============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 8 0.900 11.698 -10.000 1.231 -99.200 -91.000 HIS 14 0.900 10.045 5.671 8.325 -99.200 -91.000 TYR 22 0.840 0.777 -3.793 -1.482 -99.200 -91.000 PHE 37 1.000 2.006 7.008 14.040 -99.200 -91.000 HIS 40 0.900 2.201 6.305 1.501 -99.200 -91.000 PHE 52 1.000 -9.929 -13.334 0.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8uA1 GLY 1 HA2 -0.00 -0.02 0.22 -0.51 4.01 3.69 2d8uA1 GLY 1 HA3 -0.00 -0.09 0.18 -0.51 4.01 3.59 2d8uA1 SER 2 H -0.00 -0.01 0.14 -0.55 8.46 8.04 2d8uA1 SER 2 HA -0.00 0.21 0.92 -0.75 4.49 4.86 2d8uA1 SER 2 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2d8uA1 SER 2 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.80 2d8uA1 SER 3 H -0.00 -0.06 0.18 -0.55 8.46 8.03 2d8uA1 SER 3 HA -0.01 0.18 0.66 -0.75 4.49 4.58 2d8uA1 SER 3 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2d8uA1 SER 3 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 2d8uA1 GLY 4 H -0.01 0.22 0.19 -0.55 8.43 8.28 2d8uA1 GLY 4 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.83 2d8uA1 GLY 4 HA3 -0.01 0.17 0.38 -0.51 4.01 4.05 2d8uA1 SER 5 H -0.01 0.12 0.14 -0.55 8.46 8.16 2d8uA1 SER 5 HA -0.02 0.09 0.62 -0.75 4.49 4.43 2d8uA1 SER 5 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 2d8uA1 SER 5 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 2d8uA1 SER 6 H -0.04 0.21 0.19 -0.55 8.46 8.27 2d8uA1 SER 6 HA -0.03 0.08 0.74 -0.75 4.49 4.53 2d8uA1 SER 6 HB2 -0.03 0.07 -0.16 -0.04 3.95 3.79 2d8uA1 SER 6 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.86 2d8uA1 GLY 7 H -0.04 0.11 0.09 -0.55 8.43 8.04 2d8uA1 GLY 7 HA2 -0.15 0.16 0.75 -0.51 4.01 4.25 2d8uA1 GLY 7 HA3 -0.03 0.01 0.34 -0.51 4.01 3.82 2d8uA1 HIS 8 H 0.05 0.06 0.14 -0.55 8.41 8.12 2d8uA1 HIS 8 HA 0.01 0.19 0.66 -0.75 4.63 4.74 2d8uA1 HIS 8 HB2 0.01 -0.06 0.06 -0.04 3.26 3.23 2d8uA1 HIS 8 HB3 0.01 0.09 0.06 -0.04 3.20 3.32 2d8uA1 HIS 8 HD2 0.01 -0.05 0.07 -0.04 6.97 6.95 2d8uA1 HIS 8 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 2d8uA1 PRO 9 HA 0.05 0.03 0.45 -0.51 4.44 4.46 2d8uA1 PRO 9 HB2 0.06 0.06 -0.00 -0.04 2.28 2.35 2d8uA1 PRO 9 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 2d8uA1 PRO 9 HG2 0.09 0.01 0.16 -0.04 2.03 2.25 2d8uA1 PRO 9 HG3 0.08 0.05 0.12 -0.04 2.03 2.23 2d8uA1 PRO 9 HD2 0.16 0.05 0.23 -0.04 3.68 4.08 2d8uA1 PRO 9 HD3 0.06 0.21 0.23 -0.04 3.65 4.11 2d8uA1 MET 10 H 0.04 0.14 0.20 -0.55 8.47 8.31 2d8uA1 MET 10 HA 0.04 0.09 0.92 -0.75 4.52 4.82 2d8uA1 MET 10 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 2d8uA1 MET 10 HB3 0.04 0.11 0.09 -0.04 2.03 2.23 2d8uA1 MET 10 HG2 0.05 -0.04 -0.11 -0.04 2.63 2.48 2d8uA1 MET 10 HG3 0.05 0.07 0.02 -0.04 2.56 2.66 2d8uA1 MET 10 HE3 0.03 0.05 0.02 -0.04 2.10 2.17 2d8uA1 CYS 11 H 0.04 0.18 0.19 -0.55 8.50 8.37 2d8uA1 CYS 11 HA 0.04 0.01 0.38 -0.75 4.58 4.26 2d8uA1 CYS 11 HB2 0.06 0.00 0.20 -0.04 2.97 3.19 2d8uA1 CYS 11 HB3 0.14 0.14 0.08 -0.04 2.97 3.29 2d8uA1 LYS 12 H 0.04 0.06 0.14 -0.55 8.42 8.11 2d8uA1 LYS 12 HA 0.03 0.19 0.36 -0.75 4.32 4.15 2d8uA1 LYS 12 HB2 0.04 -0.13 0.12 -0.04 1.87 1.87 2d8uA1 LYS 12 HB3 0.02 0.04 -0.04 -0.04 1.79 1.76 2d8uA1 LYS 12 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 2d8uA1 LYS 12 HG3 0.02 0.08 0.03 -0.04 1.46 1.55 2d8uA1 LYS 12 HD2 0.03 0.07 -0.02 -0.04 1.69 1.73 2d8uA1 LYS 12 HD3 0.03 -0.07 0.06 -0.04 1.68 1.66 2d8uA1 LYS 12 HE2 0.05 -0.08 -0.00 -0.04 2.99 2.92 2d8uA1 LYS 12 HE3 0.03 0.04 -0.03 -0.04 2.99 3.00 2d8uA1 GLU 13 H 0.04 -0.04 -0.11 -0.55 8.60 7.95 2d8uA1 GLU 13 HA -0.07 0.11 0.36 -0.75 4.29 3.94 2d8uA1 GLU 13 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.09 2d8uA1 GLU 13 HB3 -0.09 -0.13 0.04 -0.04 1.99 1.76 2d8uA1 GLU 13 HG2 -0.23 -0.01 -0.05 -0.04 2.34 2.00 2d8uA1 GLU 13 HG3 -0.46 0.05 -0.18 -0.04 2.34 1.70 2d8uA1 HIS 14 H 0.11 -0.05 -0.31 -0.55 8.41 7.61 2d8uA1 HIS 14 HA 0.02 0.15 0.70 -0.75 4.63 4.74 2d8uA1 HIS 14 HB2 0.02 -0.04 0.04 -0.04 3.26 3.24 2d8uA1 HIS 14 HB3 0.02 0.08 -0.15 -0.04 3.20 3.11 2d8uA1 HIS 14 HD2 0.03 0.07 -0.06 -0.04 6.97 6.96 2d8uA1 HIS 14 HE1 0.06 -0.04 -0.15 -0.04 7.75 7.58 2d8uA1 GLU 15 H 0.03 0.26 0.01 -0.55 8.60 8.35 2d8uA1 GLU 15 HA 0.04 0.18 0.28 -0.75 4.29 4.04 2d8uA1 GLU 15 HB2 0.02 0.00 0.03 -0.04 2.09 2.10 2d8uA1 GLU 15 HB3 0.02 0.08 0.11 -0.04 1.99 2.15 2d8uA1 GLU 15 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 2d8uA1 GLU 15 HG3 0.04 -0.20 0.09 -0.04 2.34 2.22 2d8uA1 ASP 16 H 0.07 0.04 -0.36 -0.55 8.40 7.60 2d8uA1 ASP 16 HA 0.04 0.20 0.86 -0.75 4.63 4.97 2d8uA1 ASP 16 HB2 0.03 0.00 0.08 -0.04 2.71 2.77 2d8uA1 ASP 16 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 2d8uA1 GLU 17 H 0.04 0.37 -0.18 -0.55 8.60 8.29 2d8uA1 GLU 17 HA 0.00 0.06 0.58 -0.75 4.29 4.17 2d8uA1 GLU 17 HB2 0.03 0.06 -0.24 -0.04 2.09 1.90 2d8uA1 GLU 17 HB3 0.05 0.03 0.03 -0.04 1.99 2.06 2d8uA1 GLU 17 HG2 -0.08 -0.05 -0.23 -0.04 2.34 1.94 2d8uA1 GLU 17 HG3 -0.08 0.06 0.01 -0.04 2.34 2.29 2d8uA1 LYS 18 H -0.01 0.14 0.06 -0.55 8.42 8.06 2d8uA1 LYS 18 HA -0.00 0.06 0.47 -0.75 4.32 4.09 2d8uA1 LYS 18 HB2 -0.02 -0.05 0.15 -0.04 1.87 1.91 2d8uA1 LYS 18 HB3 -0.03 0.13 -0.03 -0.04 1.79 1.82 2d8uA1 LYS 18 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 2d8uA1 LYS 18 HG3 -0.02 0.05 0.04 -0.04 1.46 1.48 2d8uA1 LYS 18 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.61 2d8uA1 LYS 18 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 2d8uA1 LYS 18 HE2 0.01 -0.08 -0.30 -0.04 2.99 2.58 2d8uA1 LYS 18 HE3 0.01 0.00 -0.10 -0.04 2.99 2.86 2d8uA1 ILE 19 H 0.00 0.18 0.24 -0.55 8.25 8.13 2d8uA1 ILE 19 HA -0.01 -0.18 0.31 -0.75 4.18 3.55 2d8uA1 ILE 19 HB 0.01 0.01 0.07 -0.04 1.89 1.95 2d8uA1 ILE 19 HG12 0.03 -0.05 0.31 -0.04 1.49 1.74 2d8uA1 ILE 19 HG13 0.04 0.26 0.10 -0.04 1.21 1.58 2d8uA1 ILE 19 HG23 0.03 -0.05 -0.37 -0.04 0.93 0.50 2d8uA1 ILE 19 HD13 0.01 -0.07 -0.01 -0.04 0.88 0.78 2d8uA1 ASN 20 H -0.02 -0.11 0.19 -0.55 8.53 8.05 2d8uA1 ASN 20 HA -0.01 0.25 0.89 -0.75 4.76 5.14 2d8uA1 ASN 20 HB2 -0.02 -0.26 0.22 -0.04 2.88 2.78 2d8uA1 ASN 20 HB3 -0.01 0.01 0.02 -0.04 2.79 2.76 2d8uA1 ASN 20 HD21 -0.02 -0.13 0.05 -0.04 7.03 6.90 2d8uA1 ASN 20 HD22 -0.02 0.04 0.02 -0.04 7.74 7.75 2d8uA1 ILE 21 H -0.01 -0.05 0.19 -0.55 8.25 7.83 2d8uA1 ILE 21 HA 0.03 0.14 1.00 -0.75 4.18 4.59 2d8uA1 ILE 21 HB 0.00 0.06 0.14 -0.04 1.89 2.06 2d8uA1 ILE 21 HG12 -0.04 -0.32 -0.27 -0.04 1.49 0.82 2d8uA1 ILE 21 HG13 -0.05 0.31 -0.26 -0.04 1.21 1.17 2d8uA1 ILE 21 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2d8uA1 ILE 21 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.71 2d8uA1 TYR 22 H 0.11 0.31 0.26 -0.55 8.29 8.41 2d8uA1 TYR 22 HA -0.04 0.06 1.04 -0.75 4.56 4.87 2d8uA1 TYR 22 HB2 -0.01 0.06 -0.10 -0.04 3.06 2.97 2d8uA1 TYR 22 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.94 2d8uA1 TYR 22 HD2 -0.01 -0.10 -0.19 -0.04 7.15 6.82 2d8uA1 TYR 22 HE2 -0.01 -0.04 -0.16 -0.04 6.85 6.60 2d8uA1 CYS 23 H -0.51 0.32 0.22 -0.55 8.50 7.98 2d8uA1 CYS 23 HA -0.21 0.07 0.56 -0.75 4.58 4.25 2d8uA1 CYS 23 HB2 -0.30 0.04 0.14 -0.04 2.97 2.80 2d8uA1 CYS 23 HB3 -0.32 -0.08 0.12 -0.04 2.97 2.64 2d8uA1 LEU 24 H -0.12 0.16 0.17 -0.55 8.37 8.04 2d8uA1 LEU 24 HA -0.03 0.26 0.88 -0.75 4.35 4.71 2d8uA1 LEU 24 HB2 0.00 0.07 0.30 -0.04 1.64 1.97 2d8uA1 LEU 24 HB3 0.03 0.02 0.00 -0.04 1.64 1.65 2d8uA1 LEU 24 HG 0.15 0.02 -0.08 -0.04 1.64 1.69 2d8uA1 LEU 24 HD13 0.13 0.03 -0.28 -0.04 0.93 0.78 2d8uA1 LEU 24 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.74 2d8uA1 THR 25 H -0.03 0.02 0.22 -0.55 8.28 7.95 2d8uA1 THR 25 HA -0.00 0.14 0.36 -0.75 4.39 4.13 2d8uA1 THR 25 HB 0.00 -0.22 0.19 -0.04 4.32 4.25 2d8uA1 THR 25 HG23 -0.00 0.05 -0.16 -0.04 1.22 1.07 2d8uA1 CYS 26 H -0.01 -0.06 -0.14 -0.55 8.50 7.73 2d8uA1 CYS 26 HA -0.00 0.15 0.46 -0.75 4.58 4.44 2d8uA1 CYS 26 HB2 0.02 0.08 -0.05 -0.04 2.97 2.98 2d8uA1 CYS 26 HB3 0.03 -0.01 0.01 -0.04 2.97 2.96 2d8uA1 GLU 27 H -0.10 -0.22 -0.83 -0.55 8.60 6.91 2d8uA1 GLU 27 HA -0.12 0.14 0.23 -0.75 4.29 3.79 2d8uA1 GLU 27 HB2 0.03 0.16 0.33 -0.04 2.09 2.56 2d8uA1 GLU 27 HB3 0.09 -0.07 0.15 -0.04 1.99 2.12 2d8uA1 GLU 27 HG2 0.05 -0.05 -0.04 -0.04 2.34 2.26 2d8uA1 GLU 27 HG3 0.01 0.12 -0.63 -0.04 2.34 1.79 2d8uA1 VAL 28 H -0.32 -0.02 -0.15 -0.55 8.24 7.20 2d8uA1 VAL 28 HA -0.02 0.30 0.76 -0.75 4.13 4.42 2d8uA1 VAL 28 HB -0.02 0.07 -0.07 -0.04 2.12 2.06 2d8uA1 VAL 28 HG13 -0.00 0.06 -0.54 -0.04 0.97 0.45 2d8uA1 VAL 28 HG23 -0.09 -0.06 -0.18 -0.04 0.95 0.58 2d8uA1 PRO 29 HA 0.07 -0.03 0.60 -0.51 4.44 4.57 2d8uA1 PRO 29 HB2 0.11 0.07 0.15 -0.04 2.28 2.57 2d8uA1 PRO 29 HB3 0.31 0.05 0.10 -0.04 2.02 2.44 2d8uA1 PRO 29 HG2 0.07 0.00 0.09 -0.04 2.03 2.15 2d8uA1 PRO 29 HG3 0.13 0.08 0.10 -0.04 2.03 2.30 2d8uA1 PRO 29 HD2 0.05 0.10 0.16 -0.04 3.68 3.95 2d8uA1 PRO 29 HD3 0.23 0.21 0.10 -0.04 3.65 4.14 2d8uA1 THR 30 H -0.16 0.12 0.42 -0.55 8.28 8.11 2d8uA1 THR 30 HA -0.05 0.14 0.91 -0.75 4.39 4.63 2d8uA1 THR 30 HB -0.25 0.03 -0.08 -0.04 4.32 3.98 2d8uA1 THR 30 HG23 -0.44 0.02 -0.06 -0.04 1.22 0.70 2d8uA1 CYS 31 H -0.02 0.05 0.16 -0.55 8.50 8.14 2d8uA1 CYS 31 HA -0.04 -0.07 0.56 -0.75 4.58 4.28 2d8uA1 CYS 31 HB2 -0.07 -0.01 0.21 -0.04 2.97 3.06 2d8uA1 CYS 31 HB3 -0.03 0.17 0.12 -0.04 2.97 3.18 2d8uA1 SER 32 H -0.05 0.17 0.23 -0.55 8.46 8.27 2d8uA1 SER 32 HA -0.08 0.26 0.73 -0.75 4.49 4.65 2d8uA1 SER 32 HB2 -0.04 0.01 0.10 -0.04 3.95 3.98 2d8uA1 SER 32 HB3 -0.05 0.05 0.03 -0.04 3.93 3.92 2d8uA1 MET 33 H -0.03 0.08 0.08 -0.55 8.47 8.05 2d8uA1 MET 33 HA 0.03 0.15 0.36 -0.75 4.52 4.31 2d8uA1 MET 33 HB2 -0.05 -0.08 0.09 -0.04 2.15 2.07 2d8uA1 MET 33 HB3 0.21 0.13 -0.06 -0.04 2.03 2.27 2d8uA1 MET 33 HG2 0.04 0.05 0.03 -0.04 2.63 2.71 2d8uA1 MET 33 HG3 0.38 0.09 0.04 -0.04 2.56 3.02 2d8uA1 MET 33 HE3 -0.02 -0.02 0.10 -0.04 2.10 2.11 2d8uA1 CYS 34 H 0.03 0.01 -0.64 -0.55 8.50 7.36 2d8uA1 CYS 34 HA 0.16 0.23 0.27 -0.75 4.58 4.48 2d8uA1 CYS 34 HB2 0.04 0.05 -0.11 -0.04 2.97 2.91 2d8uA1 CYS 34 HB3 0.24 -0.03 -0.03 -0.04 2.97 3.12 2d8uA1 LYS 35 H -0.06 0.14 -0.51 -0.55 8.42 7.44 2d8uA1 LYS 35 HA 0.05 0.20 0.57 -0.75 4.32 4.38 2d8uA1 LYS 35 HB2 -0.06 -0.08 0.05 -0.04 1.87 1.73 2d8uA1 LYS 35 HB3 -0.10 0.00 0.16 -0.04 1.79 1.81 2d8uA1 LYS 35 HG2 -0.02 0.36 0.12 -0.04 1.46 1.88 2d8uA1 LYS 35 HG3 -0.04 -0.17 -0.01 -0.04 1.46 1.19 2d8uA1 LYS 35 HD2 -0.08 -0.11 -0.08 -0.04 1.69 1.38 2d8uA1 LYS 35 HD3 -0.12 0.06 -0.66 -0.04 1.68 0.91 2d8uA1 LYS 35 HE2 -0.04 0.13 -0.01 -0.04 2.99 3.03 2d8uA1 LYS 35 HE3 -0.04 -0.10 -0.01 -0.04 2.99 2.80 2d8uA1 VAL 36 H -0.28 0.43 -0.01 -0.55 8.24 7.82 2d8uA1 VAL 36 HA -0.23 0.24 0.72 -0.75 4.13 4.10 2d8uA1 VAL 36 HB -0.83 0.00 0.00 -0.04 2.12 1.26 2d8uA1 VAL 36 HG13 -0.24 0.01 -0.05 -0.04 0.97 0.65 2d8uA1 VAL 36 HG23 -1.32 -0.02 -0.07 -0.04 0.95 -0.50 2d8uA1 PHE 37 H -0.25 0.16 -0.24 -0.55 8.34 7.45 2d8uA1 PHE 37 HA 0.03 0.20 0.81 -0.75 4.62 4.91 2d8uA1 PHE 37 HB2 0.05 0.03 0.21 -0.04 3.15 3.40 2d8uA1 PHE 37 HB3 0.03 -0.03 0.15 -0.04 3.06 3.17 2d8uA1 PHE 37 HD2 0.02 0.04 -0.03 -0.04 7.28 7.26 2d8uA1 PHE 37 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.27 2d8uA1 PHE 37 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 2d8uA1 GLY 38 H 0.05 0.22 -0.54 -0.55 8.43 7.62 2d8uA1 GLY 38 HA2 0.09 0.13 0.60 -0.51 4.01 4.33 2d8uA1 GLY 38 HA3 0.11 -0.08 0.42 -0.51 4.01 3.94 2d8uA1 ILE 39 H 0.03 0.07 0.18 -0.55 8.25 7.98 2d8uA1 ILE 39 HA -0.03 0.23 0.76 -0.75 4.18 4.38 2d8uA1 ILE 39 HB -0.10 0.03 0.12 -0.04 1.89 1.89 2d8uA1 ILE 39 HG12 -0.46 0.02 -0.18 -0.04 1.49 0.82 2d8uA1 ILE 39 HG13 -0.23 0.03 -0.04 -0.04 1.21 0.93 2d8uA1 ILE 39 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.82 2d8uA1 ILE 39 HD13 -0.03 -0.01 0.06 -0.04 0.88 0.86 2d8uA1 HIS 40 H 0.07 0.21 -0.01 -0.55 8.41 8.13 2d8uA1 HIS 40 HA -0.02 0.01 0.47 -0.75 4.63 4.33 2d8uA1 HIS 40 HB2 -0.03 0.09 -0.21 -0.04 3.26 3.08 2d8uA1 HIS 40 HB3 -0.04 -0.04 0.07 -0.04 3.20 3.15 2d8uA1 HIS 40 HD2 0.00 -0.04 -0.04 -0.04 6.97 6.85 2d8uA1 HIS 40 HE1 -0.04 0.04 -0.06 -0.04 7.75 7.65 2d8uA1 LYS 41 H -0.01 0.63 -0.11 -0.55 8.42 8.37 2d8uA1 LYS 41 HA -0.00 0.34 0.81 -0.75 4.32 4.72 2d8uA1 LYS 41 HB2 -0.01 -0.10 0.15 -0.04 1.87 1.86 2d8uA1 LYS 41 HB3 -0.01 0.15 0.07 -0.04 1.79 1.97 2d8uA1 LYS 41 HG2 -0.00 0.16 -0.28 -0.04 1.46 1.29 2d8uA1 LYS 41 HG3 0.00 0.01 -0.16 -0.04 1.46 1.27 2d8uA1 LYS 41 HD2 0.01 -0.10 -0.01 -0.04 1.69 1.55 2d8uA1 LYS 41 HD3 0.00 0.05 -0.02 -0.04 1.68 1.67 2d8uA1 LYS 41 HE2 0.03 -0.04 -0.15 -0.04 2.99 2.79 2d8uA1 LYS 41 HE3 0.02 0.09 0.01 -0.04 2.99 3.07 2d8uA1 ALA 42 H -0.01 0.12 0.22 -0.55 8.40 8.19 2d8uA1 ALA 42 HA -0.01 0.09 0.53 -0.75 4.34 4.20 2d8uA1 ALA 42 HB3 -0.01 0.06 0.16 -0.04 1.41 1.57 2d8uA1 CYS 43 H 0.01 -0.08 -0.43 -0.55 8.50 7.45 2d8uA1 CYS 43 HA 0.01 0.05 0.37 -0.75 4.58 4.25 2d8uA1 CYS 43 HB2 0.08 0.11 -0.13 -0.04 2.97 2.99 2d8uA1 CYS 43 HB3 0.03 -0.24 0.07 -0.04 2.97 2.79 2d8uA1 GLU 44 H -0.01 -0.17 0.15 -0.55 8.60 8.02 2d8uA1 GLU 44 HA -0.00 0.33 0.91 -0.75 4.29 4.77 2d8uA1 GLU 44 HB2 0.00 -0.15 0.22 -0.04 2.09 2.12 2d8uA1 GLU 44 HB3 0.01 0.06 0.07 -0.04 1.99 2.08 2d8uA1 GLU 44 HG2 0.00 -0.13 -0.08 -0.04 2.34 2.09 2d8uA1 GLU 44 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 2d8uA1 VAL 45 H -0.02 0.28 0.05 -0.55 8.24 8.01 2d8uA1 VAL 45 HA -0.04 0.15 0.80 -0.75 4.13 4.30 2d8uA1 VAL 45 HB -0.03 0.02 -0.03 -0.04 2.12 2.03 2d8uA1 VAL 45 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 2d8uA1 VAL 45 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 2d8uA1 ALA 46 H 0.06 0.50 0.31 -0.55 8.40 8.72 2d8uA1 ALA 46 HA 0.04 0.21 0.88 -0.75 4.34 4.71 2d8uA1 ALA 46 HB3 0.08 0.02 -0.06 -0.04 1.41 1.41 2d8uA1 PRO 47 HA 0.02 0.09 0.50 -0.51 4.44 4.54 2d8uA1 PRO 47 HB2 0.02 -0.08 0.23 -0.04 2.28 2.40 2d8uA1 PRO 47 HB3 0.02 0.10 0.17 -0.04 2.02 2.27 2d8uA1 PRO 47 HG2 0.05 -0.18 0.23 -0.04 2.03 2.09 2d8uA1 PRO 47 HG3 0.03 0.13 0.15 -0.04 2.03 2.30 2d8uA1 PRO 47 HD2 0.05 0.17 0.21 -0.04 3.68 4.07 2d8uA1 PRO 47 HD3 0.03 0.21 0.21 -0.04 3.65 4.06 2d8uA1 LEU 48 H 0.04 0.28 0.39 -0.55 8.37 8.53 2d8uA1 LEU 48 HA 0.03 0.07 0.17 -0.75 4.35 3.86 2d8uA1 LEU 48 HB2 0.05 -0.13 0.12 -0.04 1.64 1.64 2d8uA1 LEU 48 HB3 0.02 0.08 0.04 -0.04 1.64 1.73 2d8uA1 LEU 48 HG -0.00 0.04 -0.14 -0.04 1.64 1.50 2d8uA1 LEU 48 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 2d8uA1 LEU 48 HD23 0.01 0.05 -0.25 -0.04 0.89 0.67 2d8uA1 GLN 49 H 0.01 -0.09 -0.70 -0.55 8.47 7.15 2d8uA1 GLN 49 HA 0.00 0.03 0.31 -0.75 4.36 3.95 2d8uA1 GLN 49 HB2 0.01 -0.06 0.07 -0.04 2.15 2.12 2d8uA1 GLN 49 HB3 0.01 -0.06 0.07 -0.04 2.02 2.01 2d8uA1 GLN 49 HG2 0.00 0.02 -0.07 -0.04 2.40 2.31 2d8uA1 GLN 49 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 2d8uA1 GLN 49 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2d8uA1 GLN 49 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2d8uA1 SER 50 H 0.03 0.18 -0.04 -0.55 8.46 8.08 2d8uA1 SER 50 HA 0.03 0.23 0.93 -0.75 4.49 4.93 2d8uA1 SER 50 HB2 0.06 -0.11 0.09 -0.04 3.95 3.95 2d8uA1 SER 50 HB3 0.09 0.00 -0.03 -0.04 3.93 3.94 2d8uA1 VAL 51 H 0.05 0.05 0.12 -0.55 8.24 7.91 2d8uA1 VAL 51 HA 0.06 -0.04 0.22 -0.75 4.13 3.61 2d8uA1 VAL 51 HB -0.04 0.23 0.11 -0.04 2.12 2.38 2d8uA1 VAL 51 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 2d8uA1 VAL 51 HG23 -0.01 0.02 -0.60 -0.04 0.95 0.32 2d8uA1 PHE 52 H 0.18 -0.04 -0.03 -0.55 8.34 7.90 2d8uA1 PHE 52 HA -0.01 0.12 0.51 -0.75 4.62 4.48 2d8uA1 PHE 52 HB2 -0.00 -0.05 0.01 -0.04 3.15 3.06 2d8uA1 PHE 52 HB3 -0.00 0.07 0.02 -0.04 3.06 3.10 2d8uA1 PHE 52 HD2 -0.00 0.17 -0.05 -0.04 7.28 7.36 2d8uA1 PHE 52 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.33 2d8uA1 PHE 52 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27 2d8uA1 GLN 53 H -1.20 0.04 0.12 -0.55 8.47 6.89 2d8uA1 GLN 53 HA -0.13 0.02 0.30 -0.75 4.36 3.79 2d8uA1 GLN 53 HB2 -0.44 -0.02 0.10 -0.04 2.15 1.75 2d8uA1 GLN 53 HB3 -0.09 -0.01 0.01 -0.04 2.02 1.89 2d8uA1 GLN 53 HG2 -0.17 0.00 0.06 -0.04 2.40 2.25 2d8uA1 GLN 53 HG3 -0.45 0.02 0.09 -0.04 2.39 2.01 2d8uA1 GLN 53 HE21 -0.29 0.02 0.03 -0.04 6.97 6.69 2d8uA1 GLN 53 HE22 -0.13 -0.01 0.01 -0.04 7.69 7.53 2d8uA1 GLY 54 H -0.00 0.01 0.08 -0.55 8.43 7.97 2d8uA1 GLY 54 HA2 0.03 -0.10 0.41 -0.51 4.01 3.85 2d8uA1 GLY 54 HA3 0.07 0.18 0.65 -0.51 4.01 4.40 2d8uA1 GLN 55 H 0.03 0.06 0.14 -0.55 8.47 8.15 2d8uA1 GLN 55 HA 0.03 0.11 0.51 -0.75 4.36 4.26 2d8uA1 GLN 55 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 2d8uA1 GLN 55 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 2d8uA1 GLN 55 HG2 0.02 -0.03 0.10 -0.04 2.40 2.45 2d8uA1 GLN 55 HG3 0.02 0.00 -0.08 -0.04 2.39 2.29 2d8uA1 GLN 55 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 2d8uA1 GLN 55 HE22 0.01 0.06 0.03 -0.04 7.69 7.74 2d8uA1 LYS 56 H 0.03 0.20 0.10 -0.55 8.42 8.19 2d8uA1 LYS 56 HA 0.02 0.20 0.82 -0.75 4.32 4.61 2d8uA1 LYS 56 HB2 0.03 -0.01 0.17 -0.04 1.87 2.02 2d8uA1 LYS 56 HB3 0.02 -0.05 0.24 -0.04 1.79 1.95 2d8uA1 LYS 56 HG2 0.03 0.03 -0.06 -0.04 1.46 1.42 2d8uA1 LYS 56 HG3 0.05 0.17 -0.32 -0.04 1.46 1.32 2d8uA1 LYS 56 HD2 0.04 -0.07 0.06 -0.04 1.69 1.68 2d8uA1 LYS 56 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 2d8uA1 LYS 56 HE2 0.07 0.17 -0.05 -0.04 2.99 3.14 2d8uA1 LYS 56 HE3 0.03 -0.09 0.02 -0.04 2.99 2.91 2d8uA1 THR 57 H 0.01 0.15 -0.16 -0.55 8.28 7.73 2d8uA1 THR 57 HA -0.00 0.14 1.00 -0.75 4.39 4.77 2d8uA1 THR 57 HB -0.01 0.16 0.02 -0.04 4.32 4.46 2d8uA1 THR 57 HG23 -0.00 -0.04 -0.03 -0.04 1.22 1.11 2d8uA1 GLU 58 H -0.00 0.07 0.10 -0.55 8.60 8.22 2d8uA1 GLU 58 HA 0.00 0.24 0.91 -0.75 4.29 4.69 2d8uA1 GLU 58 HB2 0.00 0.00 -0.12 -0.04 2.09 1.94 2d8uA1 GLU 58 HB3 0.00 -0.05 0.06 -0.04 1.99 1.95 2d8uA1 GLU 58 HG2 0.00 -0.01 -0.13 -0.04 2.34 2.16 2d8uA1 GLU 58 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 2d8uA1 SER 59 H -0.00 -0.03 0.15 -0.55 8.46 8.03 2d8uA1 SER 59 HA -0.00 0.03 0.53 -0.75 4.49 4.30 2d8uA1 SER 59 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2d8uA1 SER 59 HB3 -0.01 0.02 0.13 -0.04 3.93 4.02 2d8uA1 GLY 60 H -0.00 0.05 0.12 -0.55 8.43 8.05 2d8uA1 GLY 60 HA2 -0.00 -0.02 0.41 -0.51 4.01 3.89 2d8uA1 GLY 60 HA3 -0.02 0.21 0.84 -0.51 4.01 4.53 2d8uA1 PRO 61 HA 0.00 0.06 0.44 -0.51 4.44 4.44 2d8uA1 PRO 61 HB2 0.00 0.06 -0.08 -0.04 2.28 2.23 2d8uA1 PRO 61 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2d8uA1 PRO 61 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 2d8uA1 PRO 61 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2d8uA1 PRO 61 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 2d8uA1 PRO 61 HD3 0.01 0.05 0.20 -0.04 3.65 3.86 2d8uA1 SER 62 H -0.00 0.09 0.15 -0.55 8.46 8.16 2d8uA1 SER 62 HA -0.00 0.18 0.70 -0.75 4.49 4.62 2d8uA1 SER 62 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2d8uA1 SER 62 HB3 -0.00 0.14 0.05 -0.04 3.93 4.08 2d8uA1 SER 63 H -0.01 0.13 0.09 -0.55 8.46 8.13 2d8uA1 SER 63 HA -0.00 0.13 0.75 -0.75 4.49 4.61 2d8uA1 SER 63 HB2 -0.00 0.04 0.02 -0.04 3.95 3.96 2d8uA1 SER 63 HB3 -0.01 0.07 0.01 -0.04 3.93 3.96 2d8uA1 GLY 64 H -0.00 0.08 0.07 -0.55 8.43 8.03 2d8uA1 GLY 64 HA2 -0.01 0.09 0.14 -0.51 4.01 3.72 2d8uA1 GLY 64 HA3 -0.01 0.04 0.20 -0.51 4.01 3.73