============================================================================= 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 4.663 8.741 -4.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udkA17 ASN 1 HA 0.00 -0.24 0.21 -0.75 4.76 3.98 1udkA17 ASN 1 HB2 0.00 0.05 0.13 -0.04 2.88 3.03 1udkA17 ASN 1 HB3 0.01 -0.02 0.12 -0.04 2.79 2.85 1udkA17 ASN 1 HD21 0.01 0.03 0.06 -0.04 7.03 7.08 1udkA17 ASN 1 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 1udkA17 GLU 2 H 0.00 0.10 0.02 -0.55 8.60 8.18 1udkA17 GLU 2 HA 0.00 -0.07 0.35 -0.75 4.29 3.83 1udkA17 GLU 2 HB2 0.00 0.10 -0.46 -0.04 2.09 1.69 1udkA17 GLU 2 HB3 0.00 0.01 -0.13 -0.04 1.99 1.83 1udkA17 GLU 2 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1udkA17 GLU 2 HG3 0.00 -0.07 0.17 -0.04 2.34 2.41 1udkA17 LYS 3 H 0.00 0.09 0.04 -0.55 8.42 8.00 1udkA17 LYS 3 HA 0.00 0.24 0.92 -0.75 4.32 4.73 1udkA17 LYS 3 HB2 0.00 -0.07 -0.04 -0.04 1.87 1.72 1udkA17 LYS 3 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 1udkA17 LYS 3 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1udkA17 LYS 3 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.31 1udkA17 LYS 3 HD2 0.00 -0.00 -0.10 -0.04 1.69 1.55 1udkA17 LYS 3 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 1udkA17 LYS 3 HE2 0.00 -0.14 -0.28 -0.04 2.99 2.53 1udkA17 LYS 3 HE3 0.00 0.10 -0.24 -0.04 2.99 2.82 1udkA17 SER 4 H 0.00 -0.01 0.08 -0.55 8.46 7.99 1udkA17 SER 4 HA 0.00 0.22 0.82 -0.75 4.49 4.77 1udkA17 SER 4 HB2 0.00 0.00 -0.14 -0.04 3.95 3.78 1udkA17 SER 4 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88 1udkA17 GLY 5 H 0.00 0.02 0.07 -0.55 8.43 7.97 1udkA17 GLY 5 HA2 0.00 0.20 0.92 -0.51 4.01 4.62 1udkA17 GLY 5 HA3 0.00 0.23 0.39 -0.51 4.01 4.12 1udkA17 SER 6 H 0.00 0.55 0.28 -0.55 8.46 8.75 1udkA17 SER 6 HA 0.00 0.07 0.63 -0.75 4.49 4.44 1udkA17 SER 6 HB2 0.00 0.15 0.09 -0.04 3.95 4.15 1udkA17 SER 6 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 1udkA17 CYS 7 H 0.00 0.10 0.11 -0.55 8.50 8.17 1udkA17 CYS 7 HA 0.01 0.10 0.41 -0.75 4.58 4.34 1udkA17 CYS 7 HB2 0.00 -0.03 0.05 -0.04 2.97 2.95 1udkA17 CYS 7 HB3 0.00 0.04 0.07 -0.04 2.97 3.03 1udkA17 PRO 8 HA 0.00 0.08 0.39 -0.51 4.44 4.41 1udkA17 PRO 8 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 1udkA17 PRO 8 HB3 0.00 0.10 0.11 -0.04 2.02 2.19 1udkA17 PRO 8 HG2 0.00 -0.12 0.13 -0.04 2.03 2.01 1udkA17 PRO 8 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 1udkA17 PRO 8 HD2 0.01 -0.05 0.18 -0.04 3.68 3.78 1udkA17 PRO 8 HD3 0.01 0.43 0.21 -0.04 3.65 4.26 1udkA17 ASP 9 H -0.00 0.09 0.06 -0.55 8.40 8.00 1udkA17 ASP 9 HA -0.00 0.10 0.37 -0.75 4.63 4.35 1udkA17 ASP 9 HB2 -0.00 -0.06 -0.26 -0.04 2.71 2.35 1udkA17 ASP 9 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.79 1udkA17 MET 10 H -0.00 -0.06 0.02 -0.55 8.47 7.87 1udkA17 MET 10 HA -0.01 0.02 0.27 -0.75 4.52 4.05 1udkA17 MET 10 HB2 -0.01 -0.05 -0.35 -0.04 2.15 1.70 1udkA17 MET 10 HB3 -0.02 0.06 0.13 -0.04 2.03 2.16 1udkA17 MET 10 HG2 -0.03 -0.18 0.27 -0.04 2.63 2.65 1udkA17 MET 10 HG3 -0.02 0.03 0.13 -0.04 2.56 2.65 1udkA17 MET 10 HE3 -0.04 -0.04 0.04 -0.04 2.10 2.02 1udkA17 SER 11 H -0.03 0.03 0.15 -0.55 8.46 8.07 1udkA17 SER 11 HA -0.02 -0.03 0.32 -0.75 4.49 4.00 1udkA17 SER 11 HB2 -0.01 0.27 -0.42 -0.04 3.95 3.75 1udkA17 SER 11 HB3 -0.01 -0.08 0.15 -0.04 3.93 3.95 1udkA17 MET 12 H -0.01 0.06 0.12 -0.55 8.47 8.10 1udkA17 MET 12 HA 0.00 0.01 0.31 -0.75 4.52 4.09 1udkA17 MET 12 HB2 0.00 0.01 -0.31 -0.04 2.15 1.81 1udkA17 MET 12 HB3 0.01 0.07 0.25 -0.04 2.03 2.32 1udkA17 MET 12 HG2 0.01 0.02 -0.01 -0.04 2.63 2.60 1udkA17 MET 12 HG3 0.00 -0.03 0.01 -0.04 2.56 2.50 1udkA17 MET 12 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1udkA17 PRO 13 HA 0.03 0.14 0.43 -0.51 4.44 4.53 1udkA17 PRO 13 HB2 0.03 0.03 0.02 -0.04 2.28 2.31 1udkA17 PRO 13 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.99 1udkA17 PRO 13 HG2 0.01 0.05 0.12 -0.04 2.03 2.17 1udkA17 PRO 13 HG3 -0.01 0.01 0.04 -0.04 2.03 2.02 1udkA17 PRO 13 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 1udkA17 PRO 13 HD3 -0.01 -0.04 0.01 -0.04 3.65 3.58 1udkA17 ILE 14 H 0.05 0.16 0.11 -0.55 8.25 8.03 1udkA17 ILE 14 HA 0.03 0.20 0.81 -0.75 4.18 4.46 1udkA17 ILE 14 HB 0.03 -0.00 0.17 -0.04 1.89 2.04 1udkA17 ILE 14 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.30 1udkA17 ILE 14 HG13 0.02 -0.01 -0.83 -0.04 1.21 0.35 1udkA17 ILE 14 HG23 0.02 -0.02 0.04 -0.04 0.93 0.93 1udkA17 ILE 14 HD13 0.02 -0.01 0.00 -0.04 0.88 0.84 1udkA17 PRO 15 HA 0.05 0.09 0.49 -0.51 4.44 4.56 1udkA17 PRO 15 HB2 0.07 0.23 -0.07 -0.04 2.28 2.48 1udkA17 PRO 15 HB3 0.21 -0.06 0.04 -0.04 2.02 2.17 1udkA17 PRO 15 HG2 0.07 0.03 0.02 -0.04 2.03 2.10 1udkA17 PRO 15 HG3 0.13 -0.04 -0.01 -0.04 2.03 2.08 1udkA17 PRO 15 HD2 0.05 0.24 -0.27 -0.04 3.68 3.65 1udkA17 PRO 15 HD3 0.08 -0.06 -0.23 -0.04 3.65 3.40 1udkA17 PRO 16 HA 0.01 0.09 0.46 -0.51 4.44 4.49 1udkA17 PRO 16 HB2 -0.00 -0.01 -0.00 -0.04 2.28 2.22 1udkA17 PRO 16 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1udkA17 PRO 16 HG2 -0.02 -0.04 0.17 -0.04 2.03 2.10 1udkA17 PRO 16 HG3 -0.00 0.05 0.13 -0.04 2.03 2.17 1udkA17 PRO 16 HD2 -0.01 0.08 0.28 -0.04 3.68 3.99 1udkA17 PRO 16 HD3 0.01 0.45 0.42 -0.04 3.65 4.49 1udkA17 LEU 17 H -0.02 0.18 0.04 -0.55 8.37 8.03 1udkA17 LEU 17 HA -0.01 0.12 0.92 -0.75 4.35 4.61 1udkA17 LEU 17 HB2 -0.03 -0.03 0.04 -0.04 1.64 1.59 1udkA17 LEU 17 HB3 -0.05 0.04 0.16 -0.04 1.64 1.75 1udkA17 LEU 17 HG -0.03 -0.00 0.00 -0.04 1.64 1.57 1udkA17 LEU 17 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1udkA17 LEU 17 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1udkA17 GLY 18 H -0.01 0.15 0.02 -0.55 8.43 8.04 1udkA17 GLY 18 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.83 1udkA17 GLY 18 HA3 -0.03 0.10 0.36 -0.51 4.01 3.93 1udkA17 ILE 19 H 0.03 0.15 0.02 -0.55 8.25 7.90 1udkA17 ILE 19 HA 0.10 0.24 0.65 -0.75 4.18 4.42 1udkA17 ILE 19 HB 0.05 -0.01 0.09 -0.04 1.89 1.98 1udkA17 ILE 19 HG12 0.03 -0.10 -0.04 -0.04 1.49 1.34 1udkA17 ILE 19 HG13 0.03 0.02 -0.01 -0.04 1.21 1.20 1udkA17 ILE 19 HG23 0.06 0.00 0.08 -0.04 0.93 1.03 1udkA17 ILE 19 HD13 0.04 0.03 -0.19 -0.04 0.88 0.71 1udkA17 CYS 20 H 0.05 0.14 -0.64 -0.55 8.50 7.50 1udkA17 CYS 20 HA 0.42 -0.01 0.29 -0.75 4.58 4.53 1udkA17 CYS 20 HB2 0.09 0.15 -0.33 -0.04 2.97 2.84 1udkA17 CYS 20 HB3 0.07 -0.02 0.06 -0.04 2.97 3.03 1udkA17 LYS 21 H -0.27 0.25 -0.05 -0.55 8.42 7.79 1udkA17 LYS 21 HA -0.11 0.11 0.80 -0.75 4.32 4.37 1udkA17 LYS 21 HB2 -0.17 0.11 0.09 -0.04 1.87 1.86 1udkA17 LYS 21 HB3 -0.13 0.10 0.02 -0.04 1.79 1.74 1udkA17 LYS 21 HG2 -0.03 0.14 -0.62 -0.04 1.46 0.91 1udkA17 LYS 21 HG3 -0.05 -0.07 -0.15 -0.04 1.46 1.15 1udkA17 LYS 21 HD2 -0.05 0.04 -0.01 -0.04 1.69 1.63 1udkA17 LYS 21 HD3 -0.03 0.04 0.03 -0.04 1.68 1.68 1udkA17 LYS 21 HE2 -0.02 -0.06 -0.06 -0.04 2.99 2.81 1udkA17 LYS 21 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.89 1udkA17 THR 22 H -0.14 0.11 0.04 -0.55 8.28 7.74 1udkA17 THR 22 HA -0.47 -0.09 0.24 -0.75 4.39 3.32 1udkA17 THR 22 HB 0.07 -0.08 0.12 -0.04 4.32 4.39 1udkA17 THR 22 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.11 1udkA17 LEU 23 H -0.08 0.34 0.22 -0.55 8.37 8.30 1udkA17 LEU 23 HA -0.11 0.23 0.98 -0.75 4.35 4.70 1udkA17 LEU 23 HB2 -0.07 -0.07 0.22 -0.04 1.64 1.68 1udkA17 LEU 23 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.62 1udkA17 LEU 23 HG -0.10 0.13 0.08 -0.04 1.64 1.70 1udkA17 LEU 23 HD13 -0.04 -0.04 0.09 -0.04 0.93 0.89 1udkA17 LEU 23 HD23 -0.03 -0.00 0.04 -0.04 0.89 0.86 1udkA17 CYS 24 H -0.00 0.39 0.26 -0.55 8.50 8.60 1udkA17 CYS 24 HA -0.01 0.27 0.82 -0.75 4.58 4.91 1udkA17 CYS 24 HB2 0.00 0.07 -0.25 -0.04 2.97 2.75 1udkA17 CYS 24 HB3 0.00 -0.01 -0.25 -0.04 2.97 2.67 1udkA17 ASN 25 H 0.00 0.10 0.14 -0.55 8.53 8.23 1udkA17 ASN 25 HA 0.01 0.20 0.82 -0.75 4.76 5.04 1udkA17 ASN 25 HB2 0.00 0.02 0.06 -0.04 2.88 2.92 1udkA17 ASN 25 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.73 1udkA17 ASN 25 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.91 1udkA17 ASN 25 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1udkA17 SER 26 H 0.01 0.06 0.16 -0.55 8.46 8.15 1udkA17 SER 26 HA 0.02 0.21 0.39 -0.75 4.49 4.35 1udkA17 SER 26 HB2 0.01 0.11 -0.39 -0.04 3.95 3.64 1udkA17 SER 26 HB3 0.01 -0.10 -0.00 -0.04 3.93 3.79 1udkA17 ASP 27 H 0.01 0.25 0.11 -0.55 8.40 8.23 1udkA17 ASP 27 HA 0.01 0.04 0.40 -0.75 4.63 4.32 1udkA17 ASP 27 HB2 0.01 0.07 0.03 -0.04 2.71 2.78 1udkA17 ASP 27 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.62 1udkA17 SER 28 H 0.01 0.04 -0.17 -0.55 8.46 7.79 1udkA17 SER 28 HA 0.00 0.18 0.34 -0.75 4.49 4.26 1udkA17 SER 28 HB2 0.00 -0.08 0.02 -0.04 3.95 3.86 1udkA17 SER 28 HB3 0.00 0.04 -0.03 -0.04 3.93 3.91 1udkA17 GLY 29 H 0.01 0.09 -0.73 -0.55 8.43 7.25 1udkA17 GLY 29 HA2 0.00 0.09 0.49 -0.51 4.01 4.09 1udkA17 GLY 29 HA3 0.00 -0.39 0.35 -0.51 4.01 3.47 1udkA17 CYS 30 H 0.01 0.31 -0.05 -0.55 8.50 8.22 1udkA17 CYS 30 HA 0.00 -0.01 0.41 -0.75 4.58 4.22 1udkA17 CYS 30 HB2 0.01 0.17 0.08 -0.04 2.97 3.19 1udkA17 CYS 30 HB3 0.01 -0.00 -0.05 -0.04 2.97 2.89 1udkA17 PRO 31 HA 0.00 0.17 0.37 -0.51 4.44 4.47 1udkA17 PRO 31 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.23 1udkA17 PRO 31 HB3 -0.00 0.02 0.14 -0.04 2.02 2.15 1udkA17 PRO 31 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 1udkA17 PRO 31 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 1udkA17 PRO 31 HD2 0.00 0.02 0.14 -0.04 3.68 3.80 1udkA17 PRO 31 HD3 -0.00 0.14 0.22 -0.04 3.65 3.96 1udkA17 ASN 32 H 0.00 0.11 0.11 -0.55 8.53 8.21 1udkA17 ASN 32 HA 0.00 0.02 0.39 -0.75 4.76 4.42 1udkA17 ASN 32 HB2 0.00 0.00 -0.14 -0.04 2.88 2.70 1udkA17 ASN 32 HB3 0.00 0.05 0.07 -0.04 2.79 2.86 1udkA17 ASN 32 HD21 0.00 0.01 -0.14 -0.04 7.03 6.86 1udkA17 ASN 32 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 1udkA17 VAL 33 H 0.00 0.04 0.32 -0.55 8.24 8.05 1udkA17 VAL 33 HA 0.00 0.16 0.42 -0.75 4.13 3.96 1udkA17 VAL 33 HB 0.00 0.10 -0.16 -0.04 2.12 2.02 1udkA17 VAL 33 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.82 1udkA17 VAL 33 HG23 0.00 -0.02 0.08 -0.04 0.95 0.98 1udkA17 GLN 34 H 0.01 0.49 0.18 -0.55 8.47 8.60 1udkA17 GLN 34 HA 0.01 0.16 0.75 -0.75 4.36 4.53 1udkA17 GLN 34 HB2 0.01 -0.00 0.04 -0.04 2.15 2.16 1udkA17 GLN 34 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 1udkA17 GLN 34 HG2 0.01 0.04 -0.13 -0.04 2.40 2.28 1udkA17 GLN 34 HG3 0.01 -0.12 -0.02 -0.04 2.39 2.21 1udkA17 GLN 34 HE21 0.01 -0.02 -0.44 -0.04 6.97 6.47 1udkA17 GLN 34 HE22 0.01 0.05 -0.18 -0.04 7.69 7.53 1udkA17 LYS 35 H 0.01 0.45 0.24 -0.55 8.42 8.56 1udkA17 LYS 35 HA 0.01 0.13 0.66 -0.75 4.32 4.37 1udkA17 LYS 35 HB2 0.01 0.11 -0.06 -0.04 1.87 1.89 1udkA17 LYS 35 HB3 0.01 -0.04 -0.25 -0.04 1.79 1.47 1udkA17 LYS 35 HG2 0.01 -0.00 -0.22 -0.04 1.46 1.20 1udkA17 LYS 35 HG3 0.01 -0.07 -0.05 -0.04 1.46 1.30 1udkA17 LYS 35 HD2 0.01 0.08 -0.27 -0.04 1.69 1.47 1udkA17 LYS 35 HD3 0.01 0.09 -0.08 -0.04 1.68 1.66 1udkA17 LYS 35 HE2 0.01 0.03 -0.24 -0.04 2.99 2.75 1udkA17 LYS 35 HE3 0.00 -0.15 -0.06 -0.04 2.99 2.75 1udkA17 CYS 36 H 0.02 0.07 -0.08 -0.55 8.50 7.96 1udkA17 CYS 36 HA 0.04 0.43 0.58 -0.75 4.58 4.88 1udkA17 CYS 36 HB2 0.02 -0.13 -0.29 -0.04 2.97 2.53 1udkA17 CYS 36 HB3 0.03 0.03 -0.17 -0.04 2.97 2.82 1udkA17 CYS 37 H 0.04 0.57 0.12 -0.55 8.50 8.68 1udkA17 CYS 37 HA 0.02 0.17 0.84 -0.75 4.58 4.85 1udkA17 CYS 37 HB2 0.01 -0.04 -0.09 -0.04 2.97 2.81 1udkA17 CYS 37 HB3 0.02 0.08 -0.05 -0.04 2.97 2.98 1udkA17 LYS 38 H -0.00 0.14 0.10 -0.55 8.42 8.10 1udkA17 LYS 38 HA -0.05 0.41 0.79 -0.75 4.32 4.73 1udkA17 LYS 38 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 1udkA17 LYS 38 HB3 -0.04 -0.02 0.17 -0.04 1.79 1.86 1udkA17 LYS 38 HG2 -0.08 -0.05 -0.11 -0.04 1.46 1.17 1udkA17 LYS 38 HG3 -0.12 -0.02 -0.14 -0.04 1.46 1.14 1udkA17 LYS 38 HD2 -0.04 0.17 -0.23 -0.04 1.69 1.55 1udkA17 LYS 38 HD3 -0.02 0.01 -0.13 -0.04 1.68 1.50 1udkA17 LYS 38 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1udkA17 LYS 38 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.86 1udkA17 ASN 39 H -0.14 0.26 -0.01 -0.55 8.53 8.10 1udkA17 ASN 39 HA -0.09 0.07 0.58 -0.75 4.76 4.57 1udkA17 ASN 39 HB2 -0.03 0.07 -0.12 -0.04 2.88 2.76 1udkA17 ASN 39 HB3 -0.03 -0.04 -0.16 -0.04 2.79 2.53 1udkA17 ASN 39 HD21 -0.00 -0.15 -0.65 -0.04 7.03 6.19 1udkA17 ASN 39 HD22 0.03 0.09 -0.23 -0.04 7.74 7.59 1udkA17 GLY 40 H -0.25 0.15 -0.05 -0.55 8.43 7.73 1udkA17 GLY 40 HA2 -0.15 0.14 0.32 -0.51 4.01 3.82 1udkA17 GLY 40 HA3 -0.44 0.07 0.48 -0.51 4.01 3.61 1udkA17 CYS 41 H -1.24 0.15 -0.02 -0.55 8.50 6.85 1udkA17 CYS 41 HA -0.12 0.26 0.75 -0.75 4.58 4.71 1udkA17 CYS 41 HB2 0.21 0.07 0.02 -0.04 2.97 3.23 1udkA17 CYS 41 HB3 0.24 -0.05 0.04 -0.04 2.97 3.15 1udkA17 GLY 42 H -0.41 -0.02 -0.56 -0.55 8.43 6.90 1udkA17 GLY 42 HA2 -0.14 0.02 0.21 -0.51 4.01 3.58 1udkA17 GLY 42 HA3 -0.08 0.18 0.51 -0.51 4.01 4.11 1udkA17 PHE 43 H -0.80 -0.14 -0.25 -0.55 8.34 6.59 1udkA17 PHE 43 HA 0.00 0.31 0.77 -0.75 4.62 4.94 1udkA17 PHE 43 HB2 0.00 -0.12 0.03 -0.04 3.15 3.02 1udkA17 PHE 43 HB3 0.00 0.10 -0.22 -0.04 3.06 2.90 1udkA17 PHE 43 HD2 0.00 0.07 -0.59 -0.04 7.28 6.72 1udkA17 PHE 43 HE2 0.00 0.08 -0.23 -0.04 7.38 7.19 1udkA17 PHE 43 HZ 0.00 0.13 -0.10 -0.04 7.32 7.31 1udkA17 MET 44 H 0.26 0.15 0.06 -0.55 8.47 8.40 1udkA17 MET 44 HA 0.14 0.32 0.67 -0.75 4.52 4.89 1udkA17 MET 44 HB2 0.08 0.02 0.01 -0.04 2.15 2.22 1udkA17 MET 44 HB3 0.07 -0.05 -0.13 -0.04 2.03 1.87 1udkA17 MET 44 HG2 0.05 0.08 -0.53 -0.04 2.63 2.19 1udkA17 MET 44 HG3 0.05 -0.03 -0.32 -0.04 2.56 2.22 1udkA17 MET 44 HE3 0.02 -0.03 -0.02 -0.04 2.10 2.03 1udkA17 THR 45 H 0.19 0.58 0.13 -0.55 8.28 8.63 1udkA17 THR 45 HA 0.07 0.06 0.94 -0.75 4.39 4.70 1udkA17 THR 45 HB 0.30 -0.03 -0.09 -0.04 4.32 4.45 1udkA17 THR 45 HG23 0.22 -0.01 -0.08 -0.04 1.22 1.31 1udkA17 CYS 46 H 0.03 0.10 0.13 -0.55 8.50 8.21 1udkA17 CYS 46 HA 0.03 0.31 0.45 -0.75 4.58 4.61 1udkA17 CYS 46 HB2 0.01 -0.01 0.10 -0.04 2.97 3.03 1udkA17 CYS 46 HB3 0.01 0.02 -0.04 -0.04 2.97 2.92 1udkA17 THR 47 H 0.02 0.51 0.34 -0.55 8.28 8.60 1udkA17 THR 47 HA 0.02 0.16 0.78 -0.75 4.39 4.59 1udkA17 THR 47 HB 0.03 0.05 -0.18 -0.04 4.32 4.18 1udkA17 THR 47 HG23 0.02 0.05 -0.11 -0.04 1.22 1.14 1udkA17 THR 48 H 0.01 0.14 0.15 -0.55 8.28 8.03 1udkA17 THR 48 HA 0.01 0.09 0.48 -0.75 4.39 4.21 1udkA17 THR 48 HB 0.01 -0.03 0.13 -0.04 4.32 4.38 1udkA17 THR 48 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 1udkA17 PRO 49 HA 0.01 0.11 0.52 -0.51 4.44 4.56 1udkA17 PRO 49 HB2 0.00 -0.06 -0.01 -0.04 2.28 2.18 1udkA17 PRO 49 HB3 0.01 0.02 0.16 -0.04 2.02 2.16 1udkA17 PRO 49 HG2 0.00 -0.02 0.14 -0.04 2.03 2.12 1udkA17 PRO 49 HG3 0.00 0.24 0.16 -0.04 2.03 2.39 1udkA17 PRO 49 HD2 0.01 0.02 0.24 -0.04 3.68 3.90 1udkA17 PRO 49 HD3 0.01 0.17 0.31 -0.04 3.65 4.10 1udkA17 VAL 50 H 0.00 0.47 0.28 -0.55 8.24 8.45 1udkA17 VAL 50 HA 0.00 0.19 0.89 -0.75 4.13 4.46 1udkA17 VAL 50 HB 0.00 -0.05 -0.01 -0.04 2.12 2.02 1udkA17 VAL 50 HG13 0.00 0.05 -0.28 -0.04 0.97 0.70 1udkA17 VAL 50 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 1udkA17 PRO 51 HA 0.00 0.08 0.14 -0.51 4.44 4.15 1udkA17 PRO 51 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1udkA17 PRO 51 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1udkA17 PRO 51 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1udkA17 PRO 51 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 1udkA17 PRO 51 HD2 0.00 0.11 0.15 -0.04 3.68 3.90 1udkA17 PRO 51 HD3 0.00 0.22 0.21 -0.04 3.65 4.04