.28 8.04 1udkA18 THR 48 HA 0.00 0.17 0.70 -0.75 4.39 4.51 1udkA18 THR 48 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 1udkA18 THR 48 HG23 0.00 0.05 -0.04 -0.04 1.22 1.19 1udkA18 PRO 49 HA 0.00 0.08 0.55 -0.51 4.44 4.56 1udkA18 PRO 49 HB2 0.00 -0.05 -0.00 -0.04 2.28 2.19 1udkA18 PRO 49 HB3 0.00 0.07 0.15 -0.04 2.02 2.21 1udkA18 PRO 49 HG2 0.00 -0.04 0.16 -0.04 2.03 2.11 1udkA18 PRO 49 HG3 0.00 0.22 0.17 -0.04 2.03 2.38 1udkA18 PRO 49 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 1udkA18 PRO 49 HD3 0.00 0.22 0.30 -0.04 3.65 4.14 1udkA18 VAL 50 H 0.00 0.46 0.31 -0.55 8.24 8.47 1udkA18 VAL 50 HA 0.00 0.24 0.90 -0.75 4.13 4.52 1udkA18 VAL 50 HB 0.00 0.00 -0.07 -0.04 2.12 2.02 1udkA18 VAL 50 HG13 0.00 -0.01 -0.43 -0.04 0.97 0.49 1udkA18 VAL 50 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1udkA18 PRO 51 HA 0.00 0.11 0.23 -0.51 4.44 4.27 1udkA18 PRO 51 HB2 0.00 0.04 0.06 -0.04 2.28 2.33 1udkA18 PRO 51 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 1udkA18 PRO 51 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1udkA18 PRO 51 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1udkA18 PRO 51 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 1udkA18 PRO 51 HD3 0.00 0.21 0.14 -0.04 3.65 3.96