============================================================================= 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 19.977 -5.077 -2.608 -99.200 -91.000 HIS 14 0.900 9.669 5.066 8.300 -99.200 -91.000 TYR 22 0.840 0.518 -3.729 -1.205 -99.200 -91.000 PHE 37 1.000 1.628 7.713 14.218 -99.200 -91.000 HIS 40 0.900 2.369 6.040 1.675 -99.200 -91.000 PHE 52 1.000 -10.357 -10.432 4.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8uA3 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 2d8uA3 GLY 1 HA3 -0.00 -0.04 0.11 -0.51 4.01 3.57 2d8uA3 SER 2 H -0.01 0.10 -0.02 -0.55 8.46 8.00 2d8uA3 SER 2 HA -0.02 0.24 0.91 -0.75 4.49 4.88 2d8uA3 SER 2 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2d8uA3 SER 2 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 2d8uA3 SER 3 H -0.01 0.43 -0.06 -0.55 8.46 8.26 2d8uA3 SER 3 HA -0.01 -0.00 0.42 -0.75 4.49 4.15 2d8uA3 SER 3 HB2 -0.00 0.15 -0.21 -0.04 3.95 3.84 2d8uA3 SER 3 HB3 -0.00 0.03 -0.15 -0.04 3.93 3.76 2d8uA3 GLY 4 H -0.00 0.09 0.08 -0.55 8.43 8.05 2d8uA3 GLY 4 HA2 -0.00 -0.09 0.39 -0.51 4.01 3.79 2d8uA3 GLY 4 HA3 -0.00 0.08 0.31 -0.51 4.01 3.88 2d8uA3 SER 5 H -0.01 -0.06 0.05 -0.55 8.46 7.89 2d8uA3 SER 5 HA -0.03 0.32 0.72 -0.75 4.49 4.74 2d8uA3 SER 5 HB2 -0.03 -0.20 0.04 -0.04 3.95 3.72 2d8uA3 SER 5 HB3 -0.10 0.19 -0.11 -0.04 3.93 3.87 2d8uA3 SER 6 H 0.00 -0.09 0.09 -0.55 8.46 7.91 2d8uA3 SER 6 HA 0.01 -0.07 0.32 -0.75 4.49 4.00 2d8uA3 SER 6 HB2 0.01 0.29 -0.28 -0.04 3.95 3.93 2d8uA3 SER 6 HB3 0.01 -0.01 0.24 -0.04 3.93 4.13 2d8uA3 GLY 7 H 0.03 -0.12 -0.23 -0.55 8.43 7.57 2d8uA3 GLY 7 HA2 0.07 -0.14 0.33 -0.51 4.01 3.77 2d8uA3 GLY 7 HA3 0.04 0.30 0.83 -0.51 4.01 4.68 2d8uA3 HIS 8 H 0.19 0.03 0.10 -0.55 8.41 8.19 2d8uA3 HIS 8 HA 0.01 0.08 0.46 -0.75 4.63 4.43 2d8uA3 HIS 8 HB2 0.01 -0.05 0.19 -0.04 3.26 3.38 2d8uA3 HIS 8 HB3 0.01 0.02 -0.00 -0.04 3.20 3.18 2d8uA3 HIS 8 HD2 0.01 -0.08 -0.01 -0.04 6.97 6.83 2d8uA3 HIS 8 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2d8uA3 PRO 9 HA 0.06 0.04 0.46 -0.51 4.44 4.49 2d8uA3 PRO 9 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 2d8uA3 PRO 9 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 2d8uA3 PRO 9 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 2d8uA3 PRO 9 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 2d8uA3 PRO 9 HD2 0.11 -0.14 0.19 -0.04 3.68 3.80 2d8uA3 PRO 9 HD3 0.12 0.10 0.18 -0.04 3.65 4.00 2d8uA3 MET 10 H 0.04 0.19 0.22 -0.55 8.47 8.37 2d8uA3 MET 10 HA 0.04 0.02 0.60 -0.75 4.52 4.42 2d8uA3 MET 10 HB2 0.03 -0.04 -0.00 -0.04 2.15 2.10 2d8uA3 MET 10 HB3 0.04 0.02 0.10 -0.04 2.03 2.15 2d8uA3 MET 10 HG2 0.03 -0.09 -1.12 -0.04 2.63 1.41 2d8uA3 MET 10 HG3 0.02 0.25 -0.07 -0.04 2.56 2.72 2d8uA3 MET 10 HE3 0.03 -0.00 -0.41 -0.04 2.10 1.68 2d8uA3 CYS 11 H 0.06 0.22 0.17 -0.55 8.50 8.40 2d8uA3 CYS 11 HA 0.06 0.05 0.53 -0.75 4.58 4.47 2d8uA3 CYS 11 HB2 0.06 0.01 0.22 -0.04 2.97 3.22 2d8uA3 CYS 11 HB3 0.17 0.07 0.25 -0.04 2.97 3.43 2d8uA3 LYS 12 H 0.07 0.09 0.21 -0.55 8.42 8.23 2d8uA3 LYS 12 HA 0.04 0.16 0.32 -0.75 4.32 4.09 2d8uA3 LYS 12 HB2 0.07 -0.14 0.14 -0.04 1.87 1.90 2d8uA3 LYS 12 HB3 0.03 0.04 -0.02 -0.04 1.79 1.80 2d8uA3 LYS 12 HG2 0.03 0.00 0.03 -0.04 1.46 1.48 2d8uA3 LYS 12 HG3 0.04 0.09 0.07 -0.04 1.46 1.61 2d8uA3 LYS 12 HD2 0.06 -0.08 0.13 -0.04 1.69 1.75 2d8uA3 LYS 12 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 2d8uA3 LYS 12 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 2d8uA3 LYS 12 HE3 0.04 0.09 0.04 -0.04 2.99 3.12 2d8uA3 GLU 13 H 0.10 -0.10 -0.22 -0.55 8.60 7.83 2d8uA3 GLU 13 HA -0.05 0.16 0.52 -0.75 4.29 4.16 2d8uA3 GLU 13 HB2 0.05 -0.06 0.08 -0.04 2.09 2.11 2d8uA3 GLU 13 HB3 0.05 -0.11 0.05 -0.04 1.99 1.94 2d8uA3 GLU 13 HG2 -0.06 -0.02 0.00 -0.04 2.34 2.22 2d8uA3 GLU 13 HG3 -0.41 0.03 -0.09 -0.04 2.34 1.82 2d8uA3 HIS 14 H 0.23 -0.11 -0.14 -0.55 8.41 7.85 2d8uA3 HIS 14 HA 0.02 0.14 0.90 -0.75 4.63 4.93 2d8uA3 HIS 14 HB2 0.02 0.04 0.15 -0.04 3.26 3.43 2d8uA3 HIS 14 HB3 0.02 -0.11 0.09 -0.04 3.20 3.16 2d8uA3 HIS 14 HD2 0.03 0.04 0.01 -0.04 6.97 7.00 2d8uA3 HIS 14 HE1 0.06 -0.01 -0.09 -0.04 7.75 7.67 2d8uA3 GLU 15 H 0.05 0.09 0.15 -0.55 8.60 8.34 2d8uA3 GLU 15 HA 0.04 0.24 0.62 -0.75 4.29 4.43 2d8uA3 GLU 15 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 2d8uA3 GLU 15 HB3 0.01 0.05 0.00 -0.04 1.99 2.02 2d8uA3 GLU 15 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2d8uA3 GLU 15 HG3 0.02 -0.24 0.17 -0.04 2.34 2.24 2d8uA3 ASP 16 H 0.06 -0.12 0.08 -0.55 8.40 7.87 2d8uA3 ASP 16 HA 0.02 0.33 0.66 -0.75 4.63 4.89 2d8uA3 ASP 16 HB2 0.02 0.08 0.06 -0.04 2.71 2.84 2d8uA3 ASP 16 HB3 0.04 -0.13 0.13 -0.04 2.70 2.71 2d8uA3 GLU 17 H 0.09 -0.10 -0.04 -0.55 8.60 8.00 2d8uA3 GLU 17 HA 0.02 0.02 0.40 -0.75 4.29 3.98 2d8uA3 GLU 17 HB2 0.07 -0.02 0.11 -0.04 2.09 2.22 2d8uA3 GLU 17 HB3 0.01 -0.08 0.08 -0.04 1.99 1.96 2d8uA3 GLU 17 HG2 -0.09 0.19 -0.11 -0.04 2.34 2.29 2d8uA3 GLU 17 HG3 -0.04 0.03 0.04 -0.04 2.34 2.34 2d8uA3 LYS 18 H 0.00 0.06 0.21 -0.55 8.42 8.15 2d8uA3 LYS 18 HA 0.01 0.18 0.45 -0.75 4.32 4.21 2d8uA3 LYS 18 HB2 0.00 -0.10 0.07 -0.04 1.87 1.81 2d8uA3 LYS 18 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 2d8uA3 LYS 18 HG2 0.01 0.11 0.15 -0.04 1.46 1.69 2d8uA3 LYS 18 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 2d8uA3 LYS 18 HD2 0.02 0.01 0.10 -0.04 1.69 1.78 2d8uA3 LYS 18 HD3 0.01 0.22 0.15 -0.04 1.68 2.02 2d8uA3 LYS 18 HE2 0.01 -0.07 0.05 -0.04 2.99 2.94 2d8uA3 LYS 18 HE3 0.02 0.02 0.08 -0.04 2.99 3.07 2d8uA3 ILE 19 H 0.01 0.22 0.13 -0.55 8.25 8.06 2d8uA3 ILE 19 HA -0.01 -0.15 0.31 -0.75 4.18 3.58 2d8uA3 ILE 19 HB 0.02 0.03 0.05 -0.04 1.89 1.95 2d8uA3 ILE 19 HG12 0.03 0.06 0.05 -0.04 1.49 1.59 2d8uA3 ILE 19 HG13 0.04 0.08 -0.09 -0.04 1.21 1.19 2d8uA3 ILE 19 HG23 0.03 -0.04 -0.40 -0.04 0.93 0.48 2d8uA3 ILE 19 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 2d8uA3 ASN 20 H -0.03 -0.11 0.22 -0.55 8.53 8.07 2d8uA3 ASN 20 HA -0.01 0.22 0.75 -0.75 4.76 4.97 2d8uA3 ASN 20 HB2 -0.04 0.03 0.17 -0.04 2.88 3.00 2d8uA3 ASN 20 HB3 -0.03 -0.13 0.14 -0.04 2.79 2.72 2d8uA3 ASN 20 HD21 -0.03 -0.10 0.03 -0.04 7.03 6.89 2d8uA3 ASN 20 HD22 -0.01 0.05 0.01 -0.04 7.74 7.74 2d8uA3 ILE 21 H -0.02 0.01 0.15 -0.55 8.25 7.84 2d8uA3 ILE 21 HA 0.03 0.16 0.94 -0.75 4.18 4.56 2d8uA3 ILE 21 HB -0.00 0.00 0.08 -0.04 1.89 1.93 2d8uA3 ILE 21 HG12 -0.05 -0.28 -0.31 -0.04 1.49 0.81 2d8uA3 ILE 21 HG13 -0.07 0.29 -0.27 -0.04 1.21 1.13 2d8uA3 ILE 21 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2d8uA3 ILE 21 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 2d8uA3 TYR 22 H 0.10 0.42 0.29 -0.55 8.29 8.54 2d8uA3 TYR 22 HA -0.05 0.04 1.05 -0.75 4.56 4.85 2d8uA3 TYR 22 HB2 -0.02 0.04 -0.07 -0.04 3.06 2.96 2d8uA3 TYR 22 HB3 -0.02 0.03 0.03 -0.04 2.98 2.99 2d8uA3 TYR 22 HD2 -0.02 -0.10 -0.21 -0.04 7.15 6.78 2d8uA3 TYR 22 HE2 -0.01 -0.02 -0.18 -0.04 6.85 6.60 2d8uA3 CYS 23 H -0.65 0.32 0.13 -0.55 8.50 7.75 2d8uA3 CYS 23 HA -0.28 0.09 0.65 -0.75 4.58 4.28 2d8uA3 CYS 23 HB2 -0.43 0.02 0.12 -0.04 2.97 2.63 2d8uA3 CYS 23 HB3 -0.40 -0.08 0.11 -0.04 2.97 2.56 2d8uA3 LEU 24 H -0.16 0.27 0.22 -0.55 8.37 8.16 2d8uA3 LEU 24 HA -0.03 0.24 0.85 -0.75 4.35 4.66 2d8uA3 LEU 24 HB2 -0.02 0.03 0.29 -0.04 1.64 1.90 2d8uA3 LEU 24 HB3 0.02 0.03 0.00 -0.04 1.64 1.65 2d8uA3 LEU 24 HG 0.14 0.03 -0.08 -0.04 1.64 1.69 2d8uA3 LEU 24 HD13 0.12 0.03 -0.41 -0.04 0.93 0.63 2d8uA3 LEU 24 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 2d8uA3 THR 25 H -0.04 0.01 0.21 -0.55 8.28 7.91 2d8uA3 THR 25 HA -0.01 0.14 0.36 -0.75 4.39 4.13 2d8uA3 THR 25 HB -0.01 -0.25 0.21 -0.04 4.32 4.22 2d8uA3 THR 25 HG23 0.00 0.07 -0.11 -0.04 1.22 1.13 2d8uA3 CYS 26 H -0.02 -0.05 -0.12 -0.55 8.50 7.76 2d8uA3 CYS 26 HA 0.00 0.16 0.43 -0.75 4.58 4.42 2d8uA3 CYS 26 HB2 0.03 0.07 -0.01 -0.04 2.97 3.02 2d8uA3 CYS 26 HB3 0.04 -0.00 0.01 -0.04 2.97 2.98 2d8uA3 GLU 27 H -0.10 -0.16 -1.02 -0.55 8.60 6.77 2d8uA3 GLU 27 HA -0.11 0.15 0.25 -0.75 4.29 3.82 2d8uA3 GLU 27 HB2 0.03 0.20 0.03 -0.04 2.09 2.30 2d8uA3 GLU 27 HB3 0.10 -0.09 0.19 -0.04 1.99 2.16 2d8uA3 GLU 27 HG2 0.08 -0.06 0.05 -0.04 2.34 2.37 2d8uA3 GLU 27 HG3 0.02 0.23 -0.20 -0.04 2.34 2.35 2d8uA3 VAL 28 H -0.33 -0.04 -0.20 -0.55 8.24 7.13 2d8uA3 VAL 28 HA -0.01 0.29 0.80 -0.75 4.13 4.45 2d8uA3 VAL 28 HB -0.01 0.06 -0.06 -0.04 2.12 2.07 2d8uA3 VAL 28 HG13 0.01 0.08 -0.44 -0.04 0.97 0.57 2d8uA3 VAL 28 HG23 -0.07 -0.06 -0.12 -0.04 0.95 0.66 2d8uA3 PRO 29 HA 0.04 -0.08 0.63 -0.51 4.44 4.51 2d8uA3 PRO 29 HB2 0.09 0.03 0.07 -0.04 2.28 2.43 2d8uA3 PRO 29 HB3 0.29 0.04 0.09 -0.04 2.02 2.40 2d8uA3 PRO 29 HG2 0.07 0.02 0.12 -0.04 2.03 2.20 2d8uA3 PRO 29 HG3 0.12 0.08 0.07 -0.04 2.03 2.26 2d8uA3 PRO 29 HD2 0.06 0.12 0.19 -0.04 3.68 4.01 2d8uA3 PRO 29 HD3 0.23 0.21 0.10 -0.04 3.65 4.15 2d8uA3 THR 30 H -0.16 0.10 0.39 -0.55 8.28 8.07 2d8uA3 THR 30 HA -0.03 0.15 0.98 -0.75 4.39 4.74 2d8uA3 THR 30 HB -0.21 0.05 -0.07 -0.04 4.32 4.05 2d8uA3 THR 30 HG23 -0.48 -0.01 -0.01 -0.04 1.22 0.68 2d8uA3 CYS 31 H -0.02 0.09 0.21 -0.55 8.50 8.23 2d8uA3 CYS 31 HA -0.06 -0.16 0.58 -0.75 4.58 4.18 2d8uA3 CYS 31 HB2 -0.19 0.05 0.21 -0.04 2.97 3.01 2d8uA3 CYS 31 HB3 -0.14 0.22 0.15 -0.04 2.97 3.15 2d8uA3 SER 32 H -0.08 0.24 0.22 -0.55 8.46 8.30 2d8uA3 SER 32 HA -0.08 0.19 0.66 -0.75 4.49 4.50 2d8uA3 SER 32 HB2 -0.07 0.07 0.15 -0.04 3.95 4.06 2d8uA3 SER 32 HB3 -0.05 0.03 0.05 -0.04 3.93 3.92 2d8uA3 MET 33 H -0.10 -0.05 -0.35 -0.55 8.47 7.43 2d8uA3 MET 33 HA -0.02 0.25 0.70 -0.75 4.52 4.69 2d8uA3 MET 33 HB2 -0.13 -0.05 0.02 -0.04 2.15 1.95 2d8uA3 MET 33 HB3 0.19 0.14 0.03 -0.04 2.03 2.34 2d8uA3 MET 33 HG2 -0.12 -0.17 -0.00 -0.04 2.63 2.30 2d8uA3 MET 33 HG3 -0.07 0.08 0.00 -0.04 2.56 2.53 2d8uA3 MET 33 HE3 -0.02 -0.01 -0.20 -0.04 2.10 1.83 2d8uA3 CYS 34 H 0.03 -0.02 -0.19 -0.55 8.50 7.77 2d8uA3 CYS 34 HA 0.16 0.36 0.13 -0.75 4.58 4.48 2d8uA3 CYS 34 HB2 0.15 0.03 0.04 -0.04 2.97 3.15 2d8uA3 CYS 34 HB3 0.29 -0.11 -0.03 -0.04 2.97 3.07 2d8uA3 LYS 35 H -0.01 0.09 -0.29 -0.55 8.42 7.66 2d8uA3 LYS 35 HA 0.06 0.24 0.30 -0.75 4.32 4.17 2d8uA3 LYS 35 HB2 -0.07 -0.04 0.04 -0.04 1.87 1.76 2d8uA3 LYS 35 HB3 -0.10 -0.02 -0.01 -0.04 1.79 1.62 2d8uA3 LYS 35 HG2 -0.01 0.18 0.03 -0.04 1.46 1.61 2d8uA3 LYS 35 HG3 -0.06 -0.13 -0.05 -0.04 1.46 1.18 2d8uA3 LYS 35 HD2 -0.06 0.09 -0.48 -0.04 1.69 1.20 2d8uA3 LYS 35 HD3 -0.03 0.07 -0.04 -0.04 1.68 1.63 2d8uA3 LYS 35 HE2 -0.05 -0.08 -0.03 -0.04 2.99 2.78 2d8uA3 LYS 35 HE3 -0.09 -0.05 -0.08 -0.04 2.99 2.73 2d8uA3 VAL 36 H -0.22 0.06 -0.37 -0.55 8.24 7.16 2d8uA3 VAL 36 HA -0.21 0.14 0.48 -0.75 4.13 3.79 2d8uA3 VAL 36 HB -0.86 0.01 0.01 -0.04 2.12 1.25 2d8uA3 VAL 36 HG13 -0.25 -0.02 0.01 -0.04 0.97 0.68 2d8uA3 VAL 36 HG23 -1.30 0.03 0.03 -0.04 0.95 -0.33 2d8uA3 PHE 37 H -0.22 0.18 -0.46 -0.55 8.34 7.28 2d8uA3 PHE 37 HA 0.03 0.18 0.84 -0.75 4.62 4.92 2d8uA3 PHE 37 HB2 0.05 0.02 0.24 -0.04 3.15 3.42 2d8uA3 PHE 37 HB3 0.03 -0.04 0.12 -0.04 3.06 3.12 2d8uA3 PHE 37 HD2 0.02 0.08 -0.05 -0.04 7.28 7.28 2d8uA3 PHE 37 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 2d8uA3 PHE 37 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 2d8uA3 GLY 38 H 0.09 0.28 -0.30 -0.55 8.43 7.96 2d8uA3 GLY 38 HA2 0.08 0.05 0.43 -0.51 4.01 4.06 2d8uA3 GLY 38 HA3 0.10 -0.25 0.48 -0.51 4.01 3.83 2d8uA3 ILE 39 H -0.00 -0.02 0.10 -0.55 8.25 7.78 2d8uA3 ILE 39 HA -0.03 0.27 0.85 -0.75 4.18 4.52 2d8uA3 ILE 39 HB -0.10 0.04 0.08 -0.04 1.89 1.86 2d8uA3 ILE 39 HG12 -0.49 0.01 -0.40 -0.04 1.49 0.57 2d8uA3 ILE 39 HG13 -0.25 0.05 -0.06 -0.04 1.21 0.90 2d8uA3 ILE 39 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.78 2d8uA3 ILE 39 HD13 -0.20 -0.05 0.03 -0.04 0.88 0.61 2d8uA3 HIS 40 H -0.01 -0.03 -0.13 -0.55 8.41 7.69 2d8uA3 HIS 40 HA -0.02 0.05 0.35 -0.75 4.63 4.25 2d8uA3 HIS 40 HB2 -0.03 -0.04 -0.14 -0.04 3.26 3.01 2d8uA3 HIS 40 HB3 -0.04 -0.02 0.01 -0.04 3.20 3.11 2d8uA3 HIS 40 HD2 -0.04 -0.02 -0.08 -0.04 6.97 6.78 2d8uA3 HIS 40 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 2d8uA3 LYS 41 H -0.00 0.58 0.26 -0.55 8.42 8.71 2d8uA3 LYS 41 HA 0.01 0.29 0.81 -0.75 4.32 4.68 2d8uA3 LYS 41 HB2 -0.00 -0.05 0.11 -0.04 1.87 1.89 2d8uA3 LYS 41 HB3 0.00 0.05 -0.02 -0.04 1.79 1.79 2d8uA3 LYS 41 HG2 0.01 -0.09 -0.44 -0.04 1.46 0.90 2d8uA3 LYS 41 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.34 2d8uA3 LYS 41 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2d8uA3 LYS 41 HD3 0.00 0.30 -0.06 -0.04 1.68 1.88 2d8uA3 LYS 41 HE2 0.03 0.08 0.00 -0.04 2.99 3.07 2d8uA3 LYS 41 HE3 0.04 -0.04 -0.13 -0.04 2.99 2.82 2d8uA3 ALA 42 H -0.00 0.12 0.12 -0.55 8.40 8.09 2d8uA3 ALA 42 HA -0.00 0.21 0.57 -0.75 4.34 4.36 2d8uA3 ALA 42 HB3 -0.00 0.01 0.17 -0.04 1.41 1.54 2d8uA3 CYS 43 H 0.01 0.31 -1.12 -0.55 8.50 7.16 2d8uA3 CYS 43 HA 0.00 0.20 0.86 -0.75 4.58 4.89 2d8uA3 CYS 43 HB2 0.06 0.09 -0.22 -0.04 2.97 2.86 2d8uA3 CYS 43 HB3 -0.01 -0.24 0.05 -0.04 2.97 2.73 2d8uA3 GLU 44 H -0.04 -0.10 0.14 -0.55 8.60 8.05 2d8uA3 GLU 44 HA -0.03 0.26 0.87 -0.75 4.29 4.64 2d8uA3 GLU 44 HB2 -0.02 -0.15 0.11 -0.04 2.09 1.99 2d8uA3 GLU 44 HB3 -0.02 0.08 0.01 -0.04 1.99 2.02 2d8uA3 GLU 44 HG2 -0.02 0.13 0.06 -0.04 2.34 2.47 2d8uA3 GLU 44 HG3 -0.02 0.02 -0.22 -0.04 2.34 2.08 2d8uA3 VAL 45 H -0.04 0.21 0.10 -0.55 8.24 7.96 2d8uA3 VAL 45 HA -0.07 0.24 0.90 -0.75 4.13 4.44 2d8uA3 VAL 45 HB -0.04 0.01 -0.02 -0.04 2.12 2.03 2d8uA3 VAL 45 HG13 -0.12 -0.03 -0.18 -0.04 0.97 0.60 2d8uA3 VAL 45 HG23 -0.04 0.01 0.00 -0.04 0.95 0.88 2d8uA3 ALA 46 H 0.07 0.73 0.38 -0.55 8.40 9.04 2d8uA3 ALA 46 HA 0.05 0.19 0.80 -0.75 4.34 4.62 2d8uA3 ALA 46 HB3 0.10 0.08 -0.22 -0.04 1.41 1.33 2d8uA3 PRO 47 HA 0.04 0.09 0.53 -0.51 4.44 4.59 2d8uA3 PRO 47 HB2 0.03 -0.06 0.10 -0.04 2.28 2.32 2d8uA3 PRO 47 HB3 0.04 0.10 0.13 -0.04 2.02 2.25 2d8uA3 PRO 47 HG2 0.11 -0.28 0.15 -0.04 2.03 1.98 2d8uA3 PRO 47 HG3 0.11 0.11 0.10 -0.04 2.03 2.31 2d8uA3 PRO 47 HD2 0.10 0.37 0.23 -0.04 3.68 4.34 2d8uA3 PRO 47 HD3 0.07 0.16 0.19 -0.04 3.65 4.03 2d8uA3 LEU 48 H 0.04 0.24 0.28 -0.55 8.37 8.38 2d8uA3 LEU 48 HA -0.03 0.07 0.25 -0.75 4.35 3.88 2d8uA3 LEU 48 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 2d8uA3 LEU 48 HB3 -0.02 0.07 -0.08 -0.04 1.64 1.58 2d8uA3 LEU 48 HG 0.02 0.09 -0.15 -0.04 1.64 1.57 2d8uA3 LEU 48 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2d8uA3 LEU 48 HD23 0.10 0.06 -0.26 -0.04 0.89 0.75 2d8uA3 GLN 49 H 0.00 -0.03 -0.52 -0.55 8.47 7.38 2d8uA3 GLN 49 HA -0.02 0.04 0.31 -0.75 4.36 3.94 2d8uA3 GLN 49 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 2d8uA3 GLN 49 HB3 -0.01 -0.14 0.09 -0.04 2.02 1.93 2d8uA3 GLN 49 HG2 -0.02 0.03 0.00 -0.04 2.40 2.36 2d8uA3 GLN 49 HG3 -0.03 -0.01 -0.00 -0.04 2.39 2.31 2d8uA3 GLN 49 HE21 -0.05 -0.00 -0.17 -0.04 6.97 6.71 2d8uA3 GLN 49 HE22 -0.03 0.02 -0.25 -0.04 7.69 7.38 2d8uA3 SER 50 H 0.01 0.08 -0.06 -0.55 8.46 7.95 2d8uA3 SER 50 HA -0.01 0.26 0.79 -0.75 4.49 4.77 2d8uA3 SER 50 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 2d8uA3 SER 50 HB3 -0.03 0.04 -0.08 -0.04 3.93 3.83 2d8uA3 VAL 51 H 0.01 0.42 -0.25 -0.55 8.24 7.88 2d8uA3 VAL 51 HA 0.07 -0.07 0.01 -0.75 4.13 3.38 2d8uA3 VAL 51 HB 0.00 0.07 -0.12 -0.04 2.12 2.04 2d8uA3 VAL 51 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.92 2d8uA3 VAL 51 HG23 -0.20 0.03 -0.16 -0.04 0.95 0.57 2d8uA3 PHE 52 H 0.19 -0.04 -0.28 -0.55 8.34 7.66 2d8uA3 PHE 52 HA 0.00 0.17 0.54 -0.75 4.62 4.58 2d8uA3 PHE 52 HB2 -0.00 -0.02 -0.00 -0.04 3.15 3.09 2d8uA3 PHE 52 HB3 0.00 -0.07 -0.02 -0.04 3.06 2.93 2d8uA3 PHE 52 HD2 -0.00 0.04 -0.05 -0.04 7.28 7.23 2d8uA3 PHE 52 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 2d8uA3 PHE 52 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 2d8uA3 GLN 53 H -0.63 0.24 0.11 -0.55 8.47 7.65 2d8uA3 GLN 53 HA -0.13 0.06 0.82 -0.75 4.36 4.36 2d8uA3 GLN 53 HB2 -0.06 0.11 -0.22 -0.04 2.15 1.94 2d8uA3 GLN 53 HB3 -0.14 0.04 0.13 -0.04 2.02 2.00 2d8uA3 GLN 53 HG2 -0.05 0.03 -0.05 -0.04 2.40 2.29 2d8uA3 GLN 53 HG3 -0.09 -0.09 -0.15 -0.04 2.39 2.02 2d8uA3 GLN 53 HE21 -0.03 0.05 0.06 -0.04 6.97 7.01 2d8uA3 GLN 53 HE22 -0.06 -0.26 0.05 -0.04 7.69 7.38 2d8uA3 GLY 54 H -0.14 0.09 0.02 -0.55 8.43 7.85 2d8uA3 GLY 54 HA2 -0.17 0.24 0.72 -0.51 4.01 4.29 2d8uA3 GLY 54 HA3 -0.18 0.06 0.31 -0.51 4.01 3.69 2d8uA3 GLN 55 H -0.07 0.14 -0.01 -0.55 8.47 7.99 2d8uA3 GLN 55 HA -0.03 0.02 0.32 -0.75 4.36 3.92 2d8uA3 GLN 55 HB2 -0.02 0.06 0.18 -0.04 2.15 2.32 2d8uA3 GLN 55 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.97 2d8uA3 GLN 55 HG2 -0.04 -0.10 -0.47 -0.04 2.40 1.75 2d8uA3 GLN 55 HG3 -0.02 0.24 -0.11 -0.04 2.39 2.46 2d8uA3 GLN 55 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.88 2d8uA3 GLN 55 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2d8uA3 LYS 56 H -0.02 -0.14 -0.36 -0.55 8.42 7.35 2d8uA3 LYS 56 HA 0.01 0.23 0.72 -0.75 4.32 4.53 2d8uA3 LYS 56 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 2d8uA3 LYS 56 HB3 0.03 0.04 -0.04 -0.04 1.79 1.78 2d8uA3 LYS 56 HG2 0.02 0.05 -0.30 -0.04 1.46 1.18 2d8uA3 LYS 56 HG3 0.05 0.01 -0.10 -0.04 1.46 1.38 2d8uA3 LYS 56 HD2 -0.01 -0.24 -0.05 -0.04 1.69 1.35 2d8uA3 LYS 56 HD3 0.03 0.08 -0.03 -0.04 1.68 1.73 2d8uA3 LYS 56 HE2 0.16 0.03 -0.07 -0.04 2.99 3.07 2d8uA3 LYS 56 HE3 0.11 0.07 -0.08 -0.04 2.99 3.05 2d8uA3 THR 57 H -0.01 -0.11 -0.07 -0.55 8.28 7.55 2d8uA3 THR 57 HA -0.00 0.07 0.48 -0.75 4.39 4.18 2d8uA3 THR 57 HB -0.01 0.04 -0.03 -0.04 4.32 4.28 2d8uA3 THR 57 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 2d8uA3 GLU 58 H -0.01 0.07 0.13 -0.55 8.60 8.25 2d8uA3 GLU 58 HA -0.00 0.02 0.34 -0.75 4.29 3.90 2d8uA3 GLU 58 HB2 -0.00 0.02 0.16 -0.04 2.09 2.23 2d8uA3 GLU 58 HB3 -0.01 0.01 0.18 -0.04 1.99 2.13 2d8uA3 GLU 58 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 2d8uA3 GLU 58 HG3 -0.00 -0.15 -0.13 -0.04 2.34 2.02 2d8uA3 SER 59 H -0.00 0.11 0.12 -0.55 8.46 8.14 2d8uA3 SER 59 HA -0.01 0.13 0.51 -0.75 4.49 4.36 2d8uA3 SER 59 HB2 -0.00 -0.02 0.19 -0.04 3.95 4.08 2d8uA3 SER 59 HB3 -0.00 0.11 0.12 -0.04 3.93 4.11 2d8uA3 GLY 60 H -0.00 0.40 -0.89 -0.55 8.43 7.39 2d8uA3 GLY 60 HA2 0.00 0.24 0.91 -0.51 4.01 4.65 2d8uA3 GLY 60 HA3 0.00 -0.06 0.20 -0.51 4.01 3.65 2d8uA3 PRO 61 HA -0.00 0.09 0.41 -0.51 4.44 4.44 2d8uA3 PRO 61 HB2 0.00 0.02 0.10 -0.04 2.28 2.36 2d8uA3 PRO 61 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2d8uA3 PRO 61 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 2d8uA3 PRO 61 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 2d8uA3 PRO 61 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 2d8uA3 PRO 61 HD3 -0.00 0.20 -0.02 -0.04 3.65 3.79 2d8uA3 SER 62 H 0.00 0.30 0.32 -0.55 8.46 8.55 2d8uA3 SER 62 HA 0.01 -0.04 0.41 -0.75 4.49 4.11 2d8uA3 SER 62 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 2d8uA3 SER 62 HB3 0.01 0.00 0.14 -0.04 3.93 4.05 2d8uA3 SER 63 H 0.01 0.03 0.18 -0.55 8.46 8.14 2d8uA3 SER 63 HA 0.01 0.17 0.63 -0.75 4.49 4.55 2d8uA3 SER 63 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 2d8uA3 SER 63 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2d8uA3 GLY 64 H 0.01 0.23 0.06 -0.55 8.43 8.18 2d8uA3 GLY 64 HA2 0.02 0.13 0.29 -0.51 4.01 3.93 2d8uA3 GLY 64 HA3 0.02 0.13 0.16 -0.51 4.01 3.81