============================================================================= 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 -34.684 4.955 -14.884 -99.200 -91.000 HIS 40 0.900 -3.675 -8.810 -1.126 -99.200 -91.000 PHE 42 1.000 -4.414 -2.908 -2.850 -99.200 -91.000 PHE 57 1.000 11.229 1.210 -2.798 -99.200 -91.000 PHE 58 1.000 1.907 0.661 -4.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yslA12 GLY 1 HA2 0.01 -0.11 0.20 -0.51 4.01 3.59 2yslA12 GLY 1 HA3 0.01 -0.02 0.13 -0.51 4.01 3.61 2yslA12 SER 2 H 0.01 0.08 0.09 -0.55 8.46 8.09 2yslA12 SER 2 HA 0.01 -0.01 0.33 -0.75 4.49 4.07 2yslA12 SER 2 HB2 0.01 -0.04 -0.10 -0.04 3.95 3.78 2yslA12 SER 2 HB3 0.01 0.11 0.13 -0.04 3.93 4.13 2yslA12 SER 3 H 0.01 0.18 -0.31 -0.55 8.46 7.78 2yslA12 SER 3 HA 0.01 0.03 0.50 -0.75 4.49 4.28 2yslA12 SER 3 HB2 0.01 0.26 -0.35 -0.04 3.95 3.83 2yslA12 SER 3 HB3 0.01 0.04 -0.14 -0.04 3.93 3.79 2yslA12 GLY 4 H 0.01 0.12 0.10 -0.55 8.43 8.11 2yslA12 GLY 4 HA2 0.01 0.02 0.33 -0.51 4.01 3.85 2yslA12 GLY 4 HA3 0.01 -0.01 0.34 -0.51 4.01 3.83 2yslA12 SER 5 H 0.00 -0.00 -0.23 -0.55 8.46 7.69 2yslA12 SER 5 HA 0.00 0.01 0.55 -0.75 4.49 4.30 2yslA12 SER 5 HB2 0.00 0.03 -0.01 -0.04 3.95 3.94 2yslA12 SER 5 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 2yslA12 SER 6 H 0.00 0.02 0.19 -0.55 8.46 8.13 2yslA12 SER 6 HA 0.01 0.07 0.51 -0.75 4.49 4.32 2yslA12 SER 6 HB2 0.00 -0.01 0.15 -0.04 3.95 4.05 2yslA12 SER 6 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 2yslA12 GLY 7 H 0.00 0.03 0.18 -0.55 8.43 8.10 2yslA12 GLY 7 HA2 0.00 0.18 0.88 -0.51 4.01 4.57 2yslA12 GLY 7 HA3 0.00 0.22 0.37 -0.51 4.01 4.10 2yslA12 MET 8 H 0.00 0.25 0.21 -0.55 8.47 8.38 2yslA12 MET 8 HA 0.00 0.13 0.84 -0.75 4.52 4.75 2yslA12 MET 8 HB2 0.00 0.01 0.02 -0.04 2.15 2.13 2yslA12 MET 8 HB3 -0.00 0.01 0.16 -0.04 2.03 2.16 2yslA12 MET 8 HG2 -0.00 -0.00 -0.00 -0.04 2.63 2.59 2yslA12 MET 8 HG3 0.00 -0.01 -0.61 -0.04 2.56 1.90 2yslA12 MET 8 HE3 0.00 0.00 -0.07 -0.04 2.10 1.99 2yslA12 ALA 9 H 0.00 0.12 0.19 -0.55 8.40 8.16 2yslA12 ALA 9 HA 0.00 0.24 0.96 -0.75 4.34 4.79 2yslA12 ALA 9 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 2yslA12 SER 10 H 0.00 0.25 0.22 -0.55 8.46 8.39 2yslA12 SER 10 HA -0.01 0.12 0.74 -0.75 4.49 4.59 2yslA12 SER 10 HB2 0.00 -0.00 -0.22 -0.04 3.95 3.69 2yslA12 SER 10 HB3 0.00 0.10 -0.01 -0.04 3.93 3.98 2yslA12 GLY 11 H -0.02 0.09 0.16 -0.55 8.43 8.11 2yslA12 GLY 11 HA2 -0.02 0.20 0.77 -0.51 4.01 4.45 2yslA12 GLY 11 HA3 -0.04 -0.00 0.34 -0.51 4.01 3.80 2yslA12 GLN 12 H -0.04 0.25 0.20 -0.55 8.47 8.34 2yslA12 GLN 12 HA -0.02 -0.00 0.44 -0.75 4.36 4.02 2yslA12 GLN 12 HB2 0.03 0.12 -0.41 -0.04 2.15 1.84 2yslA12 GLN 12 HB3 0.05 0.13 -0.07 -0.04 2.02 2.09 2yslA12 GLN 12 HG2 0.09 0.01 -0.03 -0.04 2.40 2.43 2yslA12 GLN 12 HG3 0.21 -0.21 0.11 -0.04 2.39 2.46 2yslA12 GLN 12 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 2yslA12 GLN 12 HE22 0.06 -0.02 0.02 -0.04 7.69 7.70 2yslA12 PHE 13 H 0.28 0.08 0.10 -0.55 8.34 8.26 2yslA12 PHE 13 HA 0.00 0.04 0.34 -0.75 4.62 4.25 2yslA12 PHE 13 HB2 0.00 0.02 -0.01 -0.04 3.15 3.11 2yslA12 PHE 13 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 2yslA12 PHE 13 HD2 0.00 -0.01 0.07 -0.04 7.28 7.29 2yslA12 PHE 13 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 2yslA12 PHE 13 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 2yslA12 VAL 14 H 0.19 0.09 0.12 -0.55 8.24 8.08 2yslA12 VAL 14 HA 0.05 0.12 0.49 -0.75 4.13 4.04 2yslA12 VAL 14 HB 0.07 -0.02 0.24 -0.04 2.12 2.37 2yslA12 VAL 14 HG13 0.03 0.00 -0.01 -0.04 0.97 0.96 2yslA12 VAL 14 HG23 0.04 0.01 0.08 -0.04 0.95 1.04 2yslA12 ASN 15 H 0.06 0.59 0.34 -0.55 8.53 8.97 2yslA12 ASN 15 HA 0.03 0.01 0.39 -0.75 4.76 4.44 2yslA12 ASN 15 HB2 0.03 -0.10 0.09 -0.04 2.88 2.86 2yslA12 ASN 15 HB3 0.04 0.19 -0.10 -0.04 2.79 2.88 2yslA12 ASN 15 HD21 0.01 0.00 -0.11 -0.04 7.03 6.90 2yslA12 ASN 15 HD22 0.05 -0.02 -0.14 -0.04 7.74 7.59 2yslA12 LYS 16 H 0.02 0.13 0.13 -0.55 8.42 8.14 2yslA12 LYS 16 HA 0.01 0.03 0.33 -0.75 4.32 3.94 2yslA12 LYS 16 HB2 0.03 0.21 -0.23 -0.04 1.87 1.83 2yslA12 LYS 16 HB3 0.02 0.02 0.21 -0.04 1.79 1.99 2yslA12 LYS 16 HG2 0.01 0.01 0.03 -0.04 1.46 1.48 2yslA12 LYS 16 HG3 0.02 -0.08 -0.09 -0.04 1.46 1.27 2yslA12 LYS 16 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 2yslA12 LYS 16 HD3 0.03 0.04 -0.08 -0.04 1.68 1.63 2yslA12 LYS 16 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2yslA12 LYS 16 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2yslA12 LEU 17 H 0.02 -0.06 -0.22 -0.55 8.37 7.56 2yslA12 LEU 17 HA 0.01 0.07 0.26 -0.75 4.35 3.95 2yslA12 LEU 17 HB2 0.01 0.02 -0.05 -0.04 1.64 1.57 2yslA12 LEU 17 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 2yslA12 LEU 17 HG 0.01 -0.08 0.02 -0.04 1.64 1.55 2yslA12 LEU 17 HD13 0.01 0.01 -0.26 -0.04 0.93 0.64 2yslA12 LEU 17 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2yslA12 GLN 18 H 0.01 0.16 0.12 -0.55 8.47 8.21 2yslA12 GLN 18 HA 0.01 0.16 0.90 -0.75 4.36 4.67 2yslA12 GLN 18 HB2 0.01 -0.01 0.18 -0.04 2.15 2.28 2yslA12 GLN 18 HB3 0.01 -0.05 0.04 -0.04 2.02 1.97 2yslA12 GLN 18 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.33 2yslA12 GLN 18 HG3 0.01 0.33 -0.34 -0.04 2.39 2.34 2yslA12 GLN 18 HE21 0.01 0.09 0.01 -0.04 6.97 7.04 2yslA12 GLN 18 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 2yslA12 GLU 19 H 0.00 0.21 -0.01 -0.55 8.60 8.26 2yslA12 GLU 19 HA 0.00 0.14 0.49 -0.75 4.29 4.18 2yslA12 GLU 19 HB2 0.00 0.01 0.12 -0.04 2.09 2.17 2yslA12 GLU 19 HB3 0.00 0.02 0.13 -0.04 1.99 2.10 2yslA12 GLU 19 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 2yslA12 GLU 19 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 2yslA12 GLU 20 H 0.00 0.42 -0.72 -0.55 8.60 7.76 2yslA12 GLU 20 HA 0.00 0.03 0.44 -0.75 4.29 4.00 2yslA12 GLU 20 HB2 0.00 -0.00 0.01 -0.04 2.09 2.06 2yslA12 GLU 20 HB3 0.00 0.11 -0.03 -0.04 1.99 2.03 2yslA12 GLU 20 HG2 0.00 -0.12 -0.13 -0.04 2.34 2.05 2yslA12 GLU 20 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 2yslA12 VAL 21 H -0.00 0.09 0.15 -0.55 8.24 7.93 2yslA12 VAL 21 HA -0.01 0.05 0.35 -0.75 4.13 3.77 2yslA12 VAL 21 HB -0.01 0.03 0.13 -0.04 2.12 2.23 2yslA12 VAL 21 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 2yslA12 VAL 21 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.88 2yslA12 ILE 22 H -0.01 0.16 0.15 -0.55 8.25 8.01 2yslA12 ILE 22 HA 0.01 0.05 0.79 -0.75 4.18 4.26 2yslA12 ILE 22 HB 0.00 0.02 -0.08 -0.04 1.89 1.79 2yslA12 ILE 22 HG12 0.00 0.01 -0.22 -0.04 1.49 1.24 2yslA12 ILE 22 HG13 -0.00 0.04 -0.13 -0.04 1.21 1.08 2yslA12 ILE 22 HG23 0.01 -0.01 -0.31 -0.04 0.93 0.58 2yslA12 ILE 22 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 2yslA12 CYS 23 H 0.02 0.26 0.08 -0.55 8.50 8.31 2yslA12 CYS 23 HA 0.05 0.30 0.62 -0.75 4.58 4.79 2yslA12 CYS 23 HB2 0.06 0.14 0.16 -0.04 2.97 3.29 2yslA12 CYS 23 HB3 0.05 -0.24 0.30 -0.04 2.97 3.05 2yslA12 PRO 24 HA 0.03 0.14 0.34 -0.51 4.44 4.44 2yslA12 PRO 24 HB2 0.06 0.06 0.10 -0.04 2.28 2.46 2yslA12 PRO 24 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 2yslA12 PRO 24 HG2 0.27 -0.03 0.02 -0.04 2.03 2.24 2yslA12 PRO 24 HG3 -0.11 0.05 0.12 -0.04 2.03 2.05 2yslA12 PRO 24 HD2 0.10 0.01 0.35 -0.04 3.68 4.10 2yslA12 PRO 24 HD3 -0.03 0.38 0.38 -0.04 3.65 4.33 2yslA12 ILE 25 H 0.12 -0.21 -0.85 -0.55 8.25 6.76 2yslA12 ILE 25 HA 0.05 0.29 0.83 -0.75 4.18 4.60 2yslA12 ILE 25 HB 0.07 -0.20 0.11 -0.04 1.89 1.83 2yslA12 ILE 25 HG12 0.01 0.13 -0.09 -0.04 1.49 1.50 2yslA12 ILE 25 HG13 0.29 -0.09 -0.14 -0.04 1.21 1.23 2yslA12 ILE 25 HG23 -0.03 0.04 -0.10 -0.04 0.93 0.80 2yslA12 ILE 25 HD13 -0.40 -0.01 -0.01 -0.04 0.88 0.41 2yslA12 CYS 26 H 0.05 -0.13 0.09 -0.55 8.50 7.95 2yslA12 CYS 26 HA 0.01 0.29 0.81 -0.75 4.58 4.93 2yslA12 CYS 26 HB2 0.01 0.08 0.01 -0.04 2.97 3.03 2yslA12 CYS 26 HB3 0.01 0.04 -0.02 -0.04 2.97 2.96 2yslA12 LEU 27 H 0.03 0.07 0.12 -0.55 8.37 8.05 2yslA12 LEU 27 HA 0.02 0.11 0.28 -0.75 4.35 4.00 2yslA12 LEU 27 HB2 0.01 0.20 0.30 -0.04 1.64 2.11 2yslA12 LEU 27 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 2yslA12 LEU 27 HG 0.02 -0.07 -0.88 -0.04 1.64 0.66 2yslA12 LEU 27 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 2yslA12 LEU 27 HD23 0.01 0.01 -0.13 -0.04 0.89 0.75 2yslA12 ASP 28 H 0.02 -0.05 0.06 -0.55 8.40 7.89 2yslA12 ASP 28 HA 0.01 0.26 0.91 -0.75 4.63 5.06 2yslA12 ASP 28 HB2 0.01 -0.11 -0.04 -0.04 2.71 2.53 2yslA12 ASP 28 HB3 0.01 0.07 -0.02 -0.04 2.70 2.72 2yslA12 ILE 29 H 0.01 0.20 0.08 -0.55 8.25 7.99 2yslA12 ILE 29 HA 0.01 0.13 0.29 -0.75 4.18 3.86 2yslA12 ILE 29 HB 0.01 -0.05 0.12 -0.04 1.89 1.92 2yslA12 ILE 29 HG12 0.00 0.10 0.05 -0.04 1.49 1.60 2yslA12 ILE 29 HG13 0.00 -0.06 0.12 -0.04 1.21 1.24 2yslA12 ILE 29 HG23 0.01 0.04 -0.19 -0.04 0.93 0.74 2yslA12 ILE 29 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 2yslA12 LEU 30 H 0.01 0.39 0.28 -0.55 8.37 8.51 2yslA12 LEU 30 HA 0.02 -0.11 0.40 -0.75 4.35 3.91 2yslA12 LEU 30 HB2 0.01 0.31 -0.03 -0.04 1.64 1.89 2yslA12 LEU 30 HB3 0.02 -0.03 -0.14 -0.04 1.64 1.45 2yslA12 LEU 30 HG 0.03 -0.09 -0.12 -0.04 1.64 1.42 2yslA12 LEU 30 HD13 -0.01 0.01 -0.50 -0.04 0.93 0.39 2yslA12 LEU 30 HD23 0.06 -0.05 -0.43 -0.04 0.89 0.42 2yslA12 GLN 31 H 0.02 0.17 0.33 -0.55 8.47 8.45 2yslA12 GLN 31 HA 0.01 0.11 0.42 -0.75 4.36 4.14 2yslA12 GLN 31 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 2yslA12 GLN 31 HB3 0.01 -0.11 0.12 -0.04 2.02 2.01 2yslA12 GLN 31 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.32 2yslA12 GLN 31 HG3 0.01 -0.01 -0.07 -0.04 2.39 2.27 2yslA12 GLN 31 HE21 0.01 0.02 0.13 -0.04 6.97 7.09 2yslA12 GLN 31 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2yslA12 LYS 32 H 0.02 -0.06 -0.14 -0.55 8.42 7.68 2yslA12 LYS 32 HA 0.02 0.30 0.85 -0.75 4.32 4.74 2yslA12 LYS 32 HB2 0.02 -0.19 0.19 -0.04 1.87 1.85 2yslA12 LYS 32 HB3 0.02 0.09 0.06 -0.04 1.79 1.92 2yslA12 LYS 32 HG2 0.01 0.07 -0.03 -0.04 1.46 1.48 2yslA12 LYS 32 HG3 0.01 -0.09 -0.57 -0.04 1.46 0.77 2yslA12 LYS 32 HD2 0.01 -0.11 0.01 -0.04 1.69 1.56 2yslA12 LYS 32 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 2yslA12 LYS 32 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2yslA12 LYS 32 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2yslA12 PRO 33 HA 0.03 0.11 0.42 -0.51 4.44 4.49 2yslA12 PRO 33 HB2 0.01 0.01 -0.08 -0.04 2.28 2.17 2yslA12 PRO 33 HB3 0.00 0.00 -0.01 -0.04 2.02 1.98 2yslA12 PRO 33 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2yslA12 PRO 33 HG3 0.01 0.06 0.02 -0.04 2.03 2.07 2yslA12 PRO 33 HD2 0.02 0.14 0.12 -0.04 3.68 3.92 2yslA12 PRO 33 HD3 0.01 0.29 -0.26 -0.04 3.65 3.66 2yslA12 VAL 34 H 0.06 0.21 0.26 -0.55 8.24 8.22 2yslA12 VAL 34 HA 0.05 0.20 0.92 -0.75 4.13 4.55 2yslA12 VAL 34 HB 0.14 -0.10 0.12 -0.04 2.12 2.24 2yslA12 VAL 34 HG13 0.11 0.01 -0.18 -0.04 0.97 0.88 2yslA12 VAL 34 HG23 0.07 0.01 -0.28 -0.04 0.95 0.70 2yslA12 THR 35 H 0.03 0.20 0.06 -0.55 8.28 8.02 2yslA12 THR 35 HA 0.01 0.32 0.65 -0.75 4.39 4.62 2yslA12 THR 35 HB 0.01 -0.04 0.17 -0.04 4.32 4.41 2yslA12 THR 35 HG23 -0.01 0.06 -0.02 -0.04 1.22 1.21 2yslA12 ILE 36 H 0.06 0.37 0.14 -0.55 8.25 8.27 2yslA12 ILE 36 HA 0.04 0.20 0.58 -0.75 4.18 4.25 2yslA12 ILE 36 HB -0.01 -0.15 0.14 -0.04 1.89 1.83 2yslA12 ILE 36 HG12 0.18 0.31 0.07 -0.04 1.49 2.01 2yslA12 ILE 36 HG13 0.03 -0.33 -0.13 -0.04 1.21 0.75 2yslA12 ILE 36 HG23 0.19 0.03 -0.08 -0.04 0.93 1.03 2yslA12 ILE 36 HD13 0.19 0.00 -0.00 -0.04 0.88 1.03 2yslA12 ASP 37 H -0.02 0.16 0.12 -0.55 8.40 8.11 2yslA12 ASP 37 HA -0.03 0.14 0.34 -0.75 4.63 4.33 2yslA12 ASP 37 HB2 -0.06 -0.08 0.06 -0.04 2.71 2.60 2yslA12 ASP 37 HB3 -0.04 0.08 0.08 -0.04 2.70 2.78 2yslA12 CYS 38 H -0.05 0.00 -0.29 -0.55 8.50 7.60 2yslA12 CYS 38 HA -0.11 0.10 0.37 -0.75 4.58 4.19 2yslA12 CYS 38 HB2 -0.19 0.01 0.06 -0.04 2.97 2.81 2yslA12 CYS 38 HB3 -0.07 -0.02 0.05 -0.04 2.97 2.89 2yslA12 GLY 39 H -0.06 0.19 -0.52 -0.55 8.43 7.49 2yslA12 GLY 39 HA2 -0.04 0.10 0.26 -0.51 4.01 3.82 2yslA12 GLY 39 HA3 -0.09 0.17 0.80 -0.51 4.01 4.38 2yslA12 HIS 40 H -0.33 0.11 -0.41 -0.55 8.41 7.23 2yslA12 HIS 40 HA -0.18 0.04 0.32 -0.75 4.63 4.06 2yslA12 HIS 40 HB2 -0.16 -0.09 -0.01 -0.04 3.26 2.95 2yslA12 HIS 40 HB3 -0.56 0.05 -0.01 -0.04 3.20 2.64 2yslA12 HIS 40 HD2 -0.07 0.04 -0.01 -0.04 6.97 6.88 2yslA12 HIS 40 HE1 0.04 0.02 -0.13 -0.04 7.75 7.64 2yslA12 ASN 41 H -0.22 0.12 0.18 -0.55 8.53 8.05 2yslA12 ASN 41 HA -0.11 0.34 0.86 -0.75 4.76 5.10 2yslA12 ASN 41 HB2 -0.10 -0.02 0.13 -0.04 2.88 2.85 2yslA12 ASN 41 HB3 -0.06 -0.04 -0.06 -0.04 2.79 2.59 2yslA12 ASN 41 HD21 -0.05 -0.10 -0.14 -0.04 7.03 6.69 2yslA12 ASN 41 HD22 -0.02 0.02 -0.08 -0.04 7.74 7.61 2yslA12 PHE 42 H 0.07 0.38 0.28 -0.55 8.34 8.52 2yslA12 PHE 42 HA 0.04 0.16 0.95 -0.75 4.62 5.02 2yslA12 PHE 42 HB2 0.10 0.09 0.04 -0.04 3.15 3.34 2yslA12 PHE 42 HB3 0.05 -0.10 0.13 -0.04 3.06 3.10 2yslA12 PHE 42 HD2 0.11 -0.01 -0.01 -0.04 7.28 7.33 2yslA12 PHE 42 HE2 0.10 0.01 -0.06 -0.04 7.38 7.39 2yslA12 PHE 42 HZ 0.13 -0.18 0.01 -0.04 7.32 7.24 2yslA12 CYS 43 H 0.22 0.09 0.19 -0.55 8.50 8.46 2yslA12 CYS 43 HA 0.07 0.34 0.87 -0.75 4.58 5.11 2yslA12 CYS 43 HB2 0.04 0.05 0.08 -0.04 2.97 3.10 2yslA12 CYS 43 HB3 0.07 0.01 0.09 -0.04 2.97 3.10 2yslA12 LEU 44 H 0.04 0.37 0.20 -0.55 8.37 8.44 2yslA12 LEU 44 HA 0.01 0.08 0.33 -0.75 4.35 4.03 2yslA12 LEU 44 HB2 0.02 0.13 0.15 -0.04 1.64 1.91 2yslA12 LEU 44 HB3 0.01 -0.10 0.18 -0.04 1.64 1.70 2yslA12 LEU 44 HG -0.01 -0.01 -0.31 -0.04 1.64 1.27 2yslA12 LEU 44 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 2yslA12 LEU 44 HD23 0.00 0.02 -0.01 -0.04 0.89 0.85 2yslA12 LYS 45 H 0.00 0.10 -0.12 -0.55 8.42 7.85 2yslA12 LYS 45 HA -0.02 0.10 0.30 -0.75 4.32 3.94 2yslA12 LYS 45 HB2 -0.00 -0.08 -0.03 -0.04 1.87 1.72 2yslA12 LYS 45 HB3 -0.01 0.08 0.02 -0.04 1.79 1.84 2yslA12 LYS 45 HG2 0.00 -0.10 0.07 -0.04 1.46 1.39 2yslA12 LYS 45 HG3 -0.00 0.04 0.02 -0.04 1.46 1.48 2yslA12 LYS 45 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 2yslA12 LYS 45 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 2yslA12 LYS 45 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 2yslA12 LYS 45 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2yslA12 CYS 46 H -0.01 0.23 -0.65 -0.55 8.50 7.53 2yslA12 CYS 46 HA -0.06 0.13 0.63 -0.75 4.58 4.53 2yslA12 CYS 46 HB2 0.02 -0.00 0.25 -0.04 2.97 3.20 2yslA12 CYS 46 HB3 -0.09 0.03 0.03 -0.04 2.97 2.90 2yslA12 ILE 47 H -0.05 0.33 0.10 -0.55 8.25 8.08 2yslA12 ILE 47 HA -0.41 -0.00 0.30 -0.75 4.18 3.31 2yslA12 ILE 47 HB -0.04 -0.02 0.02 -0.04 1.89 1.81 2yslA12 ILE 47 HG12 0.15 0.01 -0.02 -0.04 1.49 1.58 2yslA12 ILE 47 HG13 0.11 -0.08 -0.11 -0.04 1.21 1.08 2yslA12 ILE 47 HG23 -0.15 0.01 -0.13 -0.04 0.93 0.62 2yslA12 ILE 47 HD13 0.22 0.02 -0.16 -0.04 0.88 0.92 2yslA12 THR 48 H -0.11 0.57 -0.22 -0.55 8.28 7.97 2yslA12 THR 48 HA -0.15 0.07 0.36 -0.75 4.39 3.92 2yslA12 THR 48 HB -0.06 -0.01 -0.10 -0.04 4.32 4.11 2yslA12 THR 48 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 2yslA12 GLN 49 H -0.10 0.17 -0.34 -0.55 8.47 7.65 2yslA12 GLN 49 HA -0.07 -0.04 0.27 -0.75 4.36 3.77 2yslA12 GLN 49 HB2 -0.06 0.13 0.25 -0.04 2.15 2.43 2yslA12 GLN 49 HB3 -0.09 -0.01 0.30 -0.04 2.02 2.17 2yslA12 GLN 49 HG2 -0.05 -0.03 -0.05 -0.04 2.40 2.22 2yslA12 GLN 49 HG3 -0.05 -0.08 -0.01 -0.04 2.39 2.21 2yslA12 GLN 49 HE21 -0.06 -0.06 -0.03 -0.04 6.97 6.78 2yslA12 GLN 49 HE22 -0.07 -0.03 -0.08 -0.04 7.69 7.47 2yslA12 ILE 50 H -0.18 0.53 -0.13 -0.55 8.25 7.93 2yslA12 ILE 50 HA -0.11 -0.08 0.28 -0.75 4.18 3.51 2yslA12 ILE 50 HB -0.43 0.17 0.03 -0.04 1.89 1.62 2yslA12 ILE 50 HG12 -0.14 -0.04 -0.02 -0.04 1.49 1.25 2yslA12 ILE 50 HG13 -0.19 0.09 -0.04 -0.04 1.21 1.02 2yslA12 ILE 50 HG23 -0.09 -0.03 -0.11 -0.04 0.93 0.66 2yslA12 ILE 50 HD13 -0.29 -0.03 -0.10 -0.04 0.88 0.41 2yslA12 GLY 51 H -0.25 0.30 -0.43 -0.55 8.43 7.51 2yslA12 GLY 51 HA2 -0.09 -0.06 0.71 -0.51 4.01 4.06 2yslA12 GLY 51 HA3 -0.14 -0.04 0.21 -0.51 4.01 3.53 2yslA12 GLU 52 H -0.06 0.04 0.12 -0.55 8.60 8.15 2yslA12 GLU 52 HA -0.05 0.10 0.28 -0.75 4.29 3.86 2yslA12 GLU 52 HB2 -0.04 0.06 0.07 -0.04 2.09 2.13 2yslA12 GLU 52 HB3 -0.04 -0.17 0.17 -0.04 1.99 1.91 2yslA12 GLU 52 HG2 -0.04 0.06 0.08 -0.04 2.34 2.39 2yslA12 GLU 52 HG3 -0.04 0.05 0.13 -0.04 2.34 2.44 2yslA12 THR 53 H -0.03 0.06 0.13 -0.55 8.28 7.88 2yslA12 THR 53 HA -0.03 0.06 0.35 -0.75 4.39 4.02 2yslA12 THR 53 HB -0.02 0.00 0.03 -0.04 4.32 4.29 2yslA12 THR 53 HG23 -0.02 -0.00 0.09 -0.04 1.22 1.25 2yslA12 SER 54 H -0.03 -0.00 -0.40 -0.55 8.46 7.48 2yslA12 SER 54 HA -0.03 0.18 0.94 -0.75 4.49 4.82 2yslA12 SER 54 HB2 -0.02 -0.01 -0.06 -0.04 3.95 3.83 2yslA12 SER 54 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.89 2yslA12 CYS 55 H -0.03 0.27 0.07 -0.55 8.50 8.26 2yslA12 CYS 55 HA -0.09 -0.04 0.45 -0.75 4.58 4.14 2yslA12 CYS 55 HB2 -0.07 0.09 -0.14 -0.04 2.97 2.81 2yslA12 CYS 55 HB3 -0.06 0.14 -0.22 -0.04 2.97 2.80 2yslA12 GLY 56 H -0.20 0.10 0.06 -0.55 8.43 7.85 2yslA12 GLY 56 HA2 0.03 0.20 0.79 -0.51 4.01 4.52 2yslA12 GLY 56 HA3 -0.04 -0.05 0.42 -0.51 4.01 3.83 2yslA12 PHE 57 H -0.47 0.09 0.18 -0.55 8.34 7.59 2yslA12 PHE 57 HA 0.05 0.06 0.72 -0.75 4.62 4.69 2yslA12 PHE 57 HB2 -0.04 0.26 0.13 -0.04 3.15 3.47 2yslA12 PHE 57 HB3 -0.01 -0.28 0.22 -0.04 3.06 2.95 2yslA12 PHE 57 HD2 0.01 0.02 -0.00 -0.04 7.28 7.27 2yslA12 PHE 57 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 2yslA12 PHE 57 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 2yslA12 PHE 58 H -0.08 0.15 0.11 -0.55 8.34 7.97 2yslA12 PHE 58 HA 0.01 0.14 0.84 -0.75 4.62 4.85 2yslA12 PHE 58 HB2 -0.04 0.07 -0.08 -0.04 3.15 3.06 2yslA12 PHE 58 HB3 -0.04 0.07 -0.28 -0.04 3.06 2.77 2yslA12 PHE 58 HD2 -0.03 0.16 -0.22 -0.04 7.28 7.15 2yslA12 PHE 58 HE2 -0.06 -0.04 -0.07 -0.04 7.38 7.17 2yslA12 PHE 58 HZ 0.06 -0.07 -0.05 -0.04 7.32 7.22 2yslA12 LYS 59 H 0.12 0.14 0.08 -0.55 8.42 8.21 2yslA12 LYS 59 HA -0.04 0.00 0.50 -0.75 4.32 4.03 2yslA12 LYS 59 HB2 0.03 0.09 0.06 -0.04 1.87 2.01 2yslA12 LYS 59 HB3 0.06 -0.03 0.11 -0.04 1.79 1.89 2yslA12 LYS 59 HG2 0.08 -0.06 0.08 -0.04 1.46 1.51 2yslA12 LYS 59 HG3 0.06 0.08 -0.19 -0.04 1.46 1.37 2yslA12 LYS 59 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 2yslA12 LYS 59 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2yslA12 LYS 59 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 2yslA12 LYS 59 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 2yslA12 CYS 60 H -0.04 0.05 0.23 -0.55 8.50 8.19 2yslA12 CYS 60 HA 0.08 0.06 0.40 -0.75 4.58 4.37 2yslA12 CYS 60 HB2 0.09 -0.06 0.15 -0.04 2.97 3.11 2yslA12 CYS 60 HB3 0.10 0.18 0.22 -0.04 2.97 3.43 2yslA12 PRO 61 HA 0.03 0.15 0.37 -0.51 4.44 4.48 2yslA12 PRO 61 HB2 -0.01 0.05 -0.06 -0.04 2.28 2.22 2yslA12 PRO 61 HB3 -0.08 0.07 0.07 -0.04 2.02 2.04 2yslA12 PRO 61 HG2 -0.27 -0.06 0.05 -0.04 2.03 1.71 2yslA12 PRO 61 HG3 -0.60 0.02 0.03 -0.04 2.03 1.44 2yslA12 PRO 61 HD2 -0.26 -0.02 0.20 -0.04 3.68 3.56 2yslA12 PRO 61 HD3 -0.14 0.25 0.16 -0.04 3.65 3.88 2yslA12 LEU 62 H 0.34 0.01 -0.11 -0.55 8.37 8.07 2yslA12 LEU 62 HA 0.11 0.14 0.46 -0.75 4.35 4.31 2yslA12 LEU 62 HB2 0.45 -0.11 0.10 -0.04 1.64 2.04 2yslA12 LEU 62 HB3 -0.09 0.03 -0.05 -0.04 1.64 1.49 2yslA12 LEU 62 HG 0.27 -0.02 -0.03 -0.04 1.64 1.83 2yslA12 LEU 62 HD13 -0.44 -0.01 0.00 -0.04 0.93 0.44 2yslA12 LEU 62 HD23 -0.07 0.02 0.02 -0.04 0.89 0.82 2yslA12 CYS 63 H 0.29 -0.02 -0.12 -0.55 8.50 8.11 2yslA12 CYS 63 HA 0.11 0.25 0.89 -0.75 4.58 5.08 2yslA12 CYS 63 HB2 0.07 0.00 0.03 -0.04 2.97 3.03 2yslA12 CYS 63 HB3 0.26 0.06 -0.06 -0.04 2.97 3.18 2yslA12 LYS 64 H 0.05 0.16 0.05 -0.55 8.42 8.12 2yslA12 LYS 64 HA 0.04 0.28 0.72 -0.75 4.32 4.60 2yslA12 LYS 64 HB2 0.03 -0.03 0.13 -0.04 1.87 1.95 2yslA12 LYS 64 HB3 0.02 -0.01 0.22 -0.04 1.79 1.98 2yslA12 LYS 64 HG2 0.03 0.03 -0.01 -0.04 1.46 1.48 2yslA12 LYS 64 HG3 0.04 0.06 -0.14 -0.04 1.46 1.38 2yslA12 LYS 64 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2yslA12 LYS 64 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2yslA12 LYS 64 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2yslA12 LYS 64 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2yslA12 THR 65 H 0.02 0.12 -0.61 -0.55 8.28 7.26 2yslA12 THR 65 HA -0.01 0.14 0.50 -0.75 4.39 4.27 2yslA12 THR 65 HB -0.03 0.01 0.03 -0.04 4.32 4.29 2yslA12 THR 65 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.10 2yslA12 SER 66 H -0.03 0.15 0.07 -0.55 8.46 8.10 2yslA12 SER 66 HA -0.03 0.19 0.71 -0.75 4.49 4.60 2yslA12 SER 66 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 2yslA12 SER 66 HB3 -0.04 -0.01 0.21 -0.04 3.93 4.04 2yslA12 VAL 67 H -0.06 0.34 0.04 -0.55 8.24 8.02 2yslA12 VAL 67 HA -0.07 0.19 0.92 -0.75 4.13 4.41 2yslA12 VAL 67 HB -0.11 -0.04 0.04 -0.04 2.12 1.96 2yslA12 VAL 67 HG13 -0.07 -0.04 -0.21 -0.04 0.97 0.61 2yslA12 VAL 67 HG23 -0.21 0.00 0.02 -0.04 0.95 0.73 2yslA12 ARG 68 H -0.06 0.23 0.18 -0.55 8.46 8.25 2yslA12 ARG 68 HA 0.07 0.11 0.84 -0.75 4.34 4.61 2yslA12 ARG 68 HB2 -0.10 0.02 -0.04 -0.04 1.90 1.73 2yslA12 ARG 68 HB3 -0.07 0.03 -0.12 -0.04 1.80 1.60 2yslA12 ARG 68 HG2 -0.76 -0.02 -0.02 -0.04 1.67 0.83 2yslA12 ARG 68 HG3 -0.25 0.13 -0.41 -0.04 1.67 1.11 2yslA12 ARG 68 HD2 -0.20 0.00 -0.15 -0.04 3.22 2.83 2yslA12 ARG 68 HD3 -0.35 0.01 -0.08 -0.04 3.22 2.76 2yslA12 LYS 69 H 0.19 0.14 0.03 -0.55 8.42 8.22 2yslA12 LYS 69 HA 0.06 0.13 0.84 -0.75 4.32 4.59 2yslA12 LYS 69 HB2 0.15 0.01 0.04 -0.04 1.87 2.03 2yslA12 LYS 69 HB3 0.14 0.04 0.06 -0.04 1.79 1.98 2yslA12 LYS 69 HG2 0.09 -0.05 -0.06 -0.04 1.46 1.39 2yslA12 LYS 69 HG3 0.12 -0.03 0.01 -0.04 1.46 1.52 2yslA12 LYS 69 HD2 0.11 0.07 0.03 -0.04 1.69 1.86 2yslA12 LYS 69 HD3 0.10 -0.02 -0.02 -0.04 1.68 1.70 2yslA12 LYS 69 HE2 0.36 -0.06 0.01 -0.04 2.99 3.27 2yslA12 LYS 69 HE3 0.19 0.13 0.00 -0.04 2.99 3.26 2yslA12 ASN 70 H 0.03 0.27 0.01 -0.55 8.53 8.30 2yslA12 ASN 70 HA 0.05 0.20 0.78 -0.75 4.76 5.04 2yslA12 ASN 70 HB2 0.01 0.03 0.05 -0.04 2.88 2.92 2yslA12 ASN 70 HB3 0.02 0.02 0.15 -0.04 2.79 2.93 2yslA12 ASN 70 HD21 0.06 0.05 0.00 -0.04 7.03 7.10 2yslA12 ASN 70 HD22 0.07 -0.05 -0.13 -0.04 7.74 7.59 2yslA12 ALA 71 H 0.04 0.17 -0.17 -0.55 8.40 7.89 2yslA12 ALA 71 HA 0.02 0.10 0.71 -0.75 4.34 4.41 2yslA12 ALA 71 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 2yslA12 ILE 72 H 0.02 0.12 0.07 -0.55 8.25 7.91 2yslA12 ILE 72 HA 0.03 0.14 0.57 -0.75 4.18 4.17 2yslA12 ILE 72 HB 0.02 -0.05 0.09 -0.04 1.89 1.91 2yslA12 ILE 72 HG12 0.02 0.04 -0.01 -0.04 1.49 1.49 2yslA12 ILE 72 HG13 0.02 -0.03 0.07 -0.04 1.21 1.22 2yslA12 ILE 72 HG23 0.02 0.02 -0.04 -0.04 0.93 0.90 2yslA12 ILE 72 HD13 0.01 -0.01 -0.27 -0.04 0.88 0.58 2yslA12 ARG 73 H 0.02 0.13 0.06 -0.55 8.46 8.12 2yslA12 ARG 73 HA 0.02 0.15 0.24 -0.75 4.34 4.00 2yslA12 ARG 73 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 2yslA12 ARG 73 HB3 0.01 0.00 0.08 -0.04 1.80 1.86 2yslA12 ARG 73 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 2yslA12 ARG 73 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 2yslA12 ARG 73 HD2 0.02 0.00 0.02 -0.04 3.22 3.21 2yslA12 ARG 73 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20