============================================================================= 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 6.992 10.295 -8.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udkA6 ASN 1 HA 0.00 -0.18 0.23 -0.75 4.76 4.05 1udkA6 ASN 1 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 1udkA6 ASN 1 HB3 0.00 0.03 -0.02 -0.04 2.79 2.76 1udkA6 ASN 1 HD21 0.01 0.02 0.06 -0.04 7.03 7.07 1udkA6 ASN 1 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 1udkA6 GLU 2 H 0.00 -0.07 0.06 -0.55 8.60 8.04 1udkA6 GLU 2 HA 0.00 0.10 0.23 -0.75 4.29 3.87 1udkA6 GLU 2 HB2 0.00 0.01 -0.44 -0.04 2.09 1.62 1udkA6 GLU 2 HB3 0.00 -0.03 0.19 -0.04 1.99 2.11 1udkA6 GLU 2 HG2 0.00 -0.04 0.11 -0.04 2.34 2.38 1udkA6 GLU 2 HG3 0.00 0.22 0.29 -0.04 2.34 2.80 1udkA6 LYS 3 H 0.00 -0.02 0.04 -0.55 8.42 7.89 1udkA6 LYS 3 HA 0.00 0.26 0.90 -0.75 4.32 4.73 1udkA6 LYS 3 HB2 0.00 -0.11 -0.03 -0.04 1.87 1.69 1udkA6 LYS 3 HB3 0.00 -0.07 0.06 -0.04 1.79 1.74 1udkA6 LYS 3 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 1udkA6 LYS 3 HG3 0.00 0.01 -0.15 -0.04 1.46 1.28 1udkA6 LYS 3 HD2 0.00 -0.07 -0.11 -0.04 1.69 1.48 1udkA6 LYS 3 HD3 0.00 0.05 -0.06 -0.04 1.68 1.63 1udkA6 LYS 3 HE2 0.00 -0.04 -0.23 -0.04 2.99 2.69 1udkA6 LYS 3 HE3 0.00 0.06 -0.21 -0.04 2.99 2.81 1udkA6 SER 4 H 0.00 -0.06 0.08 -0.55 8.46 7.93 1udkA6 SER 4 HA 0.00 0.21 0.79 -0.75 4.49 4.74 1udkA6 SER 4 HB2 0.00 0.02 -0.18 -0.04 3.95 3.75 1udkA6 SER 4 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 1udkA6 GLY 5 H 0.00 -0.03 0.08 -0.55 8.43 7.94 1udkA6 GLY 5 HA2 0.00 0.23 0.81 -0.51 4.01 4.54 1udkA6 GLY 5 HA3 0.00 0.11 0.39 -0.51 4.01 4.00 1udkA6 SER 6 H 0.00 0.37 0.32 -0.55 8.46 8.61 1udkA6 SER 6 HA 0.00 0.09 0.63 -0.75 4.49 4.46 1udkA6 SER 6 HB2 0.00 0.12 0.02 -0.04 3.95 4.04 1udkA6 SER 6 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 1udkA6 CYS 7 H 0.00 0.15 0.14 -0.55 8.50 8.25 1udkA6 CYS 7 HA 0.01 0.12 0.65 -0.75 4.58 4.60 1udkA6 CYS 7 HB2 0.01 -0.04 0.02 -0.04 2.97 2.92 1udkA6 CYS 7 HB3 0.00 -0.02 0.13 -0.04 2.97 3.04 1udkA6 PRO 8 HA 0.00 0.05 0.46 -0.51 4.44 4.44 1udkA6 PRO 8 HB2 0.00 0.12 0.06 -0.04 2.28 2.43 1udkA6 PRO 8 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1udkA6 PRO 8 HG2 0.01 0.03 -0.06 -0.04 2.03 1.96 1udkA6 PRO 8 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 1udkA6 PRO 8 HD2 0.01 0.01 0.14 -0.04 3.68 3.79 1udkA6 PRO 8 HD3 0.00 0.24 0.24 -0.04 3.65 4.10 1udkA6 ASP 9 H 0.00 0.09 0.15 -0.55 8.40 8.10 1udkA6 ASP 9 HA 0.00 0.18 0.84 -0.75 4.63 4.89 1udkA6 ASP 9 HB2 0.00 -0.01 0.14 -0.04 2.71 2.80 1udkA6 ASP 9 HB3 0.00 0.00 0.05 -0.04 2.70 2.71 1udkA6 MET 10 H 0.00 0.07 0.14 -0.55 8.47 8.14 1udkA6 MET 10 HA 0.00 0.12 0.45 -0.75 4.52 4.34 1udkA6 MET 10 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 1udkA6 MET 10 HB3 -0.00 -0.05 0.06 -0.04 2.03 2.00 1udkA6 MET 10 HG2 0.00 0.08 0.02 -0.04 2.63 2.69 1udkA6 MET 10 HG3 -0.00 -0.01 0.07 -0.04 2.56 2.58 1udkA6 MET 10 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 1udkA6 SER 11 H 0.00 0.10 0.07 -0.55 8.46 8.09 1udkA6 SER 11 HA 0.00 0.02 0.33 -0.75 4.49 4.09 1udkA6 SER 11 HB2 0.00 0.04 -0.43 -0.04 3.95 3.52 1udkA6 SER 11 HB3 0.00 -0.03 -0.06 -0.04 3.93 3.80 1udkA6 MET 12 H 0.00 0.14 0.10 -0.55 8.47 8.17 1udkA6 MET 12 HA 0.00 0.24 1.00 -0.75 4.52 5.00 1udkA6 MET 12 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 1udkA6 MET 12 HB3 0.00 0.09 0.02 -0.04 2.03 2.10 1udkA6 MET 12 HG2 0.00 0.06 0.02 -0.04 2.63 2.67 1udkA6 MET 12 HG3 0.00 -0.05 -0.24 -0.04 2.56 2.23 1udkA6 MET 12 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1udkA6 PRO 13 HA 0.00 0.07 0.43 -0.51 4.44 4.43 1udkA6 PRO 13 HB2 0.00 0.04 -0.06 -0.04 2.28 2.22 1udkA6 PRO 13 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 1udkA6 PRO 13 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1udkA6 PRO 13 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1udkA6 PRO 13 HD2 0.00 0.11 0.25 -0.04 3.68 3.99 1udkA6 PRO 13 HD3 0.00 0.15 0.05 -0.04 3.65 3.80 1udkA6 ILE 14 H 0.00 0.19 0.16 -0.55 8.25 8.05 1udkA6 ILE 14 HA 0.01 0.22 0.89 -0.75 4.18 4.54 1udkA6 ILE 14 HB 0.01 -0.03 -0.03 -0.04 1.89 1.79 1udkA6 ILE 14 HG12 0.01 0.00 -0.13 -0.04 1.49 1.33 1udkA6 ILE 14 HG13 0.01 0.02 -0.61 -0.04 1.21 0.58 1udkA6 ILE 14 HG23 0.01 0.01 -0.12 -0.04 0.93 0.80 1udkA6 ILE 14 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 1udkA6 PRO 15 HA 0.01 0.10 0.46 -0.51 4.44 4.49 1udkA6 PRO 15 HB2 0.01 -0.14 0.09 -0.04 2.28 2.20 1udkA6 PRO 15 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1udkA6 PRO 15 HG2 0.01 0.02 0.12 -0.04 2.03 2.13 1udkA6 PRO 15 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 1udkA6 PRO 15 HD2 0.01 0.13 0.19 -0.04 3.68 3.96 1udkA6 PRO 15 HD3 0.00 0.17 0.13 -0.04 3.65 3.91 1udkA6 PRO 16 HA 0.02 0.41 0.51 -0.51 4.44 4.88 1udkA6 PRO 16 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 1udkA6 PRO 16 HB3 0.01 0.00 0.17 -0.04 2.02 2.17 1udkA6 PRO 16 HG2 0.01 -0.01 0.05 -0.04 2.03 2.03 1udkA6 PRO 16 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 1udkA6 PRO 16 HD2 0.01 -0.01 0.27 -0.04 3.68 3.91 1udkA6 PRO 16 HD3 0.01 0.41 0.38 -0.04 3.65 4.41 1udkA6 LEU 17 H 0.01 0.03 -0.42 -0.55 8.37 7.44 1udkA6 LEU 17 HA 0.01 0.09 0.37 -0.75 4.35 4.07 1udkA6 LEU 17 HB2 0.01 -0.01 0.08 -0.04 1.64 1.67 1udkA6 LEU 17 HB3 0.01 -0.06 0.07 -0.04 1.64 1.62 1udkA6 LEU 17 HG 0.01 0.02 0.02 -0.04 1.64 1.64 1udkA6 LEU 17 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 1udkA6 LEU 17 HD23 0.01 0.00 -0.14 -0.04 0.89 0.71 1udkA6 GLY 18 H 0.01 0.11 -0.11 -0.55 8.43 7.90 1udkA6 GLY 18 HA2 0.01 0.17 0.68 -0.51 4.01 4.36 1udkA6 GLY 18 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 1udkA6 ILE 19 H 0.02 0.17 -0.90 -0.55 8.25 6.99 1udkA6 ILE 19 HA 0.02 0.10 0.67 -0.75 4.18 4.22 1udkA6 ILE 19 HB 0.02 0.06 0.04 -0.04 1.89 1.97 1udkA6 ILE 19 HG12 0.01 0.17 -0.12 -0.04 1.49 1.52 1udkA6 ILE 19 HG13 0.01 -0.18 -0.62 -0.04 1.21 0.38 1udkA6 ILE 19 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1udkA6 ILE 19 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.76 1udkA6 CYS 20 H 0.03 0.26 0.10 -0.55 8.50 8.34 1udkA6 CYS 20 HA 0.09 0.03 0.53 -0.75 4.58 4.47 1udkA6 CYS 20 HB2 0.05 0.07 -0.17 -0.04 2.97 2.88 1udkA6 CYS 20 HB3 0.10 -0.12 0.12 -0.04 2.97 3.04 1udkA6 LYS 21 H 0.21 0.08 0.07 -0.55 8.42 8.23 1udkA6 LYS 21 HA -0.20 -0.07 0.40 -0.75 4.32 3.70 1udkA6 LYS 21 HB2 -0.02 -0.06 -0.43 -0.04 1.87 1.33 1udkA6 LYS 21 HB3 -0.07 0.16 0.17 -0.04 1.79 2.01 1udkA6 LYS 21 HG2 -0.21 -0.09 0.12 -0.04 1.46 1.24 1udkA6 LYS 21 HG3 -0.06 -0.05 0.02 -0.04 1.46 1.33 1udkA6 LYS 21 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.60 1udkA6 LYS 21 HD3 -0.09 0.13 0.02 -0.04 1.68 1.70 1udkA6 LYS 21 HE2 -0.09 -0.04 0.02 -0.04 2.99 2.84 1udkA6 LYS 21 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.89 1udkA6 THR 22 H -0.70 0.03 0.12 -0.55 8.28 7.17 1udkA6 THR 22 HA -0.08 0.10 0.38 -0.75 4.39 4.04 1udkA6 THR 22 HB -0.50 -0.10 0.12 -0.04 4.32 3.80 1udkA6 THR 22 HG23 -0.40 0.01 -0.03 -0.04 1.22 0.76 1udkA6 LEU 23 H -0.04 0.33 0.25 -0.55 8.37 8.36 1udkA6 LEU 23 HA -0.05 0.14 0.75 -0.75 4.35 4.44 1udkA6 LEU 23 HB2 -0.02 -0.02 -0.06 -0.04 1.64 1.51 1udkA6 LEU 23 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1udkA6 LEU 23 HG -0.03 0.13 0.09 -0.04 1.64 1.79 1udkA6 LEU 23 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1udkA6 LEU 23 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1udkA6 CYS 24 H -0.01 0.34 0.34 -0.55 8.50 8.62 1udkA6 CYS 24 HA -0.01 0.24 0.88 -0.75 4.58 4.93 1udkA6 CYS 24 HB2 0.00 -0.10 -0.06 -0.04 2.97 2.77 1udkA6 CYS 24 HB3 -0.00 0.06 -0.19 -0.04 2.97 2.79 1udkA6 ASN 25 H -0.00 0.09 0.16 -0.55 8.53 8.23 1udkA6 ASN 25 HA 0.01 0.21 0.89 -0.75 4.76 5.12 1udkA6 ASN 25 HB2 -0.00 -0.00 0.05 -0.04 2.88 2.89 1udkA6 ASN 25 HB3 0.00 0.01 -0.02 -0.04 2.79 2.74 1udkA6 ASN 25 HD21 0.01 -0.00 0.04 -0.04 7.03 7.04 1udkA6 ASN 25 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1udkA6 SER 26 H 0.01 0.05 0.15 -0.55 8.46 8.12 1udkA6 SER 26 HA 0.01 0.27 0.38 -0.75 4.49 4.39 1udkA6 SER 26 HB2 0.01 -0.12 0.09 -0.04 3.95 3.88 1udkA6 SER 26 HB3 0.01 0.24 0.20 -0.04 3.93 4.33 1udkA6 ASP 27 H 0.01 0.42 0.15 -0.55 8.40 8.42 1udkA6 ASP 27 HA 0.00 0.04 0.46 -0.75 4.63 4.38 1udkA6 ASP 27 HB2 0.00 0.26 0.17 -0.04 2.71 3.11 1udkA6 ASP 27 HB3 0.00 0.08 -0.08 -0.04 2.70 2.67 1udkA6 SER 28 H 0.00 0.08 -0.19 -0.55 8.46 7.80 1udkA6 SER 28 HA 0.00 0.15 0.32 -0.75 4.49 4.21 1udkA6 SER 28 HB2 0.00 0.04 0.00 -0.04 3.95 3.96 1udkA6 SER 28 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1udkA6 GLY 29 H 0.00 0.02 -0.72 -0.55 8.43 7.18 1udkA6 GLY 29 HA2 -0.00 0.10 0.50 -0.51 4.01 4.10 1udkA6 GLY 29 HA3 -0.00 -0.27 0.30 -0.51 4.01 3.53 1udkA6 CYS 30 H 0.00 0.26 -0.13 -0.55 8.50 8.08 1udkA6 CYS 30 HA -0.00 -0.03 0.42 -0.75 4.58 4.21 1udkA6 CYS 30 HB2 0.00 0.15 0.14 -0.04 2.97 3.23 1udkA6 CYS 30 HB3 0.00 -0.01 -0.03 -0.04 2.97 2.89 1udkA6 PRO 31 HA -0.00 0.19 0.45 -0.51 4.44 4.57 1udkA6 PRO 31 HB2 -0.00 -0.05 0.09 -0.04 2.28 2.28 1udkA6 PRO 31 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 1udkA6 PRO 31 HG2 -0.00 -0.03 -0.02 -0.04 2.03 1.94 1udkA6 PRO 31 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1udkA6 PRO 31 HD2 0.00 0.01 0.15 -0.04 3.68 3.81 1udkA6 PRO 31 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 1udkA6 ASN 32 H -0.00 0.12 0.11 -0.55 8.53 8.21 1udkA6 ASN 32 HA 0.00 0.03 0.39 -0.75 4.76 4.42 1udkA6 ASN 32 HB2 0.00 0.00 -0.14 -0.04 2.88 2.70 1udkA6 ASN 32 HB3 0.00 0.04 0.06 -0.04 2.79 2.86 1udkA6 ASN 32 HD21 -0.00 -0.04 -0.18 -0.04 7.03 6.77 1udkA6 ASN 32 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 1udkA6 VAL 33 H 0.00 0.06 0.34 -0.55 8.24 8.10 1udkA6 VAL 33 HA 0.00 0.14 0.41 -0.75 4.13 3.93 1udkA6 VAL 33 HB 0.00 0.11 -0.16 -0.04 2.12 2.03 1udkA6 VAL 33 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1udkA6 VAL 33 HG23 0.00 -0.02 0.09 -0.04 0.95 0.98 1udkA6 GLN 34 H 0.00 0.54 0.20 -0.55 8.47 8.67 1udkA6 GLN 34 HA 0.00 0.15 0.76 -0.75 4.36 4.53 1udkA6 GLN 34 HB2 0.00 -0.02 0.07 -0.04 2.15 2.17 1udkA6 GLN 34 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 1udkA6 GLN 34 HG2 0.00 0.04 -0.08 -0.04 2.40 2.32 1udkA6 GLN 34 HG3 0.00 -0.12 0.00 -0.04 2.39 2.24 1udkA6 GLN 34 HE21 0.00 -0.01 -0.37 -0.04 6.97 6.56 1udkA6 GLN 34 HE22 0.00 0.02 -0.18 -0.04 7.69 7.49 1udkA6 LYS 35 H 0.00 0.39 0.15 -0.55 8.42 8.40 1udkA6 LYS 35 HA 0.01 0.08 0.64 -0.75 4.32 4.29 1udkA6 LYS 35 HB2 0.01 0.08 -0.03 -0.04 1.87 1.88 1udkA6 LYS 35 HB3 0.01 -0.00 -0.21 -0.04 1.79 1.54 1udkA6 LYS 35 HG2 0.00 0.00 -0.43 -0.04 1.46 1.00 1udkA6 LYS 35 HG3 0.00 -0.09 -0.08 -0.04 1.46 1.26 1udkA6 LYS 35 HD2 0.00 0.07 -0.09 -0.04 1.69 1.64 1udkA6 LYS 35 HD3 0.00 0.02 0.07 -0.04 1.68 1.73 1udkA6 LYS 35 HE2 0.00 -0.02 -0.25 -0.04 2.99 2.69 1udkA6 LYS 35 HE3 0.00 0.02 -0.12 -0.04 2.99 2.85 1udkA6 CYS 36 H 0.01 0.09 -0.03 -0.55 8.50 8.02 1udkA6 CYS 36 HA 0.01 0.40 0.71 -0.75 4.58 4.95 1udkA6 CYS 36 HB2 0.01 0.14 -0.43 -0.04 2.97 2.65 1udkA6 CYS 36 HB3 0.01 -0.13 -0.17 -0.04 2.97 2.64 1udkA6 CYS 37 H 0.02 0.46 0.08 -0.55 8.50 8.50 1udkA6 CYS 37 HA 0.02 0.21 0.83 -0.75 4.58 4.87 1udkA6 CYS 37 HB2 0.01 -0.06 -0.18 -0.04 2.97 2.69 1udkA6 CYS 37 HB3 0.01 0.06 -0.14 -0.04 2.97 2.85 1udkA6 LYS 38 H 0.01 0.15 0.05 -0.55 8.42 8.08 1udkA6 LYS 38 HA 0.03 0.27 0.80 -0.75 4.32 4.68 1udkA6 LYS 38 HB2 0.01 0.00 -0.00 -0.04 1.87 1.84 1udkA6 LYS 38 HB3 0.00 -0.05 0.18 -0.04 1.79 1.89 1udkA6 LYS 38 HG2 0.01 0.19 -0.17 -0.04 1.46 1.44 1udkA6 LYS 38 HG3 -0.01 -0.12 -0.06 -0.04 1.46 1.22 1udkA6 LYS 38 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.65 1udkA6 LYS 38 HD3 -0.01 0.12 -0.10 -0.04 1.68 1.65 1udkA6 LYS 38 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1udkA6 LYS 38 HE3 -0.04 -0.06 0.02 -0.04 2.99 2.87 1udkA6 ASN 39 H 0.03 0.15 -0.01 -0.55 8.53 8.14 1udkA6 ASN 39 HA 0.01 0.17 0.83 -0.75 4.76 5.01 1udkA6 ASN 39 HB2 0.02 0.00 -0.08 -0.04 2.88 2.78 1udkA6 ASN 39 HB3 0.02 0.02 -0.06 -0.04 2.79 2.72 1udkA6 ASN 39 HD21 0.01 0.01 -0.14 -0.04 7.03 6.87 1udkA6 ASN 39 HD22 0.01 -0.04 -0.34 -0.04 7.74 7.34 1udkA6 GLY 40 H 0.03 0.01 -0.00 -0.55 8.43 7.92 1udkA6 GLY 40 HA2 0.02 0.12 0.41 -0.51 4.01 4.05 1udkA6 GLY 40 HA3 0.04 0.03 0.27 -0.51 4.01 3.83 1udkA6 CYS 41 H 0.04 0.21 0.07 -0.55 8.50 8.27 1udkA6 CYS 41 HA -0.02 0.05 0.42 -0.75 4.58 4.27 1udkA6 CYS 41 HB2 -0.02 -0.02 0.13 -0.04 2.97 3.01 1udkA6 CYS 41 HB3 0.01 0.03 0.20 -0.04 2.97 3.18 1udkA6 GLY 42 H -0.04 0.49 0.29 -0.55 8.43 8.62 1udkA6 GLY 42 HA2 -0.06 0.05 0.27 -0.51 4.01 3.75 1udkA6 GLY 42 HA3 -0.22 -0.07 0.37 -0.51 4.01 3.59 1udkA6 PHE 43 H -0.25 0.02 0.11 -0.55 8.34 7.67 1udkA6 PHE 43 HA 0.00 0.00 0.30 -0.75 4.62 4.17 1udkA6 PHE 43 HB2 0.00 0.24 -0.52 -0.04 3.15 2.83 1udkA6 PHE 43 HB3 0.00 -0.15 0.03 -0.04 3.06 2.90 1udkA6 PHE 43 HD2 0.00 0.03 -0.07 -0.04 7.28 7.21 1udkA6 PHE 43 HE2 0.00 -0.00 0.03 -0.04 7.38 7.37 1udkA6 PHE 43 HZ 0.00 0.01 0.02 -0.04 7.32 7.31 1udkA6 MET 44 H 0.19 0.08 0.09 -0.55 8.47 8.29 1udkA6 MET 44 HA 0.07 0.29 0.75 -0.75 4.52 4.88 1udkA6 MET 44 HB2 0.07 -0.09 0.03 -0.04 2.15 2.11 1udkA6 MET 44 HB3 0.04 0.15 -0.06 -0.04 2.03 2.12 1udkA6 MET 44 HG2 0.03 0.00 -0.31 -0.04 2.63 2.31 1udkA6 MET 44 HG3 0.03 0.07 -0.40 -0.04 2.56 2.22 1udkA6 MET 44 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 1udkA6 THR 45 H 0.05 0.65 0.19 -0.55 8.28 8.62 1udkA6 THR 45 HA 0.02 0.02 0.95 -0.75 4.39 4.63 1udkA6 THR 45 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1udkA6 THR 45 HG23 0.06 0.03 -0.21 -0.04 1.22 1.06 1udkA6 CYS 46 H 0.01 0.11 0.14 -0.55 8.50 8.21 1udkA6 CYS 46 HA 0.01 0.37 0.73 -0.75 4.58 4.93 1udkA6 CYS 46 HB2 0.00 -0.03 0.08 -0.04 2.97 2.99 1udkA6 CYS 46 HB3 0.00 0.03 -0.03 -0.04 2.97 2.93 1udkA6 THR 47 H 0.01 0.51 0.29 -0.55 8.28 8.54 1udkA6 THR 47 HA 0.01 0.16 0.74 -0.75 4.39 4.54 1udkA6 THR 47 HB 0.01 0.02 -0.23 -0.04 4.32 4.08 1udkA6 THR 47 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 1udkA6 THR 48 H 0.01 0.13 0.13 -0.55 8.28 8.00 1udkA6 THR 48 HA 0.00 0.11 0.53 -0.75 4.39 4.28 1udkA6 THR 48 HB 0.00 -0.02 0.10 -0.04 4.32 4.36 1udkA6 THR 48 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 1udkA6 PRO 49 HA 0.00 0.06 0.54 -0.51 4.44 4.53 1udkA6 PRO 49 HB2 0.00 -0.07 -0.01 -0.04 2.28 2.16 1udkA6 PRO 49 HB3 0.00 0.14 0.21 -0.04 2.02 2.33 1udkA6 PRO 49 HG2 0.00 -0.04 0.13 -0.04 2.03 2.08 1udkA6 PRO 49 HG3 0.00 0.21 0.13 -0.04 2.03 2.32 1udkA6 PRO 49 HD2 0.00 0.02 0.23 -0.04 3.68 3.89 1udkA6 PRO 49 HD3 0.00 0.17 0.27 -0.04 3.65 4.05 1udkA6 VAL 50 H 0.00 0.43 0.30 -0.55 8.24 8.43 1udkA6 VAL 50 HA 0.00 0.22 0.74 -0.75 4.13 4.34 1udkA6 VAL 50 HB 0.00 -0.10 -0.08 -0.04 2.12 1.90 1udkA6 VAL 50 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.86 1udkA6 VAL 50 HG23 0.00 0.00 -0.26 -0.04 0.95 0.66 1udkA6 PRO 51 HA 0.00 0.08 0.12 -0.51 4.44 4.14 1udkA6 PRO 51 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 1udkA6 PRO 51 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1udkA6 PRO 51 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1udkA6 PRO 51 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1udkA6 PRO 51 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 1udkA6 PRO 51 HD3 0.00 0.31 0.26 -0.04 3.65 4.18