============================================================================= 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 11.183 -33.912 16.660 -99.200 -91.000 HIS 39 0.900 17.503 -29.639 -3.464 -99.200 -91.000 TYR 42 0.840 19.426 -28.860 10.064 -99.200 -91.000 HIS 46 0.900 12.898 -28.719 -3.876 -99.200 -91.000 TYR 47 0.840 12.771 -23.394 3.400 -99.200 -91.000 PHE 49 1.000 18.016 -19.396 0.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xjhA10 MET 1 HA 0.01 -0.04 0.18 -0.75 4.52 3.92 1xjhA10 MET 1 HB2 0.02 0.02 0.01 -0.04 2.15 2.15 1xjhA10 MET 1 HB3 0.02 -0.15 0.08 -0.04 2.03 1.95 1xjhA10 MET 1 HG2 0.01 0.01 0.05 -0.04 2.63 2.66 1xjhA10 MET 1 HG3 0.01 0.03 0.04 -0.04 2.56 2.60 1xjhA10 MET 1 HE3 0.02 -0.01 0.01 -0.04 2.10 2.08 1xjhA10 ASP 2 H 0.02 0.08 0.06 -0.55 8.40 8.00 1xjhA10 ASP 2 HA 0.02 0.23 0.76 -0.75 4.63 4.88 1xjhA10 ASP 2 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 1xjhA10 ASP 2 HB3 0.01 0.01 0.17 -0.04 2.70 2.85 1xjhA10 VAL 3 H 0.04 0.08 -0.06 -0.55 8.24 7.75 1xjhA10 VAL 3 HA 0.04 0.05 0.42 -0.75 4.13 3.88 1xjhA10 VAL 3 HB 0.06 0.00 -0.02 -0.04 2.12 2.13 1xjhA10 VAL 3 HG13 0.04 0.00 0.02 -0.04 0.97 0.99 1xjhA10 VAL 3 HG23 0.13 0.00 -0.11 -0.04 0.95 0.93 1xjhA10 GLU 4 H 0.04 0.11 0.08 -0.55 8.60 8.28 1xjhA10 GLU 4 HA 0.06 0.16 0.55 -0.75 4.29 4.31 1xjhA10 GLU 4 HB2 0.03 -0.00 0.13 -0.04 2.09 2.21 1xjhA10 GLU 4 HB3 0.02 -0.04 0.19 -0.04 1.99 2.12 1xjhA10 GLU 4 HG2 0.03 0.06 0.01 -0.04 2.34 2.39 1xjhA10 GLU 4 HG3 0.03 0.03 0.05 -0.04 2.34 2.40 1xjhA10 PHE 5 H 0.20 0.52 -0.10 -0.55 8.34 8.40 1xjhA10 PHE 5 HA 0.01 -0.03 0.32 -0.75 4.62 4.17 1xjhA10 PHE 5 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 1xjhA10 PHE 5 HB3 0.01 0.01 0.04 -0.04 3.06 3.09 1xjhA10 PHE 5 HD2 0.01 -0.03 -0.15 -0.04 7.28 7.08 1xjhA10 PHE 5 HE2 0.01 -0.04 -0.07 -0.04 7.38 7.24 1xjhA10 PHE 5 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.21 1xjhA10 LYS 6 H -0.86 0.19 0.19 -0.55 8.42 7.39 1xjhA10 LYS 6 HA -0.08 0.11 0.60 -0.75 4.32 4.20 1xjhA10 LYS 6 HB2 -0.10 0.15 -0.24 -0.04 1.87 1.64 1xjhA10 LYS 6 HB3 -0.14 0.04 0.01 -0.04 1.79 1.66 1xjhA10 LYS 6 HG2 -0.03 -0.19 0.14 -0.04 1.46 1.34 1xjhA10 LYS 6 HG3 -0.01 0.11 0.13 -0.04 1.46 1.65 1xjhA10 LYS 6 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 1xjhA10 LYS 6 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1xjhA10 LYS 6 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1xjhA10 LYS 6 HE3 -0.02 0.13 -0.08 -0.04 2.99 2.98 1xjhA10 CYS 7 H -0.06 0.13 0.13 -0.55 8.50 8.14 1xjhA10 CYS 7 HA -0.05 0.07 0.35 -0.75 4.58 4.20 1xjhA10 CYS 7 HB2 0.04 0.11 0.07 -0.04 2.97 3.15 1xjhA10 CYS 7 HB3 0.00 0.01 0.08 -0.04 2.97 3.02 1xjhA10 THR 8 H -0.12 0.13 0.10 -0.55 8.28 7.85 1xjhA10 THR 8 HA -0.11 0.21 0.57 -0.75 4.39 4.30 1xjhA10 THR 8 HB -0.11 0.02 0.17 -0.04 4.32 4.36 1xjhA10 THR 8 HG23 -0.07 0.03 0.03 -0.04 1.22 1.17 1xjhA10 CYS 9 H -0.05 0.23 -0.88 -0.55 8.50 7.25 1xjhA10 CYS 9 HA -0.00 -0.13 0.29 -0.75 4.58 3.98 1xjhA10 CYS 9 HB2 0.04 0.13 0.02 -0.04 2.97 3.12 1xjhA10 CYS 9 HB3 0.16 0.04 -0.09 -0.04 2.97 3.05 1xjhA10 SER 10 H -0.11 0.13 0.21 -0.55 8.46 8.14 1xjhA10 SER 10 HA -0.04 0.16 0.58 -0.75 4.49 4.43 1xjhA10 SER 10 HB2 -0.06 0.29 -0.02 -0.04 3.95 4.12 1xjhA10 SER 10 HB3 -0.11 -0.07 0.04 -0.04 3.93 3.75 1xjhA10 ARG 11 H -0.19 0.27 0.16 -0.55 8.46 8.14 1xjhA10 ARG 11 HA -0.76 0.08 0.40 -0.75 4.34 3.31 1xjhA10 ARG 11 HB2 -0.07 0.05 0.16 -0.04 1.90 2.00 1xjhA10 ARG 11 HB3 -0.05 0.04 0.07 -0.04 1.80 1.82 1xjhA10 ARG 11 HG2 0.06 -0.01 -0.03 -0.04 1.67 1.65 1xjhA10 ARG 11 HG3 -0.27 0.00 0.05 -0.04 1.67 1.41 1xjhA10 ARG 11 HD2 -0.05 0.01 0.05 -0.04 3.22 3.19 1xjhA10 ARG 11 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1xjhA10 GLU 12 H -0.09 0.09 -0.24 -0.55 8.60 7.81 1xjhA10 GLU 12 HA 0.01 0.11 0.33 -0.75 4.29 3.99 1xjhA10 GLU 12 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.01 1xjhA10 GLU 12 HB3 -0.02 0.10 -0.01 -0.04 1.99 2.02 1xjhA10 GLU 12 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1xjhA10 GLU 12 HG3 -0.02 -0.10 0.04 -0.04 2.34 2.23 1xjhA10 ARG 13 H -0.10 0.20 -0.29 -0.55 8.46 7.72 1xjhA10 ARG 13 HA 0.06 0.14 0.47 -0.75 4.34 4.26 1xjhA10 ARG 13 HB2 -0.09 0.06 0.17 -0.04 1.90 2.00 1xjhA10 ARG 13 HB3 0.17 -0.06 0.02 -0.04 1.80 1.89 1xjhA10 ARG 13 HG2 -0.14 0.06 0.00 -0.04 1.67 1.55 1xjhA10 ARG 13 HG3 -0.14 -0.02 -0.01 -0.04 1.67 1.45 1xjhA10 ARG 13 HD2 -0.32 0.12 -0.09 -0.04 3.22 2.88 1xjhA10 ARG 13 HD3 -1.08 -0.10 -0.07 -0.04 3.22 1.93 1xjhA10 CYS 14 H -0.07 0.29 -0.07 -0.55 8.50 8.09 1xjhA10 CYS 14 HA 0.06 0.02 0.37 -0.75 4.58 4.27 1xjhA10 CYS 14 HB2 0.07 0.12 0.06 -0.04 2.97 3.19 1xjhA10 CYS 14 HB3 0.26 0.03 -0.12 -0.04 2.97 3.10 1xjhA10 ALA 15 H 0.05 0.50 -0.20 -0.55 8.40 8.19 1xjhA10 ALA 15 HA -0.55 0.02 0.37 -0.75 4.34 3.41 1xjhA10 ALA 15 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 1xjhA10 ASP 16 H -0.02 0.37 -0.24 -0.55 8.40 7.96 1xjhA10 ASP 16 HA -0.04 0.07 0.42 -0.75 4.63 4.33 1xjhA10 ASP 16 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 1xjhA10 ASP 16 HB3 0.03 0.10 0.15 -0.04 2.70 2.94 1xjhA10 ALA 17 H -0.02 0.28 -0.23 -0.55 8.40 7.88 1xjhA10 ALA 17 HA -0.03 0.05 0.41 -0.75 4.34 4.02 1xjhA10 ALA 17 HB3 -0.01 0.01 0.12 -0.04 1.41 1.50 1xjhA10 LEU 18 H -0.13 0.34 -0.29 -0.55 8.37 7.74 1xjhA10 LEU 18 HA -0.08 0.02 0.51 -0.75 4.35 4.04 1xjhA10 LEU 18 HB2 -0.26 -0.07 0.03 -0.04 1.64 1.29 1xjhA10 LEU 18 HB3 -0.37 0.11 0.17 -0.04 1.64 1.51 1xjhA10 LEU 18 HG -0.21 0.09 -0.26 -0.04 1.64 1.23 1xjhA10 LEU 18 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.71 1xjhA10 LEU 18 HD23 -0.59 -0.04 -0.07 -0.04 0.89 0.16 1xjhA10 LYS 19 H -0.11 0.48 -0.08 -0.55 8.42 8.15 1xjhA10 LYS 19 HA -0.06 0.01 0.28 -0.75 4.32 3.79 1xjhA10 LYS 19 HB2 -0.07 0.07 0.19 -0.04 1.87 2.03 1xjhA10 LYS 19 HB3 -0.04 0.03 0.03 -0.04 1.79 1.76 1xjhA10 LYS 19 HG2 -0.05 0.06 0.06 -0.04 1.46 1.48 1xjhA10 LYS 19 HG3 -0.04 -0.08 0.03 -0.04 1.46 1.34 1xjhA10 LYS 19 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.62 1xjhA10 LYS 19 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1xjhA10 LYS 19 HE2 -0.04 -0.06 0.05 -0.04 2.99 2.90 1xjhA10 LYS 19 HE3 -0.03 0.09 0.12 -0.04 2.99 3.14 1xjhA10 THR 20 H -0.04 0.24 -0.40 -0.55 8.28 7.53 1xjhA10 THR 20 HA -0.02 0.04 0.44 -0.75 4.39 4.09 1xjhA10 THR 20 HB -0.02 -0.07 0.09 -0.04 4.32 4.28 1xjhA10 THR 20 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 1xjhA10 LEU 21 H -0.04 0.37 -0.38 -0.55 8.37 7.78 1xjhA10 LEU 21 HA -0.02 0.03 0.48 -0.75 4.35 4.09 1xjhA10 LEU 21 HB2 -0.03 0.12 0.03 -0.04 1.64 1.71 1xjhA10 LEU 21 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 1xjhA10 LEU 21 HG -0.03 0.14 0.10 -0.04 1.64 1.81 1xjhA10 LEU 21 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.85 1xjhA10 LEU 21 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 1xjhA10 PRO 22 HA -0.01 0.12 0.46 -0.51 4.44 4.49 1xjhA10 PRO 22 HB2 -0.01 -0.21 0.15 -0.04 2.28 2.17 1xjhA10 PRO 22 HB3 -0.01 0.06 0.14 -0.04 2.02 2.18 1xjhA10 PRO 22 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 1xjhA10 PRO 22 HG3 -0.01 0.11 0.13 -0.04 2.03 2.22 1xjhA10 PRO 22 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1xjhA10 PRO 22 HD3 -0.01 0.20 0.25 -0.04 3.65 4.04 1xjhA10 ASP 23 H -0.01 0.23 0.24 -0.55 8.40 8.32 1xjhA10 ASP 23 HA -0.01 0.13 0.38 -0.75 4.63 4.38 1xjhA10 ASP 23 HB2 -0.01 -0.06 0.15 -0.04 2.71 2.75 1xjhA10 ASP 23 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 1xjhA10 GLU 24 H -0.01 0.08 -0.18 -0.55 8.60 7.96 1xjhA10 GLU 24 HA -0.00 0.12 0.52 -0.75 4.29 4.18 1xjhA10 GLU 24 HB2 -0.00 0.04 0.02 -0.04 2.09 2.11 1xjhA10 GLU 24 HB3 -0.00 0.04 0.07 -0.04 1.99 2.07 1xjhA10 GLU 24 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.23 1xjhA10 GLU 24 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.34 1xjhA10 GLU 25 H -0.00 0.13 -0.28 -0.55 8.60 7.90 1xjhA10 GLU 25 HA 0.00 0.06 0.44 -0.75 4.29 4.04 1xjhA10 GLU 25 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.10 1xjhA10 GLU 25 HB3 -0.00 0.17 0.12 -0.04 1.99 2.23 1xjhA10 GLU 25 HG2 0.00 0.01 -0.13 -0.04 2.34 2.18 1xjhA10 GLU 25 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1xjhA10 VAL 26 H -0.01 0.55 -0.14 -0.55 8.24 8.09 1xjhA10 VAL 26 HA 0.00 0.01 0.36 -0.75 4.13 3.74 1xjhA10 VAL 26 HB -0.01 0.11 0.07 -0.04 2.12 2.25 1xjhA10 VAL 26 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.74 1xjhA10 VAL 26 HG23 -0.02 0.04 -0.11 -0.04 0.95 0.81 1xjhA10 ASP 27 H -0.00 0.41 -0.31 -0.55 8.40 7.95 1xjhA10 ASP 27 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 1xjhA10 ASP 27 HB2 0.00 0.08 0.11 -0.04 2.71 2.86 1xjhA10 ASP 27 HB3 0.00 0.12 0.12 -0.04 2.70 2.90 1xjhA10 SER 28 H 0.00 0.36 -0.33 -0.55 8.46 7.95 1xjhA10 SER 28 HA 0.01 0.02 0.39 -0.75 4.49 4.16 1xjhA10 SER 28 HB2 0.01 0.18 0.14 -0.04 3.95 4.23 1xjhA10 SER 28 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 1xjhA10 ILE 29 H 0.01 0.41 -0.28 -0.55 8.25 7.84 1xjhA10 ILE 29 HA 0.02 0.05 0.44 -0.75 4.18 3.93 1xjhA10 ILE 29 HB 0.02 0.08 0.03 -0.04 1.89 1.98 1xjhA10 ILE 29 HG12 0.01 0.21 0.11 -0.04 1.49 1.78 1xjhA10 ILE 29 HG13 0.02 -0.04 0.01 -0.04 1.21 1.15 1xjhA10 ILE 29 HG23 0.03 -0.03 0.04 -0.04 0.93 0.93 1xjhA10 ILE 29 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.79 1xjhA10 LEU 30 H 0.01 0.40 -0.27 -0.55 8.37 7.97 1xjhA10 LEU 30 HA 0.02 -0.16 0.48 -0.75 4.35 3.94 1xjhA10 LEU 30 HB2 0.01 0.22 0.12 -0.04 1.64 1.95 1xjhA10 LEU 30 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 1xjhA10 LEU 30 HG 0.02 0.19 0.02 -0.04 1.64 1.82 1xjhA10 LEU 30 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1xjhA10 LEU 30 HD23 0.03 -0.03 -0.23 -0.04 0.89 0.62 1xjhA10 ALA 31 H 0.01 0.34 -0.36 -0.55 8.40 7.85 1xjhA10 ALA 31 HA 0.01 0.06 0.52 -0.75 4.34 4.18 1xjhA10 ALA 31 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1xjhA10 GLU 32 H 0.01 0.17 -0.38 -0.55 8.60 7.85 1xjhA10 GLU 32 HA 0.01 0.15 0.83 -0.75 4.29 4.52 1xjhA10 GLU 32 HB2 0.01 0.00 0.10 -0.04 2.09 2.17 1xjhA10 GLU 32 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1xjhA10 GLU 32 HG2 0.01 0.03 -0.04 -0.04 2.34 2.29 1xjhA10 GLU 32 HG3 0.01 0.08 -0.23 -0.04 2.34 2.16 1xjhA10 ASP 33 H 0.02 0.37 0.27 -0.55 8.40 8.51 1xjhA10 ASP 33 HA 0.01 0.16 0.77 -0.75 4.63 4.82 1xjhA10 ASP 33 HB2 0.02 0.01 -0.11 -0.04 2.71 2.58 1xjhA10 ASP 33 HB3 0.03 0.03 0.11 -0.04 2.70 2.82 1xjhA10 GLY 34 H 0.02 0.25 0.30 -0.55 8.43 8.46 1xjhA10 GLY 34 HA2 0.02 0.05 0.47 -0.51 4.01 4.05 1xjhA10 GLY 34 HA3 0.02 0.11 0.60 -0.51 4.01 4.23 1xjhA10 GLU 35 H 0.03 0.23 -0.23 -0.55 8.60 8.09 1xjhA10 GLU 35 HA 0.06 0.09 0.59 -0.75 4.29 4.28 1xjhA10 GLU 35 HB2 0.06 0.02 0.02 -0.04 2.09 2.14 1xjhA10 GLU 35 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.90 1xjhA10 GLU 35 HG2 0.03 0.11 -0.24 -0.04 2.34 2.20 1xjhA10 GLU 35 HG3 0.04 -0.02 -0.28 -0.04 2.34 2.04 1xjhA10 ILE 36 H 0.12 0.63 0.31 -0.55 8.25 8.77 1xjhA10 ILE 36 HA 0.08 0.14 0.81 -0.75 4.18 4.45 1xjhA10 ILE 36 HB 0.12 -0.04 0.05 -0.04 1.89 1.97 1xjhA10 ILE 36 HG12 0.05 0.06 -0.08 -0.04 1.49 1.48 1xjhA10 ILE 36 HG13 0.05 -0.10 -0.53 -0.04 1.21 0.60 1xjhA10 ILE 36 HG23 0.07 0.01 -0.22 -0.04 0.93 0.76 1xjhA10 ILE 36 HD13 0.01 0.02 -0.08 -0.04 0.88 0.80 1xjhA10 ASP 37 H 0.09 0.23 0.09 -0.55 8.40 8.25 1xjhA10 ASP 37 HA 0.09 0.07 0.77 -0.75 4.63 4.81 1xjhA10 ASP 37 HB2 0.06 -0.01 0.02 -0.04 2.71 2.74 1xjhA10 ASP 37 HB3 0.09 0.02 0.18 -0.04 2.70 2.94 1xjhA10 MET 38 H 0.17 0.54 0.31 -0.55 8.47 8.94 1xjhA10 MET 38 HA 0.11 0.12 0.65 -0.75 4.52 4.64 1xjhA10 MET 38 HB2 0.46 0.11 0.06 -0.04 2.15 2.74 1xjhA10 MET 38 HB3 0.22 -0.06 -0.13 -0.04 2.03 2.02 1xjhA10 MET 38 HG2 0.09 -0.04 -0.18 -0.04 2.63 2.45 1xjhA10 MET 38 HG3 -0.09 -0.00 -0.11 -0.04 2.56 2.31 1xjhA10 MET 38 HE3 0.00 0.01 -0.06 -0.04 2.10 2.01 1xjhA10 HIS 39 H 0.16 0.21 0.11 -0.55 8.41 8.35 1xjhA10 HIS 39 HA -0.05 0.30 0.69 -0.75 4.63 4.81 1xjhA10 HIS 39 HB2 -0.03 -0.03 0.05 -0.04 3.26 3.22 1xjhA10 HIS 39 HB3 -0.08 0.06 -0.04 -0.04 3.20 3.10 1xjhA10 HIS 39 HD2 -0.40 0.17 -0.02 -0.04 6.97 6.68 1xjhA10 HIS 39 HE1 0.05 0.01 -0.05 -0.04 7.75 7.71 1xjhA10 CYS 40 H 0.14 0.76 -0.02 -0.55 8.50 8.83 1xjhA10 CYS 40 HA 0.16 -0.00 0.35 -0.75 4.58 4.33 1xjhA10 CYS 40 HB2 0.24 0.22 0.08 -0.04 2.97 3.46 1xjhA10 CYS 40 HB3 0.15 -0.26 0.21 -0.04 2.97 3.04 1xjhA10 ASP 41 H 0.10 0.16 0.16 -0.55 8.40 8.26 1xjhA10 ASP 41 HA -0.04 0.17 0.38 -0.75 4.63 4.39 1xjhA10 ASP 41 HB2 -0.06 0.06 0.14 -0.04 2.71 2.81 1xjhA10 ASP 41 HB3 -0.27 -0.05 0.05 -0.04 2.70 2.39 1xjhA10 TYR 42 H 0.22 -0.15 -0.47 -0.55 8.29 7.34 1xjhA10 TYR 42 HA 0.03 0.23 0.58 -0.75 4.56 4.63 1xjhA10 TYR 42 HB2 0.03 -0.14 0.01 -0.04 3.06 2.92 1xjhA10 TYR 42 HB3 0.03 0.04 -0.01 -0.04 2.98 3.00 1xjhA10 TYR 42 HD2 0.02 -0.05 -0.03 -0.04 7.15 7.05 1xjhA10 TYR 42 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 1xjhA10 CYS 43 H 0.16 -0.15 -0.04 -0.55 8.50 7.92 1xjhA10 CYS 43 HA 0.07 0.27 0.69 -0.75 4.58 4.86 1xjhA10 CYS 43 HB2 0.06 0.09 0.13 -0.04 2.97 3.21 1xjhA10 CYS 43 HB3 0.09 0.01 -0.16 -0.04 2.97 2.88 1xjhA10 GLY 44 H 0.09 0.24 0.16 -0.55 8.43 8.37 1xjhA10 GLY 44 HA2 0.07 0.10 0.25 -0.51 4.01 3.92 1xjhA10 GLY 44 HA3 0.04 0.18 0.62 -0.51 4.01 4.35 1xjhA10 ASN 45 H 0.09 -0.04 -0.16 -0.55 8.53 7.87 1xjhA10 ASN 45 HA 0.06 0.10 0.37 -0.75 4.76 4.54 1xjhA10 ASN 45 HB2 0.07 0.04 0.06 -0.04 2.88 3.02 1xjhA10 ASN 45 HB3 0.16 -0.15 0.05 -0.04 2.79 2.81 1xjhA10 ASN 45 HD21 0.15 -0.13 -0.06 -0.04 7.03 6.95 1xjhA10 ASN 45 HD22 -0.11 0.06 -0.04 -0.04 7.74 7.61 1xjhA10 HIS 46 H 0.10 0.10 0.18 -0.55 8.41 8.25 1xjhA10 HIS 46 HA -0.11 0.36 0.65 -0.75 4.63 4.77 1xjhA10 HIS 46 HB2 -0.12 -0.05 0.12 -0.04 3.26 3.17 1xjhA10 HIS 46 HB3 -0.14 -0.02 -0.07 -0.04 3.20 2.94 1xjhA10 HIS 46 HD2 -0.01 -0.06 0.05 -0.04 6.97 6.91 1xjhA10 HIS 46 HE1 0.11 0.01 -0.05 -0.04 7.75 7.77 1xjhA10 TYR 47 H 0.10 0.63 0.26 -0.55 8.29 8.73 1xjhA10 TYR 47 HA -0.08 0.05 0.62 -0.75 4.56 4.40 1xjhA10 TYR 47 HB2 0.11 -0.03 -0.08 -0.04 3.06 3.02 1xjhA10 TYR 47 HB3 -0.18 0.03 -0.06 -0.04 2.98 2.73 1xjhA10 TYR 47 HD2 -0.05 0.03 -0.22 -0.04 7.15 6.87 1xjhA10 TYR 47 HE2 -0.01 -0.05 -0.11 -0.04 6.85 6.64 1xjhA10 LEU 48 H -0.12 0.15 0.16 -0.55 8.37 8.01 1xjhA10 LEU 48 HA 0.05 0.26 1.02 -0.75 4.35 4.93 1xjhA10 LEU 48 HB2 -0.01 0.05 0.01 -0.04 1.64 1.65 1xjhA10 LEU 48 HB3 -0.04 -0.00 -0.00 -0.04 1.64 1.55 1xjhA10 LEU 48 HG -0.08 -0.03 -0.17 -0.04 1.64 1.32 1xjhA10 LEU 48 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.81 1xjhA10 LEU 48 HD23 -0.11 -0.01 0.08 -0.04 0.89 0.82 1xjhA10 PHE 49 H 0.17 0.61 0.33 -0.55 8.34 8.91 1xjhA10 PHE 49 HA 0.03 0.06 0.86 -0.75 4.62 4.82 1xjhA10 PHE 49 HB2 0.03 0.04 0.12 -0.04 3.15 3.29 1xjhA10 PHE 49 HB3 0.02 -0.01 -0.00 -0.04 3.06 3.03 1xjhA10 PHE 49 HD2 0.03 0.02 -0.11 -0.04 7.28 7.17 1xjhA10 PHE 49 HE2 0.02 -0.02 -0.16 -0.04 7.38 7.18 1xjhA10 PHE 49 HZ -0.07 0.06 -0.06 -0.04 7.32 7.20 1xjhA10 ASN 50 H 0.10 0.10 0.18 -0.55 8.53 8.36 1xjhA10 ASN 50 HA 0.06 0.28 0.78 -0.75 4.76 5.13 1xjhA10 ASN 50 HB2 0.04 -0.14 0.12 -0.04 2.88 2.86 1xjhA10 ASN 50 HB3 0.03 0.06 0.21 -0.04 2.79 3.05 1xjhA10 ASN 50 HD21 0.00 -0.07 0.07 -0.04 7.03 7.00 1xjhA10 ASN 50 HD22 -0.02 0.08 -0.03 -0.04 7.74 7.73 1xjhA10 ALA 51 H 0.04 0.41 0.31 -0.55 8.40 8.61 1xjhA10 ALA 51 HA 0.04 0.07 0.37 -0.75 4.34 4.07 1xjhA10 ALA 51 HB3 0.02 0.05 0.17 -0.04 1.41 1.62 1xjhA10 MET 52 H 0.03 0.09 -0.14 -0.55 8.47 7.91 1xjhA10 MET 52 HA 0.03 0.13 0.40 -0.75 4.52 4.32 1xjhA10 MET 52 HB2 0.03 -0.05 0.04 -0.04 2.15 2.13 1xjhA10 MET 52 HB3 0.02 0.07 0.03 -0.04 2.03 2.11 1xjhA10 MET 52 HG2 0.01 0.06 0.03 -0.04 2.63 2.69 1xjhA10 MET 52 HG3 0.02 0.05 0.02 -0.04 2.56 2.61 1xjhA10 MET 52 HE3 0.01 0.03 0.03 -0.04 2.10 2.13 1xjhA10 ASP 53 H 0.07 0.05 -0.27 -0.55 8.40 7.70 1xjhA10 ASP 53 HA 0.08 0.10 0.48 -0.75 4.63 4.54 1xjhA10 ASP 53 HB2 0.20 0.04 0.19 -0.04 2.71 3.10 1xjhA10 ASP 53 HB3 0.31 0.06 0.04 -0.04 2.70 3.07 1xjhA10 ILE 54 H 0.09 0.62 -0.05 -0.55 8.25 8.35 1xjhA10 ILE 54 HA 0.00 0.01 0.33 -0.75 4.18 3.77 1xjhA10 ILE 54 HB 0.04 0.07 0.03 -0.04 1.89 1.99 1xjhA10 ILE 54 HG12 -0.00 0.00 -0.09 -0.04 1.49 1.36 1xjhA10 ILE 54 HG13 0.13 -0.10 -0.13 -0.04 1.21 1.06 1xjhA10 ILE 54 HG23 0.00 0.02 -0.19 -0.04 0.93 0.72 1xjhA10 ILE 54 HD13 0.08 -0.00 -0.26 -0.04 0.88 0.65 1xjhA10 ALA 55 H 0.03 0.45 -0.28 -0.55 8.40 8.06 1xjhA10 ALA 55 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1xjhA10 ALA 55 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 1xjhA10 GLU 56 H 0.02 0.26 -0.35 -0.55 8.60 7.98 1xjhA10 GLU 56 HA 0.01 0.08 0.48 -0.75 4.29 4.10 1xjhA10 GLU 56 HB2 0.03 0.09 0.09 -0.04 2.09 2.26 1xjhA10 GLU 56 HB3 0.02 -0.07 -0.22 -0.04 1.99 1.67 1xjhA10 GLU 56 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 1xjhA10 GLU 56 HG3 0.02 0.13 0.05 -0.04 2.34 2.50 1xjhA10 ILE 57 H 0.01 0.40 0.00 -0.55 8.25 8.11 1xjhA10 ILE 57 HA -0.02 0.08 0.40 -0.75 4.18 3.89 1xjhA10 ILE 57 HB -0.06 0.01 0.13 -0.04 1.89 1.93 1xjhA10 ILE 57 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.41 1xjhA10 ILE 57 HG13 0.02 0.09 0.10 -0.04 1.21 1.38 1xjhA10 ILE 57 HG23 -0.13 -0.00 -0.09 -0.04 0.93 0.67 1xjhA10 ILE 57 HD13 -0.09 -0.06 -0.10 -0.04 0.88 0.59 1xjhA10 ARG 58 H -0.02 0.63 -0.21 -0.55 8.46 8.31 1xjhA10 ARG 58 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1xjhA10 ARG 58 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 1xjhA10 ARG 58 HB3 -0.01 0.11 0.04 -0.04 1.80 1.90 1xjhA10 ARG 58 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1xjhA10 ARG 58 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.67 1xjhA10 ARG 58 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.06 1xjhA10 ARG 58 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 1xjhA10 ASN 59 H -0.01 0.29 -0.57 -0.55 8.53 7.70 1xjhA10 ASN 59 HA -0.01 0.09 0.68 -0.75 4.76 4.77 1xjhA10 ASN 59 HB2 0.00 0.09 0.15 -0.04 2.88 3.08 1xjhA10 ASN 59 HB3 -0.00 -0.07 0.16 -0.04 2.79 2.84 1xjhA10 ASN 59 HD21 0.00 0.59 0.11 -0.04 7.03 7.69 1xjhA10 ASN 59 HD22 0.00 -0.11 -0.03 -0.04 7.74 7.56 1xjhA10 ASN 60 H -0.01 0.40 -0.40 -0.55 8.53 7.97 1xjhA10 ASN 60 HA -0.01 0.07 0.33 -0.75 4.76 4.40 1xjhA10 ASN 60 HB2 -0.01 0.03 -0.02 -0.04 2.88 2.84 1xjhA10 ASN 60 HB3 -0.01 0.06 -0.07 -0.04 2.79 2.74 1xjhA10 ASN 60 HD21 -0.02 0.06 0.03 -0.04 7.03 7.07 1xjhA10 ASN 60 HD22 -0.01 -0.07 0.00 -0.04 7.74 7.62 1xjhA10 ALA 61 H -0.00 0.48 -0.16 -0.55 8.40 8.17 1xjhA10 ALA 61 HA 0.00 0.13 0.72 -0.75 4.34 4.43 1xjhA10 ALA 61 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 1xjhA10 SER 62 H 0.01 0.31 0.00 -0.55 8.46 8.23 1xjhA10 SER 62 HA 0.03 0.10 0.26 -0.75 4.49 4.12 1xjhA10 SER 62 HB2 0.01 0.02 -0.12 -0.04 3.95 3.82 1xjhA10 SER 62 HB3 0.03 -0.04 0.01 -0.04 3.93 3.89