============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 -39.724 -13.153 -15.000 -99.200 -91.000 HIS 40 0.900 -3.968 -8.797 -0.807 -99.200 -91.000 PHE 42 1.000 -4.483 -2.950 -2.827 -99.200 -91.000 PHE 57 1.000 11.263 1.311 -4.651 -99.200 -91.000 PHE 58 1.000 1.740 0.376 -4.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yslA13 GLY 1 HA2 0.00 -0.08 0.23 -0.51 4.01 3.65 2yslA13 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 2yslA13 SER 2 H 0.00 0.20 0.13 -0.55 8.46 8.24 2yslA13 SER 2 HA 0.00 0.04 0.46 -0.75 4.49 4.23 2yslA13 SER 2 HB2 0.00 0.18 -0.36 -0.04 3.95 3.73 2yslA13 SER 2 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.75 2yslA13 SER 3 H 0.00 0.28 0.22 -0.55 8.46 8.41 2yslA13 SER 3 HA 0.00 0.14 0.55 -0.75 4.49 4.43 2yslA13 SER 3 HB2 0.00 -0.01 -0.09 -0.04 3.95 3.81 2yslA13 SER 3 HB3 0.00 -0.09 0.10 -0.04 3.93 3.90 2yslA13 GLY 4 H 0.00 0.10 0.04 -0.55 8.43 8.03 2yslA13 GLY 4 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 2yslA13 GLY 4 HA3 0.00 0.23 0.89 -0.51 4.01 4.62 2yslA13 SER 5 H 0.00 0.22 0.16 -0.55 8.46 8.30 2yslA13 SER 5 HA 0.00 0.14 0.68 -0.75 4.49 4.55 2yslA13 SER 5 HB2 0.00 -0.06 0.00 -0.04 3.95 3.85 2yslA13 SER 5 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 2yslA13 SER 6 H 0.00 0.31 0.18 -0.55 8.46 8.41 2yslA13 SER 6 HA 0.00 0.08 0.52 -0.75 4.49 4.33 2yslA13 SER 6 HB2 0.00 0.07 -0.31 -0.04 3.95 3.67 2yslA13 SER 6 HB3 0.00 0.01 -0.08 -0.04 3.93 3.82 2yslA13 GLY 7 H 0.00 0.12 0.02 -0.55 8.43 8.03 2yslA13 GLY 7 HA2 0.00 -0.02 0.36 -0.51 4.01 3.85 2yslA13 GLY 7 HA3 0.00 0.21 0.79 -0.51 4.01 4.50 2yslA13 MET 8 H 0.00 0.21 0.11 -0.55 8.47 8.25 2yslA13 MET 8 HA 0.01 0.14 0.76 -0.75 4.52 4.67 2yslA13 MET 8 HB2 0.00 -0.02 0.10 -0.04 2.15 2.20 2yslA13 MET 8 HB3 0.01 0.02 0.01 -0.04 2.03 2.03 2yslA13 MET 8 HG2 0.00 0.02 -0.04 -0.04 2.63 2.56 2yslA13 MET 8 HG3 0.01 0.27 -0.08 -0.04 2.56 2.71 2yslA13 MET 8 HE3 0.00 0.03 -0.00 -0.04 2.10 2.08 2yslA13 ALA 9 H 0.01 0.22 0.01 -0.55 8.40 8.09 2yslA13 ALA 9 HA 0.01 0.07 0.51 -0.75 4.34 4.17 2yslA13 ALA 9 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 2yslA13 SER 10 H 0.02 0.32 0.15 -0.55 8.46 8.40 2yslA13 SER 10 HA 0.05 0.06 0.51 -0.75 4.49 4.36 2yslA13 SER 10 HB2 0.02 -0.04 -0.17 -0.04 3.95 3.73 2yslA13 SER 10 HB3 0.04 0.00 0.02 -0.04 3.93 3.95 2yslA13 GLY 11 H 0.09 0.12 0.15 -0.55 8.43 8.25 2yslA13 GLY 11 HA2 0.09 0.05 0.36 -0.51 4.01 4.00 2yslA13 GLY 11 HA3 0.04 0.20 0.71 -0.51 4.01 4.45 2yslA13 GLN 12 H 0.11 0.04 -0.00 -0.55 8.47 8.07 2yslA13 GLN 12 HA -0.06 0.26 0.80 -0.75 4.36 4.61 2yslA13 GLN 12 HB2 -0.12 -0.03 0.05 -0.04 2.15 2.00 2yslA13 GLN 12 HB3 -0.23 0.02 0.19 -0.04 2.02 1.96 2yslA13 GLN 12 HG2 -0.06 0.07 -0.07 -0.04 2.40 2.30 2yslA13 GLN 12 HG3 -0.03 -0.04 -0.33 -0.04 2.39 1.95 2yslA13 GLN 12 HE21 -0.03 0.03 -0.06 -0.04 6.97 6.87 2yslA13 GLN 12 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.59 2yslA13 PHE 13 H 0.12 0.23 -0.42 -0.55 8.34 7.72 2yslA13 PHE 13 HA -0.00 0.12 0.85 -0.75 4.62 4.83 2yslA13 PHE 13 HB2 -0.00 -0.05 0.02 -0.04 3.15 3.07 2yslA13 PHE 13 HB3 -0.00 0.06 -0.09 -0.04 3.06 2.99 2yslA13 PHE 13 HD2 -0.00 -0.11 -0.08 -0.04 7.28 7.05 2yslA13 PHE 13 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2yslA13 PHE 13 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 2yslA13 VAL 14 H 0.07 0.07 0.08 -0.55 8.24 7.91 2yslA13 VAL 14 HA 0.06 0.26 0.92 -0.75 4.13 4.61 2yslA13 VAL 14 HB 0.02 -0.10 0.17 -0.04 2.12 2.17 2yslA13 VAL 14 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2yslA13 VAL 14 HG23 0.01 0.04 -0.14 -0.04 0.95 0.82 2yslA13 ASN 15 H 0.05 0.05 0.16 -0.55 8.53 8.25 2yslA13 ASN 15 HA 0.05 0.02 0.33 -0.75 4.76 4.40 2yslA13 ASN 15 HB2 0.06 0.25 -0.03 -0.04 2.88 3.11 2yslA13 ASN 15 HB3 0.04 0.00 0.19 -0.04 2.79 2.98 2yslA13 ASN 15 HD21 0.11 0.13 -0.33 -0.04 7.03 6.89 2yslA13 ASN 15 HD22 0.26 -0.00 -0.12 -0.04 7.74 7.83 2yslA13 LYS 16 H 0.02 0.08 -0.10 -0.55 8.42 7.87 2yslA13 LYS 16 HA 0.01 0.16 0.71 -0.75 4.32 4.45 2yslA13 LYS 16 HB2 0.02 -0.06 -0.15 -0.04 1.87 1.63 2yslA13 LYS 16 HB3 0.01 0.00 -0.03 -0.04 1.79 1.73 2yslA13 LYS 16 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2yslA13 LYS 16 HG3 0.02 0.24 -0.54 -0.04 1.46 1.14 2yslA13 LYS 16 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 2yslA13 LYS 16 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 2yslA13 LYS 16 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2yslA13 LYS 16 HE3 0.02 0.07 -0.01 -0.04 2.99 3.02 2yslA13 LEU 17 H 0.01 0.24 0.15 -0.55 8.37 8.22 2yslA13 LEU 17 HA 0.01 0.18 0.88 -0.75 4.35 4.66 2yslA13 LEU 17 HB2 0.01 0.03 -0.15 -0.04 1.64 1.48 2yslA13 LEU 17 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 2yslA13 LEU 17 HG 0.00 0.06 -0.28 -0.04 1.64 1.39 2yslA13 LEU 17 HD13 0.00 0.00 0.06 -0.04 0.93 0.96 2yslA13 LEU 17 HD23 0.00 0.00 -0.09 -0.04 0.89 0.77 2yslA13 GLN 18 H 0.00 0.18 0.10 -0.55 8.47 8.20 2yslA13 GLN 18 HA 0.00 0.11 0.63 -0.75 4.36 4.35 2yslA13 GLN 18 HB2 0.00 0.02 0.22 -0.04 2.15 2.35 2yslA13 GLN 18 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 2yslA13 GLN 18 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 2yslA13 GLN 18 HG3 0.00 0.04 -0.03 -0.04 2.39 2.36 2yslA13 GLN 18 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2yslA13 GLN 18 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2yslA13 GLU 19 H 0.00 0.28 0.15 -0.55 8.60 8.48 2yslA13 GLU 19 HA 0.00 0.16 0.51 -0.75 4.29 4.20 2yslA13 GLU 19 HB2 -0.00 0.01 0.15 -0.04 2.09 2.20 2yslA13 GLU 19 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 2yslA13 GLU 19 HG2 0.00 0.03 0.09 -0.04 2.34 2.42 2yslA13 GLU 19 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 2yslA13 GLU 20 H 0.00 0.24 -0.85 -0.55 8.60 7.44 2yslA13 GLU 20 HA -0.00 0.07 0.52 -0.75 4.29 4.12 2yslA13 GLU 20 HB2 0.00 0.00 0.00 -0.04 2.09 2.05 2yslA13 GLU 20 HB3 0.00 0.07 -0.08 -0.04 1.99 1.93 2yslA13 GLU 20 HG2 0.00 -0.10 -0.11 -0.04 2.34 2.09 2yslA13 GLU 20 HG3 0.00 0.00 -0.04 -0.04 2.34 2.26 2yslA13 VAL 21 H -0.00 0.13 0.17 -0.55 8.24 7.98 2yslA13 VAL 21 HA -0.01 0.11 0.55 -0.75 4.13 4.02 2yslA13 VAL 21 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 2yslA13 VAL 21 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 2yslA13 VAL 21 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 2yslA13 ILE 22 H -0.00 0.19 0.15 -0.55 8.25 8.04 2yslA13 ILE 22 HA 0.01 0.04 0.77 -0.75 4.18 4.25 2yslA13 ILE 22 HB 0.00 0.03 -0.07 -0.04 1.89 1.82 2yslA13 ILE 22 HG12 0.00 -0.04 -0.26 -0.04 1.49 1.15 2yslA13 ILE 22 HG13 0.00 0.09 -0.21 -0.04 1.21 1.05 2yslA13 ILE 22 HG23 0.01 0.01 -0.34 -0.04 0.93 0.58 2yslA13 ILE 22 HD13 0.00 0.02 -0.09 -0.04 0.88 0.77 2yslA13 CYS 23 H 0.02 0.41 0.14 -0.55 8.50 8.52 2yslA13 CYS 23 HA 0.05 0.25 0.62 -0.75 4.58 4.75 2yslA13 CYS 23 HB2 0.05 0.19 0.19 -0.04 2.97 3.36 2yslA13 CYS 23 HB3 0.05 -0.23 0.24 -0.04 2.97 2.99 2yslA13 PRO 24 HA 0.03 0.13 0.38 -0.51 4.44 4.48 2yslA13 PRO 24 HB2 0.06 0.04 0.13 -0.04 2.28 2.48 2yslA13 PRO 24 HB3 -0.00 0.07 0.15 -0.04 2.02 2.20 2yslA13 PRO 24 HG2 0.26 -0.01 0.07 -0.04 2.03 2.31 2yslA13 PRO 24 HG3 -0.10 0.06 0.16 -0.04 2.03 2.11 2yslA13 PRO 24 HD2 0.09 0.02 0.36 -0.04 3.68 4.11 2yslA13 PRO 24 HD3 -0.01 0.40 0.40 -0.04 3.65 4.39 2yslA13 ILE 25 H 0.12 -0.19 -0.79 -0.55 8.25 6.83 2yslA13 ILE 25 HA 0.04 0.30 0.89 -0.75 4.18 4.66 2yslA13 ILE 25 HB 0.06 -0.15 0.07 -0.04 1.89 1.83 2yslA13 ILE 25 HG12 -0.03 0.11 -0.06 -0.04 1.49 1.46 2yslA13 ILE 25 HG13 0.32 -0.08 -0.13 -0.04 1.21 1.28 2yslA13 ILE 25 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.79 2yslA13 ILE 25 HD13 -0.61 -0.01 -0.01 -0.04 0.88 0.20 2yslA13 CYS 26 H 0.05 -0.12 0.04 -0.55 8.50 7.93 2yslA13 CYS 26 HA 0.01 0.32 0.85 -0.75 4.58 5.00 2yslA13 CYS 26 HB2 0.01 0.08 0.10 -0.04 2.97 3.11 2yslA13 CYS 26 HB3 0.01 0.04 -0.08 -0.04 2.97 2.90 2yslA13 LEU 27 H 0.03 0.23 0.03 -0.55 8.37 8.12 2yslA13 LEU 27 HA 0.02 0.08 0.30 -0.75 4.35 3.99 2yslA13 LEU 27 HB2 0.01 0.11 -0.04 -0.04 1.64 1.68 2yslA13 LEU 27 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 2yslA13 LEU 27 HG 0.01 -0.03 -0.32 -0.04 1.64 1.27 2yslA13 LEU 27 HD13 0.01 0.01 -0.08 -0.04 0.93 0.82 2yslA13 LEU 27 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 2yslA13 ASP 28 H 0.02 -0.05 -0.08 -0.55 8.40 7.75 2yslA13 ASP 28 HA 0.01 0.25 0.91 -0.75 4.63 5.05 2yslA13 ASP 28 HB2 0.01 -0.16 -0.07 -0.04 2.71 2.46 2yslA13 ASP 28 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 2yslA13 ILE 29 H 0.01 0.21 0.09 -0.55 8.25 8.00 2yslA13 ILE 29 HA 0.01 0.09 0.30 -0.75 4.18 3.82 2yslA13 ILE 29 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 2yslA13 ILE 29 HG12 0.00 0.05 -0.00 -0.04 1.49 1.50 2yslA13 ILE 29 HG13 0.00 -0.04 0.11 -0.04 1.21 1.24 2yslA13 ILE 29 HG23 0.00 0.03 -0.22 -0.04 0.93 0.71 2yslA13 ILE 29 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 2yslA13 LEU 30 H 0.01 0.31 0.36 -0.55 8.37 8.49 2yslA13 LEU 30 HA 0.02 -0.13 0.36 -0.75 4.35 3.85 2yslA13 LEU 30 HB2 0.00 0.32 0.08 -0.04 1.64 2.00 2yslA13 LEU 30 HB3 0.01 -0.04 -0.10 -0.04 1.64 1.46 2yslA13 LEU 30 HG 0.02 -0.07 -0.22 -0.04 1.64 1.32 2yslA13 LEU 30 HD13 -0.01 0.04 -0.38 -0.04 0.93 0.54 2yslA13 LEU 30 HD23 0.05 -0.07 -0.17 -0.04 0.89 0.66 2yslA13 GLN 31 H 0.01 0.14 0.34 -0.55 8.47 8.42 2yslA13 GLN 31 HA 0.01 0.11 0.43 -0.75 4.36 4.16 2yslA13 GLN 31 HB2 0.01 -0.13 0.17 -0.04 2.15 2.15 2yslA13 GLN 31 HB3 0.00 0.02 0.03 -0.04 2.02 2.04 2yslA13 GLN 31 HG2 0.00 0.00 0.05 -0.04 2.40 2.41 2yslA13 GLN 31 HG3 0.01 0.21 0.08 -0.04 2.39 2.64 2yslA13 GLN 31 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 2yslA13 GLN 31 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 2yslA13 LYS 32 H 0.01 -0.08 -0.13 -0.55 8.42 7.67 2yslA13 LYS 32 HA 0.01 0.32 0.82 -0.75 4.32 4.72 2yslA13 LYS 32 HB2 0.01 -0.22 0.19 -0.04 1.87 1.81 2yslA13 LYS 32 HB3 0.01 0.09 0.05 -0.04 1.79 1.90 2yslA13 LYS 32 HG2 0.01 0.16 -0.08 -0.04 1.46 1.51 2yslA13 LYS 32 HG3 0.01 -0.13 -0.41 -0.04 1.46 0.89 2yslA13 LYS 32 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.56 2yslA13 LYS 32 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2yslA13 LYS 32 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2yslA13 LYS 32 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2yslA13 PRO 33 HA 0.02 -0.05 0.28 -0.51 4.44 4.19 2yslA13 PRO 33 HB2 -0.01 0.03 -0.09 -0.04 2.28 2.18 2yslA13 PRO 33 HB3 -0.00 -0.01 -0.04 -0.04 2.02 1.93 2yslA13 PRO 33 HG2 0.00 0.04 0.09 -0.04 2.03 2.11 2yslA13 PRO 33 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 2yslA13 PRO 33 HD2 0.01 0.16 0.09 -0.04 3.68 3.89 2yslA13 PRO 33 HD3 0.01 0.29 -0.31 -0.04 3.65 3.60 2yslA13 VAL 34 H 0.04 0.27 0.27 -0.55 8.24 8.27 2yslA13 VAL 34 HA 0.03 0.18 0.97 -0.75 4.13 4.56 2yslA13 VAL 34 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 2yslA13 VAL 34 HG13 0.06 0.01 -0.15 -0.04 0.97 0.85 2yslA13 VAL 34 HG23 0.03 0.03 -0.17 -0.04 0.95 0.80 2yslA13 THR 35 H 0.02 0.16 0.12 -0.55 8.28 8.04 2yslA13 THR 35 HA 0.00 0.31 0.69 -0.75 4.39 4.64 2yslA13 THR 35 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 2yslA13 THR 35 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.19 2yslA13 ILE 36 H 0.05 0.35 0.11 -0.55 8.25 8.21 2yslA13 ILE 36 HA 0.06 0.25 0.82 -0.75 4.18 4.55 2yslA13 ILE 36 HB 0.03 -0.11 0.12 -0.04 1.89 1.89 2yslA13 ILE 36 HG12 0.18 0.29 -0.01 -0.04 1.49 1.92 2yslA13 ILE 36 HG13 0.05 -0.36 -0.17 -0.04 1.21 0.69 2yslA13 ILE 36 HG23 0.32 0.06 -0.13 -0.04 0.93 1.14 2yslA13 ILE 36 HD13 0.19 0.01 -0.06 -0.04 0.88 0.98 2yslA13 ASP 37 H -0.02 0.16 0.12 -0.55 8.40 8.12 2yslA13 ASP 37 HA -0.03 0.11 0.34 -0.75 4.63 4.30 2yslA13 ASP 37 HB2 -0.04 -0.01 0.19 -0.04 2.71 2.80 2yslA13 ASP 37 HB3 -0.06 -0.04 0.11 -0.04 2.70 2.68 2yslA13 CYS 38 H -0.03 -0.01 -0.35 -0.55 8.50 7.56 2yslA13 CYS 38 HA -0.08 0.12 0.41 -0.75 4.58 4.28 2yslA13 CYS 38 HB2 -0.08 0.03 0.03 -0.04 2.97 2.91 2yslA13 CYS 38 HB3 -0.02 -0.01 0.02 -0.04 2.97 2.92 2yslA13 GLY 39 H -0.04 0.14 -0.38 -0.55 8.43 7.60 2yslA13 GLY 39 HA2 -0.06 0.08 0.31 -0.51 4.01 3.83 2yslA13 GLY 39 HA3 -0.13 0.19 0.86 -0.51 4.01 4.42 2yslA13 HIS 40 H -0.32 0.11 -0.33 -0.55 8.41 7.32 2yslA13 HIS 40 HA -0.18 0.04 0.32 -0.75 4.63 4.06 2yslA13 HIS 40 HB2 -0.11 -0.08 -0.01 -0.04 3.26 3.02 2yslA13 HIS 40 HB3 -0.57 0.06 0.01 -0.04 3.20 2.65 2yslA13 HIS 40 HD2 -0.08 0.03 0.02 -0.04 6.97 6.89 2yslA13 HIS 40 HE1 0.03 0.04 -0.15 -0.04 7.75 7.63 2yslA13 ASN 41 H -0.25 0.10 0.19 -0.55 8.53 8.02 2yslA13 ASN 41 HA -0.14 0.35 0.82 -0.75 4.76 5.03 2yslA13 ASN 41 HB2 -0.12 -0.02 0.10 -0.04 2.88 2.80 2yslA13 ASN 41 HB3 -0.08 -0.08 -0.10 -0.04 2.79 2.50 2yslA13 ASN 41 HD21 -0.06 -0.09 -0.05 -0.04 7.03 6.79 2yslA13 ASN 41 HD22 -0.03 0.05 -0.09 -0.04 7.74 7.62 2yslA13 PHE 42 H 0.03 0.48 0.28 -0.55 8.34 8.58 2yslA13 PHE 42 HA 0.03 0.08 0.87 -0.75 4.62 4.84 2yslA13 PHE 42 HB2 0.08 0.10 0.02 -0.04 3.15 3.30 2yslA13 PHE 42 HB3 0.03 -0.06 0.04 -0.04 3.06 3.03 2yslA13 PHE 42 HD2 0.11 -0.04 -0.02 -0.04 7.28 7.29 2yslA13 PHE 42 HE2 0.08 -0.02 -0.06 -0.04 7.38 7.34 2yslA13 PHE 42 HZ 0.03 -0.16 0.01 -0.04 7.32 7.15 2yslA13 CYS 43 H 0.18 0.08 0.16 -0.55 8.50 8.37 2yslA13 CYS 43 HA 0.05 0.27 0.53 -0.75 4.58 4.68 2yslA13 CYS 43 HB2 0.03 0.01 0.08 -0.04 2.97 3.05 2yslA13 CYS 43 HB3 0.06 0.02 0.12 -0.04 2.97 3.13 2yslA13 LEU 44 H 0.02 0.35 0.25 -0.55 8.37 8.45 2yslA13 LEU 44 HA -0.01 0.11 0.35 -0.75 4.35 4.05 2yslA13 LEU 44 HB2 0.00 0.13 0.16 -0.04 1.64 1.89 2yslA13 LEU 44 HB3 -0.00 -0.10 0.17 -0.04 1.64 1.67 2yslA13 LEU 44 HG -0.02 -0.00 -0.31 -0.04 1.64 1.26 2yslA13 LEU 44 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 2yslA13 LEU 44 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2yslA13 LYS 45 H -0.00 0.09 -0.14 -0.55 8.42 7.81 2yslA13 LYS 45 HA -0.02 0.11 0.29 -0.75 4.32 3.94 2yslA13 LYS 45 HB2 -0.00 -0.07 -0.04 -0.04 1.87 1.72 2yslA13 LYS 45 HB3 -0.01 0.09 0.03 -0.04 1.79 1.85 2yslA13 LYS 45 HG2 -0.00 -0.11 0.07 -0.04 1.46 1.38 2yslA13 LYS 45 HG3 -0.00 0.04 0.01 -0.04 1.46 1.47 2yslA13 LYS 45 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 2yslA13 LYS 45 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 2yslA13 LYS 45 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2yslA13 LYS 45 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2yslA13 CYS 46 H -0.01 0.28 -0.74 -0.55 8.50 7.48 2yslA13 CYS 46 HA -0.06 0.15 0.66 -0.75 4.58 4.58 2yslA13 CYS 46 HB2 0.02 0.08 0.20 -0.04 2.97 3.23 2yslA13 CYS 46 HB3 -0.09 0.03 -0.00 -0.04 2.97 2.87 2yslA13 ILE 47 H -0.07 0.44 0.08 -0.55 8.25 8.15 2yslA13 ILE 47 HA -0.53 0.02 0.32 -0.75 4.18 3.24 2yslA13 ILE 47 HB -0.11 0.02 -0.01 -0.04 1.89 1.75 2yslA13 ILE 47 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 2yslA13 ILE 47 HG13 0.05 -0.10 -0.09 -0.04 1.21 1.03 2yslA13 ILE 47 HG23 -0.51 0.01 -0.08 -0.04 0.93 0.32 2yslA13 ILE 47 HD13 0.19 0.06 -0.08 -0.04 0.88 1.01 2yslA13 THR 48 H -0.12 0.51 -0.67 -0.55 8.28 7.45 2yslA13 THR 48 HA -0.13 0.07 0.53 -0.75 4.39 4.11 2yslA13 THR 48 HB -0.06 0.02 -0.09 -0.04 4.32 4.14 2yslA13 THR 48 HG23 -0.05 0.00 -0.18 -0.04 1.22 0.96 2yslA13 GLN 49 H -0.11 0.27 -0.19 -0.55 8.47 7.90 2yslA13 GLN 49 HA -0.05 0.07 0.54 -0.75 4.36 4.16 2yslA13 GLN 49 HB2 -0.07 0.05 0.33 -0.04 2.15 2.42 2yslA13 GLN 49 HB3 -0.05 -0.05 0.00 -0.04 2.02 1.88 2yslA13 GLN 49 HG2 -0.04 -0.02 0.06 -0.04 2.40 2.37 2yslA13 GLN 49 HG3 -0.03 -0.05 0.09 -0.04 2.39 2.36 2yslA13 GLN 49 HE21 -0.03 0.03 0.00 -0.04 6.97 6.93 2yslA13 GLN 49 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.62 2yslA13 ILE 50 H -0.15 0.49 0.01 -0.55 8.25 8.05 2yslA13 ILE 50 HA -0.05 0.00 0.31 -0.75 4.18 3.68 2yslA13 ILE 50 HB -0.32 0.02 0.02 -0.04 1.89 1.57 2yslA13 ILE 50 HG12 -0.08 -0.01 -0.01 -0.04 1.49 1.35 2yslA13 ILE 50 HG13 -0.15 0.09 0.02 -0.04 1.21 1.13 2yslA13 ILE 50 HG23 0.12 -0.00 -0.10 -0.04 0.93 0.90 2yslA13 ILE 50 HD13 -0.22 -0.03 -0.13 -0.04 0.88 0.47 2yslA13 GLY 51 H -0.19 0.20 -0.41 -0.55 8.43 7.48 2yslA13 GLY 51 HA2 0.03 -0.01 0.25 -0.51 4.01 3.76 2yslA13 GLY 51 HA3 -0.05 0.01 0.20 -0.51 4.01 3.66 2yslA13 GLU 52 H 0.06 0.13 0.19 -0.55 8.60 8.43 2yslA13 GLU 52 HA 0.01 0.16 0.64 -0.75 4.29 4.35 2yslA13 GLU 52 HB2 0.02 -0.00 0.05 -0.04 2.09 2.12 2yslA13 GLU 52 HB3 0.03 0.08 0.16 -0.04 1.99 2.22 2yslA13 GLU 52 HG2 0.07 -0.11 0.21 -0.04 2.34 2.47 2yslA13 GLU 52 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 2yslA13 THR 53 H 0.01 0.22 0.21 -0.55 8.28 8.17 2yslA13 THR 53 HA 0.00 0.04 0.32 -0.75 4.39 4.00 2yslA13 THR 53 HB 0.01 0.10 -0.10 -0.04 4.32 4.29 2yslA13 THR 53 HG23 0.01 0.00 0.08 -0.04 1.22 1.27 2yslA13 SER 54 H 0.00 0.23 -0.65 -0.55 8.46 7.50 2yslA13 SER 54 HA 0.00 0.01 0.13 -0.75 4.49 3.88 2yslA13 SER 54 HB2 -0.00 -0.06 -0.19 -0.04 3.95 3.66 2yslA13 SER 54 HB3 0.01 0.11 0.15 -0.04 3.93 4.15 2yslA13 CYS 55 H 0.05 0.11 -0.26 -0.55 8.50 7.84 2yslA13 CYS 55 HA 0.07 0.20 0.77 -0.75 4.58 4.86 2yslA13 CYS 55 HB2 0.08 0.08 0.14 -0.04 2.97 3.23 2yslA13 CYS 55 HB3 0.13 -0.13 -0.01 -0.04 2.97 2.92 2yslA13 GLY 56 H 0.10 0.04 -0.04 -0.55 8.43 7.98 2yslA13 GLY 56 HA2 0.07 0.04 0.30 -0.51 4.01 3.91 2yslA13 GLY 56 HA3 0.09 0.26 0.92 -0.51 4.01 4.77 2yslA13 PHE 57 H 0.46 0.20 -0.13 -0.55 8.34 8.32 2yslA13 PHE 57 HA 0.07 -0.05 0.45 -0.75 4.62 4.34 2yslA13 PHE 57 HB2 0.04 -0.01 0.13 -0.04 3.15 3.28 2yslA13 PHE 57 HB3 0.03 0.04 0.02 -0.04 3.06 3.11 2yslA13 PHE 57 HD2 0.02 0.04 0.03 -0.04 7.28 7.33 2yslA13 PHE 57 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 2yslA13 PHE 57 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2yslA13 PHE 58 H 0.03 0.18 0.22 -0.55 8.34 8.22 2yslA13 PHE 58 HA 0.04 0.06 0.67 -0.75 4.62 4.64 2yslA13 PHE 58 HB2 -0.01 0.01 -0.04 -0.04 3.15 3.06 2yslA13 PHE 58 HB3 0.01 0.09 -0.30 -0.04 3.06 2.82 2yslA13 PHE 58 HD2 -0.05 0.21 -0.06 -0.04 7.28 7.33 2yslA13 PHE 58 HE2 -0.08 -0.05 -0.09 -0.04 7.38 7.11 2yslA13 PHE 58 HZ 0.07 -0.05 -0.08 -0.04 7.32 7.22 2yslA13 LYS 59 H 0.05 0.13 0.11 -0.55 8.42 8.15 2yslA13 LYS 59 HA -0.21 0.11 0.66 -0.75 4.32 4.12 2yslA13 LYS 59 HB2 -0.03 0.06 0.13 -0.04 1.87 1.98 2yslA13 LYS 59 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 2yslA13 LYS 59 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 2yslA13 LYS 59 HG3 0.01 0.06 -0.39 -0.04 1.46 1.09 2yslA13 LYS 59 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 2yslA13 LYS 59 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2yslA13 LYS 59 HE2 0.01 0.05 -0.16 -0.04 2.99 2.86 2yslA13 LYS 59 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 2yslA13 CYS 60 H -0.09 0.13 0.22 -0.55 8.50 8.21 2yslA13 CYS 60 HA -0.01 0.13 0.61 -0.75 4.58 4.55 2yslA13 CYS 60 HB2 0.12 -0.06 0.07 -0.04 2.97 3.06 2yslA13 CYS 60 HB3 0.09 0.23 0.24 -0.04 2.97 3.48 2yslA13 PRO 61 HA 0.01 0.13 0.34 -0.51 4.44 4.41 2yslA13 PRO 61 HB2 0.01 0.08 -0.04 -0.04 2.28 2.29 2yslA13 PRO 61 HB3 -0.05 0.06 0.06 -0.04 2.02 2.05 2yslA13 PRO 61 HG2 0.06 -0.10 0.10 -0.04 2.03 2.05 2yslA13 PRO 61 HG3 -0.38 0.04 0.05 -0.04 2.03 1.69 2yslA13 PRO 61 HD2 -0.22 0.01 0.19 -0.04 3.68 3.62 2yslA13 PRO 61 HD3 -0.24 0.26 0.19 -0.04 3.65 3.82 2yslA13 LEU 62 H 0.22 0.06 -0.03 -0.55 8.37 8.07 2yslA13 LEU 62 HA 0.02 0.09 0.37 -0.75 4.35 4.08 2yslA13 LEU 62 HB2 -0.08 -0.11 0.09 -0.04 1.64 1.50 2yslA13 LEU 62 HB3 -0.32 0.04 -0.01 -0.04 1.64 1.31 2yslA13 LEU 62 HG 0.16 -0.04 0.06 -0.04 1.64 1.77 2yslA13 LEU 62 HD13 -0.67 -0.01 0.04 -0.04 0.93 0.25 2yslA13 LEU 62 HD23 -0.09 0.02 0.04 -0.04 0.89 0.82 2yslA13 CYS 63 H 0.25 0.00 -0.24 -0.55 8.50 7.96 2yslA13 CYS 63 HA 0.10 0.23 0.87 -0.75 4.58 5.02 2yslA13 CYS 63 HB2 0.08 0.04 -0.05 -0.04 2.97 3.00 2yslA13 CYS 63 HB3 0.26 0.02 -0.13 -0.04 2.97 3.08 2yslA13 LYS 64 H 0.04 0.17 0.05 -0.55 8.42 8.13 2yslA13 LYS 64 HA 0.02 0.21 0.74 -0.75 4.32 4.53 2yslA13 LYS 64 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 2yslA13 LYS 64 HB3 0.02 -0.03 0.24 -0.04 1.79 1.97 2yslA13 LYS 64 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 2yslA13 LYS 64 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 2yslA13 LYS 64 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2yslA13 LYS 64 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2yslA13 LYS 64 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2yslA13 LYS 64 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2yslA13 THR 65 H 0.00 0.27 0.09 -0.55 8.28 8.09 2yslA13 THR 65 HA -0.01 0.23 0.89 -0.75 4.39 4.75 2yslA13 THR 65 HB -0.01 0.00 -0.14 -0.04 4.32 4.14 2yslA13 THR 65 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 2yslA13 SER 66 H -0.02 0.16 0.13 -0.55 8.46 8.18 2yslA13 SER 66 HA -0.02 0.13 0.74 -0.75 4.49 4.60 2yslA13 SER 66 HB2 0.00 0.03 0.06 -0.04 3.95 3.99 2yslA13 SER 66 HB3 -0.01 -0.00 0.13 -0.04 3.93 4.01 2yslA13 VAL 67 H -0.06 0.29 0.20 -0.55 8.24 8.13 2yslA13 VAL 67 HA -0.09 0.12 0.67 -0.75 4.13 4.09 2yslA13 VAL 67 HB -0.13 -0.01 -0.22 -0.04 2.12 1.72 2yslA13 VAL 67 HG13 -0.39 -0.01 0.00 -0.04 0.97 0.53 2yslA13 VAL 67 HG23 -0.13 -0.02 0.02 -0.04 0.95 0.78 2yslA13 ARG 68 H -0.15 0.24 0.15 -0.55 8.46 8.15 2yslA13 ARG 68 HA -0.54 0.07 0.65 -0.75 4.34 3.77 2yslA13 ARG 68 HB2 -1.21 0.04 -0.04 -0.04 1.90 0.65 2yslA13 ARG 68 HB3 -0.29 0.08 -0.22 -0.04 1.80 1.33 2yslA13 ARG 68 HG2 -0.09 -0.04 -0.05 -0.04 1.67 1.44 2yslA13 ARG 68 HG3 -0.17 -0.02 -0.13 -0.04 1.67 1.31 2yslA13 ARG 68 HD2 0.17 0.02 -0.10 -0.04 3.22 3.27 2yslA13 ARG 68 HD3 0.03 0.01 -0.07 -0.04 3.22 3.15 2yslA13 LYS 69 H -0.41 0.17 -0.01 -0.55 8.42 7.61 2yslA13 LYS 69 HA -0.08 0.13 0.79 -0.75 4.32 4.40 2yslA13 LYS 69 HB2 -0.04 0.01 0.15 -0.04 1.87 1.95 2yslA13 LYS 69 HB3 -0.01 0.04 0.05 -0.04 1.79 1.82 2yslA13 LYS 69 HG2 0.06 -0.00 -0.07 -0.04 1.46 1.41 2yslA13 LYS 69 HG3 0.11 -0.00 -0.08 -0.04 1.46 1.45 2yslA13 LYS 69 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 2yslA13 LYS 69 HD3 0.15 -0.02 -0.04 -0.04 1.68 1.73 2yslA13 LYS 69 HE2 0.25 0.06 0.02 -0.04 2.99 3.29 2yslA13 LYS 69 HE3 0.08 -0.09 0.06 -0.04 2.99 3.00 2yslA13 ASN 70 H -0.07 0.25 0.08 -0.55 8.53 8.25 2yslA13 ASN 70 HA -0.03 0.17 0.59 -0.75 4.76 4.73 2yslA13 ASN 70 HB2 -0.03 0.00 0.03 -0.04 2.88 2.84 2yslA13 ASN 70 HB3 -0.02 0.01 0.16 -0.04 2.79 2.90 2yslA13 ASN 70 HD21 0.00 -0.00 0.08 -0.04 7.03 7.07 2yslA13 ASN 70 HD22 0.01 0.00 0.06 -0.04 7.74 7.77 2yslA13 ALA 71 H -0.02 0.27 -0.83 -0.55 8.40 7.27 2yslA13 ALA 71 HA 0.00 0.20 0.92 -0.75 4.34 4.70 2yslA13 ALA 71 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 2yslA13 ILE 72 H 0.01 0.19 -0.01 -0.55 8.25 7.90 2yslA13 ILE 72 HA 0.02 0.21 0.86 -0.75 4.18 4.52 2yslA13 ILE 72 HB 0.03 0.02 -0.02 -0.04 1.89 1.88 2yslA13 ILE 72 HG12 0.02 -0.04 -0.13 -0.04 1.49 1.30 2yslA13 ILE 72 HG13 0.02 0.05 0.10 -0.04 1.21 1.34 2yslA13 ILE 72 HG23 0.02 -0.00 -0.03 -0.04 0.93 0.87 2yslA13 ILE 72 HD13 0.03 0.00 0.00 -0.04 0.88 0.87 2yslA13 ARG 73 H 0.01 0.32 0.06 -0.55 8.46 8.30 2yslA13 ARG 73 HA 0.01 0.15 0.36 -0.75 4.34 4.11 2yslA13 ARG 73 HB2 0.01 -0.00 0.03 -0.04 1.90 1.90 2yslA13 ARG 73 HB3 0.01 0.13 -0.23 -0.04 1.80 1.66 2yslA13 ARG 73 HG2 0.01 0.01 -0.00 -0.04 1.67 1.64 2yslA13 ARG 73 HG3 0.00 -0.00 -0.07 -0.04 1.67 1.57 2yslA13 ARG 73 HD2 0.01 -0.21 -0.62 -0.04 3.22 2.36 2yslA13 ARG 73 HD3 0.01 0.05 -0.09 -0.04 3.22 3.15