============================================================================= 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. PHE 5 1.000 0.187 -21.374 21.254 -99.200 -91.000 HIS 39 0.900 -4.490 -12.028 11.122 -99.200 -91.000 TYR 42 0.840 -3.138 -20.455 6.773 -99.200 -91.000 HIS 46 0.900 2.628 -8.649 13.003 -99.200 -91.000 TYR 47 0.840 4.543 -15.227 10.894 -99.200 -91.000 PHE 49 1.000 6.390 -12.577 4.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xjhA19 MET 1 HA 0.01 -0.06 0.18 -0.75 4.52 3.90 1xjhA19 MET 1 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 1xjhA19 MET 1 HB3 0.01 0.02 0.01 -0.04 2.03 2.03 1xjhA19 MET 1 HG2 0.01 0.03 0.00 -0.04 2.63 2.63 1xjhA19 MET 1 HG3 0.01 -0.10 -0.00 -0.04 2.56 2.42 1xjhA19 MET 1 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.03 1xjhA19 ASP 2 H 0.01 0.09 0.01 -0.55 8.40 7.96 1xjhA19 ASP 2 HA 0.01 0.20 0.76 -0.75 4.63 4.85 1xjhA19 ASP 2 HB2 0.01 0.07 -0.13 -0.04 2.71 2.61 1xjhA19 ASP 2 HB3 0.01 -0.03 0.12 -0.04 2.70 2.75 1xjhA19 VAL 3 H 0.03 0.31 -0.03 -0.55 8.24 8.00 1xjhA19 VAL 3 HA 0.04 0.13 0.58 -0.75 4.13 4.13 1xjhA19 VAL 3 HB 0.03 0.06 -0.19 -0.04 2.12 1.98 1xjhA19 VAL 3 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1xjhA19 VAL 3 HG23 0.09 -0.00 0.02 -0.04 0.95 1.02 1xjhA19 GLU 4 H 0.07 0.18 -0.03 -0.55 8.60 8.27 1xjhA19 GLU 4 HA 0.06 0.17 0.70 -0.75 4.29 4.47 1xjhA19 GLU 4 HB2 0.03 0.04 -0.17 -0.04 2.09 1.96 1xjhA19 GLU 4 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 1xjhA19 GLU 4 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1xjhA19 GLU 4 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 1xjhA19 PHE 5 H 0.20 0.13 -0.06 -0.55 8.34 8.05 1xjhA19 PHE 5 HA 0.01 0.05 0.48 -0.75 4.62 4.41 1xjhA19 PHE 5 HB2 0.01 -0.01 0.07 -0.04 3.15 3.18 1xjhA19 PHE 5 HB3 0.01 0.01 0.06 -0.04 3.06 3.10 1xjhA19 PHE 5 HD2 0.01 -0.01 -0.10 -0.04 7.28 7.14 1xjhA19 PHE 5 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1xjhA19 PHE 5 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 1xjhA19 LYS 6 H -0.80 0.28 0.23 -0.55 8.42 7.57 1xjhA19 LYS 6 HA -0.29 0.06 0.45 -0.75 4.32 3.78 1xjhA19 LYS 6 HB2 -0.10 -0.13 0.13 -0.04 1.87 1.73 1xjhA19 LYS 6 HB3 -0.09 0.16 -0.09 -0.04 1.79 1.73 1xjhA19 LYS 6 HG2 -0.11 0.12 -0.14 -0.04 1.46 1.29 1xjhA19 LYS 6 HG3 -0.16 0.02 -0.30 -0.04 1.46 0.97 1xjhA19 LYS 6 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 1xjhA19 LYS 6 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.54 1xjhA19 LYS 6 HE2 -0.06 0.25 -0.05 -0.04 2.99 3.09 1xjhA19 LYS 6 HE3 -0.04 -0.14 0.02 -0.04 2.99 2.79 1xjhA19 CYS 7 H -0.12 0.14 0.13 -0.55 8.50 8.10 1xjhA19 CYS 7 HA -0.11 0.07 0.48 -0.75 4.58 4.27 1xjhA19 CYS 7 HB2 0.05 0.07 0.15 -0.04 2.97 3.20 1xjhA19 CYS 7 HB3 0.08 0.02 0.21 -0.04 2.97 3.24 1xjhA19 THR 8 H -0.07 0.17 0.23 -0.55 8.28 8.06 1xjhA19 THR 8 HA -0.08 0.16 0.40 -0.75 4.39 4.12 1xjhA19 THR 8 HB -0.04 0.05 0.13 -0.04 4.32 4.42 1xjhA19 THR 8 HG23 -0.05 0.02 0.10 -0.04 1.22 1.25 1xjhA19 CYS 9 H -0.02 -0.12 -0.29 -0.55 8.50 7.52 1xjhA19 CYS 9 HA -0.09 0.26 0.79 -0.75 4.58 4.79 1xjhA19 CYS 9 HB2 -0.21 0.02 0.08 -0.04 2.97 2.83 1xjhA19 CYS 9 HB3 -0.14 0.07 -0.12 -0.04 2.97 2.74 1xjhA19 SER 10 H -0.00 -0.06 -0.13 -0.55 8.46 7.73 1xjhA19 SER 10 HA 0.03 0.04 0.30 -0.75 4.49 4.11 1xjhA19 SER 10 HB2 -0.09 0.15 -0.05 -0.04 3.95 3.92 1xjhA19 SER 10 HB3 -0.10 -0.12 0.19 -0.04 3.93 3.86 1xjhA19 ARG 11 H -0.44 0.22 0.15 -0.55 8.46 7.84 1xjhA19 ARG 11 HA -1.18 0.03 0.35 -0.75 4.34 2.78 1xjhA19 ARG 11 HB2 -0.70 0.03 0.16 -0.04 1.90 1.34 1xjhA19 ARG 11 HB3 -0.28 0.07 0.05 -0.04 1.80 1.59 1xjhA19 ARG 11 HG2 -0.10 -0.01 -0.07 -0.04 1.67 1.45 1xjhA19 ARG 11 HG3 -0.62 -0.04 0.04 -0.04 1.67 1.00 1xjhA19 ARG 11 HD2 -0.87 0.13 0.03 -0.04 3.22 2.47 1xjhA19 ARG 11 HD3 -0.27 -0.01 0.08 -0.04 3.22 2.97 1xjhA19 GLU 12 H -0.17 0.10 -0.29 -0.55 8.60 7.70 1xjhA19 GLU 12 HA -0.03 0.05 0.33 -0.75 4.29 3.88 1xjhA19 GLU 12 HB2 -0.07 -0.02 0.09 -0.04 2.09 2.05 1xjhA19 GLU 12 HB3 -0.08 0.17 0.08 -0.04 1.99 2.12 1xjhA19 GLU 12 HG2 -0.05 0.01 -0.12 -0.04 2.34 2.14 1xjhA19 GLU 12 HG3 -0.04 0.00 0.05 -0.04 2.34 2.32 1xjhA19 ARG 13 H -0.10 0.41 -0.25 -0.55 8.46 7.97 1xjhA19 ARG 13 HA -0.06 0.11 0.50 -0.75 4.34 4.13 1xjhA19 ARG 13 HB2 -0.13 0.03 0.02 -0.04 1.90 1.78 1xjhA19 ARG 13 HB3 -0.15 -0.02 -0.06 -0.04 1.80 1.53 1xjhA19 ARG 13 HG2 -0.22 0.03 0.02 -0.04 1.67 1.47 1xjhA19 ARG 13 HG3 -0.21 0.10 0.04 -0.04 1.67 1.55 1xjhA19 ARG 13 HD2 -0.90 -0.10 -0.02 -0.04 3.22 2.15 1xjhA19 ARG 13 HD3 -1.13 0.00 -0.02 -0.04 3.22 2.03 1xjhA19 CYS 14 H 0.04 0.20 -0.22 -0.55 8.50 7.96 1xjhA19 CYS 14 HA 0.15 0.06 0.38 -0.75 4.58 4.40 1xjhA19 CYS 14 HB2 0.19 0.10 0.06 -0.04 2.97 3.28 1xjhA19 CYS 14 HB3 0.40 0.01 -0.10 -0.04 2.97 3.24 1xjhA19 ALA 15 H 0.09 0.59 -0.17 -0.55 8.40 8.37 1xjhA19 ALA 15 HA -0.44 -0.00 0.34 -0.75 4.34 3.48 1xjhA19 ALA 15 HB3 0.07 0.03 0.02 -0.04 1.41 1.49 1xjhA19 ASP 16 H -0.03 0.54 -0.15 -0.55 8.40 8.21 1xjhA19 ASP 16 HA -0.04 -0.01 0.45 -0.75 4.63 4.28 1xjhA19 ASP 16 HB2 -0.03 0.07 0.12 -0.04 2.71 2.83 1xjhA19 ASP 16 HB3 -0.02 0.06 0.17 -0.04 2.70 2.87 1xjhA19 ALA 17 H 0.01 0.53 -0.14 -0.55 8.40 8.25 1xjhA19 ALA 17 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1xjhA19 ALA 17 HB3 0.07 -0.00 0.08 -0.04 1.41 1.52 1xjhA19 LEU 18 H -0.12 0.38 -0.35 -0.55 8.37 7.74 1xjhA19 LEU 18 HA -0.09 0.03 0.51 -0.75 4.35 4.04 1xjhA19 LEU 18 HB2 -0.30 -0.05 0.01 -0.04 1.64 1.26 1xjhA19 LEU 18 HB3 -0.38 0.12 0.16 -0.04 1.64 1.50 1xjhA19 LEU 18 HG -0.23 0.05 -0.26 -0.04 1.64 1.16 1xjhA19 LEU 18 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 1xjhA19 LEU 18 HD23 -0.72 -0.03 -0.11 -0.04 0.89 -0.02 1xjhA19 LYS 19 H -0.11 0.54 -0.01 -0.55 8.42 8.28 1xjhA19 LYS 19 HA -0.07 -0.00 0.31 -0.75 4.32 3.81 1xjhA19 LYS 19 HB2 -0.05 -0.03 0.09 -0.04 1.87 1.84 1xjhA19 LYS 19 HB3 -0.07 0.05 0.14 -0.04 1.79 1.87 1xjhA19 LYS 19 HG2 -0.04 -0.14 0.05 -0.04 1.46 1.29 1xjhA19 LYS 19 HG3 -0.04 0.20 -0.02 -0.04 1.46 1.57 1xjhA19 LYS 19 HD2 -0.03 0.03 -0.18 -0.04 1.69 1.48 1xjhA19 LYS 19 HD3 -0.03 -0.08 -0.01 -0.04 1.68 1.52 1xjhA19 LYS 19 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 1xjhA19 LYS 19 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1xjhA19 THR 20 H -0.04 0.25 -0.46 -0.55 8.28 7.49 1xjhA19 THR 20 HA -0.02 0.05 0.51 -0.75 4.39 4.18 1xjhA19 THR 20 HB -0.01 -0.07 0.06 -0.04 4.32 4.27 1xjhA19 THR 20 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 1xjhA19 LEU 21 H -0.03 0.33 -0.31 -0.55 8.37 7.81 1xjhA19 LEU 21 HA -0.01 0.03 0.47 -0.75 4.35 4.08 1xjhA19 LEU 21 HB2 -0.03 0.11 0.04 -0.04 1.64 1.72 1xjhA19 LEU 21 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.55 1xjhA19 LEU 21 HG -0.03 0.15 0.13 -0.04 1.64 1.85 1xjhA19 LEU 21 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.85 1xjhA19 LEU 21 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 1xjhA19 PRO 22 HA -0.01 0.12 0.43 -0.51 4.44 4.46 1xjhA19 PRO 22 HB2 -0.01 -0.19 0.06 -0.04 2.28 2.10 1xjhA19 PRO 22 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1xjhA19 PRO 22 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 1xjhA19 PRO 22 HG3 -0.01 0.11 0.11 -0.04 2.03 2.21 1xjhA19 PRO 22 HD2 -0.01 0.05 0.20 -0.04 3.68 3.87 1xjhA19 PRO 22 HD3 -0.01 0.20 0.24 -0.04 3.65 4.04 1xjhA19 ASP 23 H -0.01 0.20 0.19 -0.55 8.40 8.24 1xjhA19 ASP 23 HA -0.01 0.16 0.37 -0.75 4.63 4.39 1xjhA19 ASP 23 HB2 -0.01 0.12 0.17 -0.04 2.71 2.95 1xjhA19 ASP 23 HB3 -0.01 -0.05 0.14 -0.04 2.70 2.74 1xjhA19 GLU 24 H -0.01 0.12 -0.13 -0.55 8.60 8.04 1xjhA19 GLU 24 HA -0.00 0.07 0.38 -0.75 4.29 3.98 1xjhA19 GLU 24 HB2 -0.00 0.05 0.04 -0.04 2.09 2.14 1xjhA19 GLU 24 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 1xjhA19 GLU 24 HG2 -0.00 -0.10 0.01 -0.04 2.34 2.20 1xjhA19 GLU 24 HG3 -0.00 0.06 -0.14 -0.04 2.34 2.22 1xjhA19 GLU 25 H -0.01 0.21 -0.43 -0.55 8.60 7.83 1xjhA19 GLU 25 HA -0.00 0.06 0.46 -0.75 4.29 4.05 1xjhA19 GLU 25 HB2 -0.01 0.12 0.09 -0.04 2.09 2.25 1xjhA19 GLU 25 HB3 -0.00 0.04 -0.06 -0.04 1.99 1.92 1xjhA19 GLU 25 HG2 -0.00 -0.06 -0.00 -0.04 2.34 2.24 1xjhA19 GLU 25 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 1xjhA19 VAL 26 H -0.01 0.35 -0.23 -0.55 8.24 7.80 1xjhA19 VAL 26 HA -0.01 0.06 0.53 -0.75 4.13 3.95 1xjhA19 VAL 26 HB -0.02 0.12 0.11 -0.04 2.12 2.29 1xjhA19 VAL 26 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 1xjhA19 VAL 26 HG23 -0.04 0.05 -0.09 -0.04 0.95 0.83 1xjhA19 ASP 27 H -0.00 0.64 0.02 -0.55 8.40 8.51 1xjhA19 ASP 27 HA 0.01 -0.00 0.33 -0.75 4.63 4.21 1xjhA19 ASP 27 HB2 -0.00 0.10 0.06 -0.04 2.71 2.83 1xjhA19 ASP 27 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1xjhA19 SER 28 H 0.00 0.45 -0.29 -0.55 8.46 8.07 1xjhA19 SER 28 HA 0.01 0.04 0.37 -0.75 4.49 4.15 1xjhA19 SER 28 HB2 0.01 -0.02 0.04 -0.04 3.95 3.93 1xjhA19 SER 28 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 1xjhA19 ILE 29 H 0.01 0.33 -0.35 -0.55 8.25 7.69 1xjhA19 ILE 29 HA 0.02 0.07 0.47 -0.75 4.18 3.98 1xjhA19 ILE 29 HB 0.02 0.06 0.02 -0.04 1.89 1.96 1xjhA19 ILE 29 HG12 0.01 0.22 0.14 -0.04 1.49 1.82 1xjhA19 ILE 29 HG13 0.02 -0.04 0.06 -0.04 1.21 1.22 1xjhA19 ILE 29 HG23 0.03 -0.02 0.07 -0.04 0.93 0.97 1xjhA19 ILE 29 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1xjhA19 LEU 30 H 0.02 0.37 -0.22 -0.55 8.37 7.99 1xjhA19 LEU 30 HA 0.02 -0.15 0.46 -0.75 4.35 3.93 1xjhA19 LEU 30 HB2 0.01 0.21 0.11 -0.04 1.64 1.93 1xjhA19 LEU 30 HB3 0.02 -0.02 0.06 -0.04 1.64 1.65 1xjhA19 LEU 30 HG 0.02 0.15 -0.07 -0.04 1.64 1.70 1xjhA19 LEU 30 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 1xjhA19 LEU 30 HD23 0.04 -0.04 -0.28 -0.04 0.89 0.57 1xjhA19 ALA 31 H 0.01 0.33 -0.40 -0.55 8.40 7.80 1xjhA19 ALA 31 HA 0.01 0.06 0.50 -0.75 4.34 4.16 1xjhA19 ALA 31 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 1xjhA19 GLU 32 H 0.01 0.18 -0.37 -0.55 8.60 7.88 1xjhA19 GLU 32 HA 0.01 0.15 0.83 -0.75 4.29 4.52 1xjhA19 GLU 32 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1xjhA19 GLU 32 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1xjhA19 GLU 32 HG2 0.01 0.07 -0.23 -0.04 2.34 2.14 1xjhA19 GLU 32 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 1xjhA19 ASP 33 H 0.02 0.37 0.27 -0.55 8.40 8.51 1xjhA19 ASP 33 HA 0.02 0.16 0.79 -0.75 4.63 4.84 1xjhA19 ASP 33 HB2 0.02 0.01 -0.09 -0.04 2.71 2.61 1xjhA19 ASP 33 HB3 0.03 0.05 0.12 -0.04 2.70 2.86 1xjhA19 GLY 34 H 0.02 0.22 0.28 -0.55 8.43 8.41 1xjhA19 GLY 34 HA2 0.02 0.06 0.47 -0.51 4.01 4.06 1xjhA19 GLY 34 HA3 0.02 0.12 0.60 -0.51 4.01 4.24 1xjhA19 GLU 35 H 0.04 0.22 -0.26 -0.55 8.60 8.05 1xjhA19 GLU 35 HA 0.07 0.12 0.76 -0.75 4.29 4.49 1xjhA19 GLU 35 HB2 0.05 0.00 -0.12 -0.04 2.09 1.98 1xjhA19 GLU 35 HB3 0.06 -0.00 0.07 -0.04 1.99 2.08 1xjhA19 GLU 35 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 1xjhA19 GLU 35 HG3 0.03 0.04 -0.42 -0.04 2.34 1.95 1xjhA19 ILE 36 H 0.13 0.66 0.35 -0.55 8.25 8.84 1xjhA19 ILE 36 HA 0.09 0.14 0.82 -0.75 4.18 4.47 1xjhA19 ILE 36 HB 0.17 -0.07 0.03 -0.04 1.89 1.98 1xjhA19 ILE 36 HG12 0.05 0.08 -0.10 -0.04 1.49 1.48 1xjhA19 ILE 36 HG13 0.07 -0.12 -0.49 -0.04 1.21 0.63 1xjhA19 ILE 36 HG23 0.09 0.02 -0.13 -0.04 0.93 0.86 1xjhA19 ILE 36 HD13 0.02 0.03 -0.07 -0.04 0.88 0.82 1xjhA19 ASP 37 H 0.11 0.23 0.17 -0.55 8.40 8.36 1xjhA19 ASP 37 HA 0.17 0.21 0.97 -0.75 4.63 5.22 1xjhA19 ASP 37 HB2 0.11 -0.00 -0.00 -0.04 2.71 2.77 1xjhA19 ASP 37 HB3 0.09 0.01 0.12 -0.04 2.70 2.88 1xjhA19 MET 38 H 0.24 0.66 0.35 -0.55 8.47 9.17 1xjhA19 MET 38 HA 0.18 0.15 0.85 -0.75 4.52 4.94 1xjhA19 MET 38 HB2 0.26 0.03 -0.28 -0.04 2.15 2.12 1xjhA19 MET 38 HB3 0.43 -0.07 -0.06 -0.04 2.03 2.29 1xjhA19 MET 38 HG2 0.19 0.03 -0.12 -0.04 2.63 2.68 1xjhA19 MET 38 HG3 0.13 0.04 0.06 -0.04 2.56 2.74 1xjhA19 MET 38 HE3 0.03 0.00 -0.13 -0.04 2.10 1.97 1xjhA19 HIS 39 H 0.22 0.21 0.15 -0.55 8.41 8.45 1xjhA19 HIS 39 HA 0.12 0.16 0.80 -0.75 4.63 4.95 1xjhA19 HIS 39 HB2 0.05 0.03 0.02 -0.04 3.26 3.32 1xjhA19 HIS 39 HB3 0.04 -0.01 0.11 -0.04 3.20 3.29 1xjhA19 HIS 39 HD2 -0.00 -0.01 -0.08 -0.04 6.97 6.84 1xjhA19 HIS 39 HE1 0.02 0.12 -0.07 -0.04 7.75 7.78 1xjhA19 CYS 40 H 0.12 0.77 0.09 -0.55 8.50 8.93 1xjhA19 CYS 40 HA 0.11 0.11 0.54 -0.75 4.58 4.58 1xjhA19 CYS 40 HB2 0.30 0.07 -0.12 -0.04 2.97 3.18 1xjhA19 CYS 40 HB3 0.08 -0.04 0.12 -0.04 2.97 3.09 1xjhA19 ASP 41 H -0.32 0.46 0.07 -0.55 8.40 8.07 1xjhA19 ASP 41 HA -0.45 0.11 0.33 -0.75 4.63 3.86 1xjhA19 ASP 41 HB2 -0.46 -0.01 0.07 -0.04 2.71 2.26 1xjhA19 ASP 41 HB3 -0.26 0.06 0.02 -0.04 2.70 2.48 1xjhA19 TYR 42 H -0.25 -0.06 -0.49 -0.55 8.29 6.94 1xjhA19 TYR 42 HA -0.01 0.15 0.40 -0.75 4.56 4.34 1xjhA19 TYR 42 HB2 0.01 -0.15 -0.02 -0.04 3.06 2.86 1xjhA19 TYR 42 HB3 0.00 0.06 -0.03 -0.04 2.98 2.97 1xjhA19 TYR 42 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.06 1xjhA19 TYR 42 HE2 0.00 0.04 -0.09 -0.04 6.85 6.76 1xjhA19 CYS 43 H 0.09 0.03 -0.11 -0.55 8.50 7.95 1xjhA19 CYS 43 HA 0.09 0.25 0.82 -0.75 4.58 4.99 1xjhA19 CYS 43 HB2 0.10 -0.12 0.07 -0.04 2.97 2.98 1xjhA19 CYS 43 HB3 0.08 0.06 0.08 -0.04 2.97 3.15 1xjhA19 GLY 44 H -0.00 0.48 0.22 -0.55 8.43 8.58 1xjhA19 GLY 44 HA2 0.15 0.05 0.29 -0.51 4.01 3.99 1xjhA19 GLY 44 HA3 0.11 0.18 0.75 -0.51 4.01 4.54 1xjhA19 ASN 45 H 0.07 -0.08 0.01 -0.55 8.53 7.99 1xjhA19 ASN 45 HA 0.07 0.18 0.50 -0.75 4.76 4.75 1xjhA19 ASN 45 HB2 0.01 0.01 0.08 -0.04 2.88 2.93 1xjhA19 ASN 45 HB3 -0.08 -0.09 0.06 -0.04 2.79 2.64 1xjhA19 ASN 45 HD21 -0.23 -0.13 0.05 -0.04 7.03 6.68 1xjhA19 ASN 45 HD22 -0.36 0.08 0.10 -0.04 7.74 7.52 1xjhA19 HIS 46 H -0.19 0.27 0.25 -0.55 8.41 8.20 1xjhA19 HIS 46 HA 0.01 0.09 0.78 -0.75 4.63 4.76 1xjhA19 HIS 46 HB2 0.03 0.06 0.06 -0.04 3.26 3.38 1xjhA19 HIS 46 HB3 0.01 0.05 -0.16 -0.04 3.20 3.05 1xjhA19 HIS 46 HD2 -0.10 -0.05 0.02 -0.04 6.97 6.80 1xjhA19 HIS 46 HE1 -0.03 0.01 -0.11 -0.04 7.75 7.58 1xjhA19 TYR 47 H 0.05 0.68 0.39 -0.55 8.29 8.86 1xjhA19 TYR 47 HA -0.37 0.10 0.79 -0.75 4.56 4.34 1xjhA19 TYR 47 HB2 -0.02 0.01 -0.04 -0.04 3.06 2.96 1xjhA19 TYR 47 HB3 -0.44 0.07 0.03 -0.04 2.98 2.60 1xjhA19 TYR 47 HD2 -0.06 0.03 -0.08 -0.04 7.15 7.00 1xjhA19 TYR 47 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1xjhA19 LEU 48 H -0.22 0.17 0.22 -0.55 8.37 8.00 1xjhA19 LEU 48 HA 0.00 0.32 1.11 -0.75 4.35 5.02 1xjhA19 LEU 48 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.55 1xjhA19 LEU 48 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 1xjhA19 LEU 48 HG -0.09 -0.09 -0.18 -0.04 1.64 1.24 1xjhA19 LEU 48 HD13 0.02 0.01 -0.05 -0.04 0.93 0.88 1xjhA19 LEU 48 HD23 0.10 0.02 -0.08 -0.04 0.89 0.90 1xjhA19 PHE 49 H 0.14 0.65 0.37 -0.55 8.34 8.95 1xjhA19 PHE 49 HA 0.02 0.06 0.82 -0.75 4.62 4.77 1xjhA19 PHE 49 HB2 0.03 0.03 0.05 -0.04 3.15 3.22 1xjhA19 PHE 49 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.02 1xjhA19 PHE 49 HD2 0.03 0.01 -0.16 -0.04 7.28 7.12 1xjhA19 PHE 49 HE2 0.02 -0.02 -0.18 -0.04 7.38 7.16 1xjhA19 PHE 49 HZ -0.07 -0.01 -0.18 -0.04 7.32 7.02 1xjhA19 ASN 50 H 0.13 0.07 0.20 -0.55 8.53 8.39 1xjhA19 ASN 50 HA 0.07 0.36 0.98 -0.75 4.76 5.42 1xjhA19 ASN 50 HB2 0.04 0.06 0.25 -0.04 2.88 3.19 1xjhA19 ASN 50 HB3 0.04 0.10 -0.01 -0.04 2.79 2.88 1xjhA19 ASN 50 HD21 0.01 0.10 -0.01 -0.04 7.03 7.09 1xjhA19 ASN 50 HD22 0.01 0.04 0.02 -0.04 7.74 7.76 1xjhA19 ALA 51 H 0.04 0.38 0.24 -0.55 8.40 8.51 1xjhA19 ALA 51 HA 0.03 0.09 0.39 -0.75 4.34 4.11 1xjhA19 ALA 51 HB3 0.02 0.06 0.14 -0.04 1.41 1.59 1xjhA19 MET 52 H 0.03 0.09 -0.14 -0.55 8.47 7.90 1xjhA19 MET 52 HA 0.02 0.15 0.47 -0.75 4.52 4.41 1xjhA19 MET 52 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 1xjhA19 MET 52 HB3 0.02 0.07 0.03 -0.04 2.03 2.11 1xjhA19 MET 52 HG2 0.01 0.06 0.01 -0.04 2.63 2.68 1xjhA19 MET 52 HG3 0.02 -0.06 0.05 -0.04 2.56 2.53 1xjhA19 MET 52 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1xjhA19 ASP 53 H 0.06 0.03 -0.20 -0.55 8.40 7.74 1xjhA19 ASP 53 HA 0.07 0.10 0.44 -0.75 4.63 4.49 1xjhA19 ASP 53 HB2 0.18 0.02 0.22 -0.04 2.71 3.09 1xjhA19 ASP 53 HB3 0.27 0.07 0.03 -0.04 2.70 3.03 1xjhA19 ILE 54 H 0.06 0.54 -0.11 -0.55 8.25 8.20 1xjhA19 ILE 54 HA -0.00 0.03 0.38 -0.75 4.18 3.83 1xjhA19 ILE 54 HB 0.03 0.07 0.07 -0.04 1.89 2.02 1xjhA19 ILE 54 HG12 -0.03 0.02 -0.09 -0.04 1.49 1.36 1xjhA19 ILE 54 HG13 0.05 -0.10 -0.09 -0.04 1.21 1.03 1xjhA19 ILE 54 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 1xjhA19 ILE 54 HD13 0.04 -0.00 -0.26 -0.04 0.88 0.61 1xjhA19 ALA 55 H 0.02 0.42 -0.25 -0.55 8.40 8.05 1xjhA19 ALA 55 HA 0.01 0.04 0.40 -0.75 4.34 4.03 1xjhA19 ALA 55 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 1xjhA19 GLU 56 H 0.02 0.35 -0.32 -0.55 8.60 8.10 1xjhA19 GLU 56 HA 0.01 0.10 0.54 -0.75 4.29 4.18 1xjhA19 GLU 56 HB2 0.02 0.10 0.19 -0.04 2.09 2.36 1xjhA19 GLU 56 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1xjhA19 GLU 56 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1xjhA19 GLU 56 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 1xjhA19 ILE 57 H 0.01 0.59 -0.02 -0.55 8.25 8.29 1xjhA19 ILE 57 HA -0.01 -0.16 0.39 -0.75 4.18 3.65 1xjhA19 ILE 57 HB -0.03 0.09 0.16 -0.04 1.89 2.07 1xjhA19 ILE 57 HG12 -0.03 -0.08 -0.05 -0.04 1.49 1.29 1xjhA19 ILE 57 HG13 0.01 0.07 0.00 -0.04 1.21 1.25 1xjhA19 ILE 57 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.77 1xjhA19 ILE 57 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.60 1xjhA19 ARG 58 H -0.01 0.50 -0.33 -0.55 8.46 8.07 1xjhA19 ARG 58 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1xjhA19 ARG 58 HB2 -0.00 0.13 0.14 -0.04 1.90 2.13 1xjhA19 ARG 58 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.79 1xjhA19 ARG 58 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1xjhA19 ARG 58 HG3 -0.01 0.04 0.01 -0.04 1.67 1.67 1xjhA19 ARG 58 HD2 -0.00 -0.02 -0.18 -0.04 3.22 2.98 1xjhA19 ARG 58 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1xjhA19 ASN 59 H -0.00 0.35 -0.59 -0.55 8.53 7.74 1xjhA19 ASN 59 HA -0.00 0.15 0.77 -0.75 4.76 4.92 1xjhA19 ASN 59 HB2 -0.00 -0.04 0.16 -0.04 2.88 2.96 1xjhA19 ASN 59 HB3 -0.00 -0.00 -0.00 -0.04 2.79 2.75 1xjhA19 ASN 59 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 1xjhA19 ASN 59 HD22 0.00 -0.11 0.02 -0.04 7.74 7.60 1xjhA19 ASN 60 H -0.01 0.37 -0.29 -0.55 8.53 8.04 1xjhA19 ASN 60 HA -0.01 0.04 0.33 -0.75 4.76 4.36 1xjhA19 ASN 60 HB2 -0.01 0.01 -0.08 -0.04 2.88 2.76 1xjhA19 ASN 60 HB3 -0.01 0.15 -0.00 -0.04 2.79 2.88 1xjhA19 ASN 60 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1xjhA19 ASN 60 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 1xjhA19 ALA 61 H -0.01 0.38 -0.15 -0.55 8.40 8.07 1xjhA19 ALA 61 HA -0.01 0.12 0.38 -0.75 4.34 4.08 1xjhA19 ALA 61 HB3 0.00 -0.02 -0.14 -0.04 1.41 1.21 1xjhA19 SER 62 H -0.01 0.03 -0.53 -0.55 8.46 7.40 1xjhA19 SER 62 HA -0.02 0.17 0.42 -0.75 4.49 4.31 1xjhA19 SER 62 HB2 -0.03 0.03 -0.14 -0.04 3.95 3.77 1xjhA19 SER 62 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.79