============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 17 1.000 -3.758 -1.236 6.713 -99.200 -91.000 HIS 40 0.900 13.303 9.889 -2.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ayjA9 MET 1 HA 0.00 -0.08 0.20 -0.75 4.52 3.89 2ayjA9 MET 1 HB2 0.00 0.23 0.09 -0.04 2.15 2.43 2ayjA9 MET 1 HB3 0.00 -0.16 0.08 -0.04 2.03 1.91 2ayjA9 MET 1 HG2 0.00 -0.05 0.06 -0.04 2.63 2.60 2ayjA9 MET 1 HG3 0.00 -0.02 0.06 -0.04 2.56 2.56 2ayjA9 MET 1 HE3 0.00 -0.02 0.02 -0.04 2.10 2.06 2ayjA9 PRO 2 HA 0.00 0.07 0.41 -0.51 4.44 4.42 2ayjA9 PRO 2 HB2 0.00 0.00 -0.04 -0.04 2.28 2.21 2ayjA9 PRO 2 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2ayjA9 PRO 2 HG2 0.00 -0.01 0.06 -0.04 2.03 2.05 2ayjA9 PRO 2 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2ayjA9 PRO 2 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 2ayjA9 PRO 2 HD3 0.00 0.11 0.13 -0.04 3.65 3.85 2ayjA9 LEU 3 H 0.00 0.11 -0.21 -0.55 8.37 7.73 2ayjA9 LEU 3 HA 0.01 0.14 0.84 -0.75 4.35 4.58 2ayjA9 LEU 3 HB2 0.00 -0.01 -0.04 -0.04 1.64 1.55 2ayjA9 LEU 3 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 2ayjA9 LEU 3 HG 0.01 -0.07 0.06 -0.04 1.64 1.59 2ayjA9 LEU 3 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 2ayjA9 LEU 3 HD23 0.00 0.02 -0.18 -0.04 0.89 0.69 2ayjA9 THR 4 H 0.01 0.05 0.03 -0.55 8.28 7.81 2ayjA9 THR 4 HA 0.01 -0.06 0.37 -0.75 4.39 3.94 2ayjA9 THR 4 HB 0.00 0.32 0.43 -0.04 4.32 5.03 2ayjA9 THR 4 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.10 2ayjA9 ASP 5 H 0.01 -0.02 0.05 -0.55 8.40 7.88 2ayjA9 ASP 5 HA 0.01 0.31 0.73 -0.75 4.63 4.92 2ayjA9 ASP 5 HB2 0.01 0.02 -0.06 -0.04 2.71 2.64 2ayjA9 ASP 5 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 2ayjA9 PRO 6 HA 0.00 0.09 0.35 -0.51 4.44 4.38 2ayjA9 PRO 6 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 2ayjA9 PRO 6 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2ayjA9 PRO 6 HG2 0.00 -0.06 0.14 -0.04 2.03 2.07 2ayjA9 PRO 6 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 2ayjA9 PRO 6 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 2ayjA9 PRO 6 HD3 0.00 0.26 0.17 -0.04 3.65 4.04 2ayjA9 ALA 7 H 0.00 0.17 0.02 -0.55 8.40 8.05 2ayjA9 ALA 7 HA 0.00 0.16 0.93 -0.75 4.34 4.68 2ayjA9 ALA 7 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 2ayjA9 LYS 8 H 0.00 0.16 0.06 -0.55 8.42 8.10 2ayjA9 LYS 8 HA 0.01 0.06 0.36 -0.75 4.32 3.99 2ayjA9 LYS 8 HB2 0.01 -0.02 0.09 -0.04 1.87 1.90 2ayjA9 LYS 8 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.63 2ayjA9 LYS 8 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2ayjA9 LYS 8 HG3 0.01 0.01 -0.06 -0.04 1.46 1.39 2ayjA9 LYS 8 HD2 0.01 0.02 -0.18 -0.04 1.69 1.50 2ayjA9 LYS 8 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 2ayjA9 LYS 8 HE2 0.01 0.08 0.03 -0.04 2.99 3.07 2ayjA9 LYS 8 HE3 0.01 -0.09 0.00 -0.04 2.99 2.87 2ayjA9 LEU 9 H 0.01 0.17 0.15 -0.55 8.37 8.15 2ayjA9 LEU 9 HA -0.00 0.14 0.91 -0.75 4.35 4.64 2ayjA9 LEU 9 HB2 0.01 0.06 0.06 -0.04 1.64 1.72 2ayjA9 LEU 9 HB3 0.01 -0.02 0.20 -0.04 1.64 1.79 2ayjA9 LEU 9 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 2ayjA9 LEU 9 HD13 -0.01 0.04 -0.15 -0.04 0.93 0.77 2ayjA9 LEU 9 HD23 -0.01 -0.01 0.06 -0.04 0.89 0.89 2ayjA9 GLN 10 H -0.01 0.19 0.13 -0.55 8.47 8.22 2ayjA9 GLN 10 HA -0.01 0.21 0.88 -0.75 4.36 4.69 2ayjA9 GLN 10 HB2 -0.02 0.07 0.08 -0.04 2.15 2.24 2ayjA9 GLN 10 HB3 -0.03 -0.15 0.17 -0.04 2.02 1.96 2ayjA9 GLN 10 HG2 -0.00 0.02 0.02 -0.04 2.40 2.40 2ayjA9 GLN 10 HG3 0.01 -0.09 0.05 -0.04 2.39 2.32 2ayjA9 GLN 10 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 2ayjA9 GLN 10 HE22 0.00 0.04 -0.13 -0.04 7.69 7.57 2ayjA9 ILE 11 H -0.09 0.06 0.11 -0.55 8.25 7.78 2ayjA9 ILE 11 HA -0.21 0.23 0.44 -0.75 4.18 3.89 2ayjA9 ILE 11 HB -0.30 0.08 0.18 -0.04 1.89 1.81 2ayjA9 ILE 11 HG12 -0.15 0.02 -0.12 -0.04 1.49 1.21 2ayjA9 ILE 11 HG13 -0.10 -0.17 0.04 -0.04 1.21 0.94 2ayjA9 ILE 11 HG23 -0.74 -0.00 -0.04 -0.04 0.93 0.10 2ayjA9 ILE 11 HD13 -0.08 0.01 -0.26 -0.04 0.88 0.51 2ayjA9 VAL 12 H -0.06 -0.05 -0.90 -0.55 8.24 6.68 2ayjA9 VAL 12 HA -0.05 0.01 0.27 -0.75 4.13 3.61 2ayjA9 VAL 12 HB -0.03 0.02 0.01 -0.04 2.12 2.09 2ayjA9 VAL 12 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.86 2ayjA9 VAL 12 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 2ayjA9 GLN 13 H -0.04 0.09 0.09 -0.55 8.47 8.06 2ayjA9 GLN 13 HA -0.03 -0.01 0.40 -0.75 4.36 3.97 2ayjA9 GLN 13 HB2 -0.03 0.17 0.17 -0.04 2.15 2.42 2ayjA9 GLN 13 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2ayjA9 GLN 13 HG2 -0.02 -0.07 -0.36 -0.04 2.40 1.91 2ayjA9 GLN 13 HG3 -0.02 0.02 -0.06 -0.04 2.39 2.29 2ayjA9 GLN 13 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 2ayjA9 GLN 13 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.65 2ayjA9 GLN 14 H -0.04 0.60 0.27 -0.55 8.47 8.74 2ayjA9 GLN 14 HA -0.04 0.14 0.97 -0.75 4.36 4.68 2ayjA9 GLN 14 HB2 -0.03 -0.05 0.02 -0.04 2.15 2.05 2ayjA9 GLN 14 HB3 -0.03 -0.00 0.03 -0.04 2.02 1.97 2ayjA9 GLN 14 HG2 -0.02 0.03 0.04 -0.04 2.40 2.41 2ayjA9 GLN 14 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.29 2ayjA9 GLN 14 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2ayjA9 GLN 14 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.62 2ayjA9 ARG 15 H -0.06 0.23 0.13 -0.55 8.46 8.22 2ayjA9 ARG 15 HA -0.19 0.09 0.85 -0.75 4.34 4.33 2ayjA9 ARG 15 HB2 -0.29 0.13 0.18 -0.04 1.90 1.88 2ayjA9 ARG 15 HB3 -0.18 0.46 -0.05 -0.04 1.80 1.98 2ayjA9 ARG 15 HG2 -0.07 -0.05 -0.04 -0.04 1.67 1.47 2ayjA9 ARG 15 HG3 -0.09 -0.01 -0.08 -0.04 1.67 1.44 2ayjA9 ARG 15 HD2 -0.07 0.10 -0.21 -0.04 3.22 3.00 2ayjA9 ARG 15 HD3 -0.06 -0.14 -0.24 -0.04 3.22 2.74 2ayjA9 VAL 16 H -0.20 0.17 0.17 -0.55 8.24 7.83 2ayjA9 VAL 16 HA 0.03 0.22 0.90 -0.75 4.13 4.52 2ayjA9 VAL 16 HB 0.26 0.01 0.04 -0.04 2.12 2.38 2ayjA9 VAL 16 HG13 0.09 -0.00 0.12 -0.04 0.97 1.14 2ayjA9 VAL 16 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2ayjA9 PHE 17 H -0.29 0.12 0.07 -0.55 8.34 7.68 2ayjA9 PHE 17 HA 0.00 0.12 0.35 -0.75 4.62 4.34 2ayjA9 PHE 17 HB2 0.00 0.03 0.13 -0.04 3.15 3.27 2ayjA9 PHE 17 HB3 0.00 0.11 0.02 -0.04 3.06 3.15 2ayjA9 PHE 17 HD2 0.00 0.11 -0.22 -0.04 7.28 7.13 2ayjA9 PHE 17 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2ayjA9 PHE 17 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25 2ayjA9 LEU 18 H 0.21 0.30 0.13 -0.55 8.37 8.46 2ayjA9 LEU 18 HA -0.03 0.15 0.76 -0.75 4.35 4.47 2ayjA9 LEU 18 HB2 0.06 0.25 0.10 -0.04 1.64 2.00 2ayjA9 LEU 18 HB3 0.02 -0.18 0.16 -0.04 1.64 1.60 2ayjA9 LEU 18 HG 0.03 -0.05 -0.29 -0.04 1.64 1.29 2ayjA9 LEU 18 HD13 0.02 0.05 -0.11 -0.04 0.93 0.84 2ayjA9 LEU 18 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 2ayjA9 LYS 19 H 0.02 0.10 0.12 -0.55 8.42 8.11 2ayjA9 LYS 19 HA 0.06 0.08 0.60 -0.75 4.32 4.31 2ayjA9 LYS 19 HB2 0.01 -0.00 -0.02 -0.04 1.87 1.81 2ayjA9 LYS 19 HB3 0.02 0.20 0.07 -0.04 1.79 2.03 2ayjA9 LYS 19 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 2ayjA9 LYS 19 HG3 -0.00 0.04 -0.07 -0.04 1.46 1.38 2ayjA9 LYS 19 HD2 0.02 0.06 0.09 -0.04 1.69 1.82 2ayjA9 LYS 19 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 2ayjA9 LYS 19 HE2 -0.01 -0.13 0.07 -0.04 2.99 2.88 2ayjA9 LYS 19 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2ayjA9 LYS 20 H 0.03 0.46 0.13 -0.55 8.42 8.50 2ayjA9 LYS 20 HA 0.03 0.31 0.84 -0.75 4.32 4.75 2ayjA9 LYS 20 HB2 0.02 -0.03 -0.10 -0.04 1.87 1.73 2ayjA9 LYS 20 HB3 0.02 -0.10 -0.42 -0.04 1.79 1.25 2ayjA9 LYS 20 HG2 0.04 -0.03 -0.21 -0.04 1.46 1.21 2ayjA9 LYS 20 HG3 0.05 -0.02 -0.18 -0.04 1.46 1.27 2ayjA9 LYS 20 HD2 0.02 -0.05 -0.19 -0.04 1.69 1.42 2ayjA9 LYS 20 HD3 0.03 0.07 -0.09 -0.04 1.68 1.65 2ayjA9 LYS 20 HE2 0.04 0.13 -0.20 -0.04 2.99 2.91 2ayjA9 LYS 20 HE3 0.02 -0.21 -0.26 -0.04 2.99 2.50 2ayjA9 VAL 21 H 0.01 0.68 0.18 -0.55 8.24 8.56 2ayjA9 VAL 21 HA 0.00 0.19 0.82 -0.75 4.13 4.39 2ayjA9 VAL 21 HB 0.01 0.00 -0.14 -0.04 2.12 1.95 2ayjA9 VAL 21 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 2ayjA9 VAL 21 HG23 -0.00 0.06 -0.32 -0.04 0.95 0.65 2ayjA9 CYS 22 H -0.00 0.78 0.18 -0.55 8.50 8.91 2ayjA9 CYS 22 HA -0.00 0.26 0.78 -0.75 4.58 4.86 2ayjA9 CYS 22 HB2 -0.02 0.06 0.24 -0.04 2.97 3.22 2ayjA9 CYS 22 HB3 -0.01 -0.36 0.35 -0.04 2.97 2.91 2ayjA9 ARG 23 H -0.00 0.58 0.25 -0.55 8.46 8.74 2ayjA9 ARG 23 HA -0.00 0.17 0.44 -0.75 4.34 4.20 2ayjA9 ARG 23 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 2ayjA9 ARG 23 HB3 0.00 0.03 -0.00 -0.04 1.80 1.79 2ayjA9 ARG 23 HG2 0.00 0.03 -0.09 -0.04 1.67 1.57 2ayjA9 ARG 23 HG3 0.00 -0.02 -0.16 -0.04 1.67 1.45 2ayjA9 ARG 23 HD2 0.00 0.03 -0.07 -0.04 3.22 3.14 2ayjA9 ARG 23 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.13 2ayjA9 LYS 24 H -0.01 -0.20 -0.62 -0.55 8.42 7.04 2ayjA9 LYS 24 HA -0.00 0.31 0.86 -0.75 4.32 4.73 2ayjA9 LYS 24 HB2 -0.01 -0.24 0.13 -0.04 1.87 1.71 2ayjA9 LYS 24 HB3 -0.01 0.10 -0.01 -0.04 1.79 1.83 2ayjA9 LYS 24 HG2 -0.00 0.14 -0.08 -0.04 1.46 1.48 2ayjA9 LYS 24 HG3 -0.00 -0.07 -0.13 -0.04 1.46 1.21 2ayjA9 LYS 24 HD2 0.00 0.06 -0.01 -0.04 1.69 1.70 2ayjA9 LYS 24 HD3 -0.00 -0.16 0.01 -0.04 1.68 1.48 2ayjA9 LYS 24 HE2 0.00 0.06 -0.01 -0.04 2.99 3.00 2ayjA9 LYS 24 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 2ayjA9 CYS 25 H -0.01 -0.11 0.09 -0.55 8.50 7.92 2ayjA9 CYS 25 HA -0.01 0.25 0.59 -0.75 4.58 4.66 2ayjA9 CYS 25 HB2 -0.02 -0.22 0.07 -0.04 2.97 2.75 2ayjA9 CYS 25 HB3 -0.02 0.14 0.04 -0.04 2.97 3.08 2ayjA9 GLY 26 H -0.01 -0.03 -0.08 -0.55 8.43 7.77 2ayjA9 GLY 26 HA2 -0.00 0.23 0.27 -0.51 4.01 3.99 2ayjA9 GLY 26 HA3 -0.01 0.23 0.80 -0.51 4.01 4.52 2ayjA9 ALA 27 H -0.01 -0.14 0.07 -0.55 8.40 7.77 2ayjA9 ALA 27 HA -0.01 0.21 0.58 -0.75 4.34 4.36 2ayjA9 ALA 27 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 2ayjA9 LEU 28 H -0.01 0.23 0.18 -0.55 8.37 8.23 2ayjA9 LEU 28 HA 0.00 0.24 0.79 -0.75 4.35 4.62 2ayjA9 LEU 28 HB2 -0.00 -0.01 0.14 -0.04 1.64 1.72 2ayjA9 LEU 28 HB3 0.00 0.01 -0.08 -0.04 1.64 1.53 2ayjA9 LEU 28 HG -0.00 -0.03 -0.17 -0.04 1.64 1.40 2ayjA9 LEU 28 HD13 -0.00 -0.00 0.08 -0.04 0.93 0.97 2ayjA9 LEU 28 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 2ayjA9 ASN 29 H 0.01 0.77 0.38 -0.55 8.53 9.13 2ayjA9 ASN 29 HA 0.01 0.16 0.80 -0.75 4.76 4.97 2ayjA9 ASN 29 HB2 0.01 0.03 -0.04 -0.04 2.88 2.84 2ayjA9 ASN 29 HB3 0.02 0.09 -0.00 -0.04 2.79 2.85 2ayjA9 ASN 29 HD21 -0.00 0.24 -0.04 -0.04 7.03 7.19 2ayjA9 ASN 29 HD22 -0.02 -0.32 -0.03 -0.04 7.74 7.33 2ayjA9 PRO 30 HA 0.02 0.08 0.50 -0.51 4.44 4.53 2ayjA9 PRO 30 HB2 0.02 -0.12 0.06 -0.04 2.28 2.20 2ayjA9 PRO 30 HB3 0.01 0.10 0.13 -0.04 2.02 2.21 2ayjA9 PRO 30 HG2 0.02 -0.05 0.09 -0.04 2.03 2.05 2ayjA9 PRO 30 HG3 0.01 0.13 0.09 -0.04 2.03 2.21 2ayjA9 PRO 30 HD2 0.02 0.08 0.24 -0.04 3.68 3.97 2ayjA9 PRO 30 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 2ayjA9 ILE 31 H 0.05 0.12 0.19 -0.55 8.25 8.06 2ayjA9 ILE 31 HA 0.08 0.14 0.39 -0.75 4.18 4.04 2ayjA9 ILE 31 HB 0.24 0.08 0.10 -0.04 1.89 2.27 2ayjA9 ILE 31 HG12 0.13 0.09 -0.32 -0.04 1.49 1.35 2ayjA9 ILE 31 HG13 0.31 0.06 -0.03 -0.04 1.21 1.50 2ayjA9 ILE 31 HG23 0.21 -0.01 0.04 -0.04 0.93 1.13 2ayjA9 ILE 31 HD13 0.04 -0.05 0.11 -0.04 0.88 0.95 2ayjA9 ARG 32 H 0.05 -0.14 -0.53 -0.55 8.46 7.27 2ayjA9 ARG 32 HA 0.04 0.16 0.51 -0.75 4.34 4.30 2ayjA9 ARG 32 HB2 0.03 -0.07 -0.03 -0.04 1.90 1.78 2ayjA9 ARG 32 HB3 0.03 0.02 -0.00 -0.04 1.80 1.81 2ayjA9 ARG 32 HG2 0.04 -0.10 -0.05 -0.04 1.67 1.52 2ayjA9 ARG 32 HG3 0.02 -0.04 -0.06 -0.04 1.67 1.54 2ayjA9 ARG 32 HD2 0.05 0.05 -0.07 -0.04 3.22 3.21 2ayjA9 ARG 32 HD3 0.04 0.09 0.01 -0.04 3.22 3.32 2ayjA9 ALA 33 H 0.03 0.18 -0.31 -0.55 8.40 7.75 2ayjA9 ALA 33 HA 0.03 0.03 0.40 -0.75 4.34 4.04 2ayjA9 ALA 33 HB3 0.03 -0.00 0.04 -0.04 1.41 1.43 2ayjA9 THR 34 H 0.03 0.04 0.15 -0.55 8.28 7.95 2ayjA9 THR 34 HA 0.02 0.24 0.62 -0.75 4.39 4.51 2ayjA9 THR 34 HB 0.02 0.01 0.02 -0.04 4.32 4.33 2ayjA9 THR 34 HG23 0.01 0.03 0.00 -0.04 1.22 1.22 2ayjA9 LYS 35 H 0.05 0.10 0.07 -0.55 8.42 8.08 2ayjA9 LYS 35 HA 0.03 0.24 0.78 -0.75 4.32 4.61 2ayjA9 LYS 35 HB2 0.05 -0.47 0.10 -0.04 1.87 1.51 2ayjA9 LYS 35 HB3 0.04 0.18 -0.22 -0.04 1.79 1.76 2ayjA9 LYS 35 HG2 0.10 0.00 -0.07 -0.04 1.46 1.45 2ayjA9 LYS 35 HG3 0.17 0.09 -0.21 -0.04 1.46 1.46 2ayjA9 LYS 35 HD2 0.13 0.01 -0.11 -0.04 1.69 1.68 2ayjA9 LYS 35 HD3 0.06 0.06 -0.10 -0.04 1.68 1.65 2ayjA9 LYS 35 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 2ayjA9 LYS 35 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 2ayjA9 CYS 36 H 0.02 -0.05 0.10 -0.55 8.50 8.01 2ayjA9 CYS 36 HA -0.03 0.19 0.37 -0.75 4.58 4.36 2ayjA9 CYS 36 HB2 -0.02 0.15 0.13 -0.04 2.97 3.19 2ayjA9 CYS 36 HB3 -0.06 -0.27 0.29 -0.04 2.97 2.88 2ayjA9 ARG 37 H -0.05 0.24 0.16 -0.55 8.46 8.25 2ayjA9 ARG 37 HA -0.15 0.22 0.66 -0.75 4.34 4.32 2ayjA9 ARG 37 HB2 -0.01 0.07 0.20 -0.04 1.90 2.12 2ayjA9 ARG 37 HB3 0.01 0.05 0.11 -0.04 1.80 1.93 2ayjA9 ARG 37 HG2 -0.03 -0.15 0.01 -0.04 1.67 1.46 2ayjA9 ARG 37 HG3 -0.03 0.05 -0.07 -0.04 1.67 1.57 2ayjA9 ARG 37 HD2 0.00 0.03 0.05 -0.04 3.22 3.26 2ayjA9 ARG 37 HD3 0.00 -0.02 0.07 -0.04 3.22 3.23 2ayjA9 ARG 38 H -0.20 -0.28 -0.55 -0.55 8.46 6.88 2ayjA9 ARG 38 HA -0.13 0.34 0.91 -0.75 4.34 4.71 2ayjA9 ARG 38 HB2 -0.08 -0.19 0.07 -0.04 1.90 1.66 2ayjA9 ARG 38 HB3 -0.07 0.06 -0.04 -0.04 1.80 1.71 2ayjA9 ARG 38 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.56 2ayjA9 ARG 38 HG3 -0.05 0.10 0.05 -0.04 1.67 1.73 2ayjA9 ARG 38 HD2 -0.06 0.27 -0.49 -0.04 3.22 2.89 2ayjA9 ARG 38 HD3 -0.04 -0.13 -0.19 -0.04 3.22 2.82 2ayjA9 CYS 39 H -0.17 -0.24 0.08 -0.55 8.50 7.62 2ayjA9 CYS 39 HA -0.07 0.38 0.94 -0.75 4.58 5.09 2ayjA9 CYS 39 HB2 -0.01 0.11 0.08 -0.04 2.97 3.12 2ayjA9 CYS 39 HB3 -0.03 0.08 -0.07 -0.04 2.97 2.90 2ayjA9 HIS 40 H -0.25 -0.10 0.08 -0.55 8.41 7.60 2ayjA9 HIS 40 HA 0.00 0.04 0.36 -0.75 4.63 4.28 2ayjA9 HIS 40 HB2 0.00 0.23 -0.09 -0.04 3.26 3.37 2ayjA9 HIS 40 HB3 0.00 -0.01 0.17 -0.04 3.20 3.31 2ayjA9 HIS 40 HD2 0.00 -0.04 -0.05 -0.04 6.97 6.84 2ayjA9 HIS 40 HE1 0.00 0.04 -0.14 -0.04 7.75 7.61 2ayjA9 SER 41 H 0.02 -0.13 -0.07 -0.55 8.46 7.73 2ayjA9 SER 41 HA 0.04 0.34 0.51 -0.75 4.49 4.62 2ayjA9 SER 41 HB2 0.01 -0.18 0.02 -0.04 3.95 3.76 2ayjA9 SER 41 HB3 0.01 0.11 0.11 -0.04 3.93 4.12 2ayjA9 THR 42 H 0.04 -0.06 -0.28 -0.55 8.28 7.44 2ayjA9 THR 42 HA 0.02 -0.03 0.29 -0.75 4.39 3.91 2ayjA9 THR 42 HB 0.01 0.06 0.18 -0.04 4.32 4.53 2ayjA9 THR 42 HG23 0.03 0.02 -0.13 -0.04 1.22 1.09 2ayjA9 ASN 43 H 0.01 -0.18 -0.57 -0.55 8.53 7.24 2ayjA9 ASN 43 HA 0.01 0.35 0.90 -0.75 4.76 5.26 2ayjA9 ASN 43 HB2 0.00 -0.11 0.03 -0.04 2.88 2.76 2ayjA9 ASN 43 HB3 0.00 -0.10 0.13 -0.04 2.79 2.77 2ayjA9 ASN 43 HD21 0.01 0.37 -0.03 -0.04 7.03 7.34 2ayjA9 ASN 43 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2ayjA9 LEU 44 H 0.01 0.43 -0.08 -0.55 8.37 8.18 2ayjA9 LEU 44 HA 0.00 0.08 0.71 -0.75 4.35 4.39 2ayjA9 LEU 44 HB2 0.01 0.13 -0.24 -0.04 1.64 1.50 2ayjA9 LEU 44 HB3 0.01 -0.01 -0.40 -0.04 1.64 1.20 2ayjA9 LEU 44 HG 0.01 -0.09 -0.36 -0.04 1.64 1.17 2ayjA9 LEU 44 HD13 0.01 0.02 -0.41 -0.04 0.93 0.52 2ayjA9 LEU 44 HD23 -0.00 -0.00 -0.27 -0.04 0.89 0.58 2ayjA9 ARG 45 H 0.01 0.51 -0.02 -0.55 8.46 8.40 2ayjA9 ARG 45 HA 0.01 0.19 0.87 -0.75 4.34 4.65 2ayjA9 ARG 45 HB2 0.01 0.06 -0.02 -0.04 1.90 1.91 2ayjA9 ARG 45 HB3 0.01 0.02 -0.06 -0.04 1.80 1.72 2ayjA9 ARG 45 HG2 0.01 0.04 0.24 -0.04 1.67 1.91 2ayjA9 ARG 45 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.61 2ayjA9 ARG 45 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2ayjA9 ARG 45 HD3 0.00 -0.08 -0.12 -0.04 3.22 2.98 2ayjA9 LEU 46 H 0.01 0.19 -0.01 -0.55 8.37 8.01 2ayjA9 LEU 46 HA 0.04 0.06 0.45 -0.75 4.35 4.15 2ayjA9 LEU 46 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 2ayjA9 LEU 46 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 2ayjA9 LEU 46 HG -0.00 -0.01 -0.06 -0.04 1.64 1.52 2ayjA9 LEU 46 HD13 0.05 0.02 -0.37 -0.04 0.93 0.59 2ayjA9 LEU 46 HD23 0.12 0.05 -0.17 -0.04 0.89 0.85 2ayjA9 LYS 47 H 0.04 0.70 0.26 -0.55 8.42 8.87 2ayjA9 LYS 47 HA 0.02 -0.03 0.48 -0.75 4.32 4.04 2ayjA9 LYS 47 HB2 0.04 0.01 0.17 -0.04 1.87 2.04 2ayjA9 LYS 47 HB3 0.03 0.13 -0.01 -0.04 1.79 1.90 2ayjA9 LYS 47 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 2ayjA9 LYS 47 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 2ayjA9 LYS 47 HD2 0.01 -0.08 -0.02 -0.04 1.69 1.56 2ayjA9 LYS 47 HD3 0.01 0.08 -0.02 -0.04 1.68 1.71 2ayjA9 LYS 47 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2ayjA9 LYS 47 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 2ayjA9 LYS 48 H 0.02 0.11 0.21 -0.55 8.42 8.21 2ayjA9 LYS 48 HA 0.04 0.11 0.57 -0.75 4.32 4.29 2ayjA9 LYS 48 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 2ayjA9 LYS 48 HB3 0.02 -0.13 0.09 -0.04 1.79 1.73 2ayjA9 LYS 48 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 2ayjA9 LYS 48 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 2ayjA9 LYS 48 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2ayjA9 LYS 48 HD3 0.02 0.06 -0.08 -0.04 1.68 1.63 2ayjA9 LYS 48 HE2 0.01 -0.07 0.10 -0.04 2.99 2.99 2ayjA9 LYS 48 HE3 0.00 -0.04 0.04 -0.04 2.99 2.96 2ayjA9 LYS 49 H 0.04 0.11 0.14 -0.55 8.42 8.15 2ayjA9 LYS 49 HA 0.04 0.09 0.15 -0.75 4.32 3.85 2ayjA9 LYS 49 HB2 0.03 -0.07 0.13 -0.04 1.87 1.92 2ayjA9 LYS 49 HB3 0.02 0.03 -0.09 -0.04 1.79 1.71 2ayjA9 LYS 49 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 2ayjA9 LYS 49 HG3 0.04 0.02 -0.05 -0.04 1.46 1.42 2ayjA9 LYS 49 HD2 0.12 0.32 -0.08 -0.04 1.69 2.02 2ayjA9 LYS 49 HD3 0.08 -0.07 -0.10 -0.04 1.68 1.55 2ayjA9 LYS 49 HE2 0.11 -0.05 0.14 -0.04 2.99 3.15 2ayjA9 LYS 49 HE3 0.05 -0.12 0.15 -0.04 2.99 3.03 2ayjA9 GLU 50 H 0.02 -0.07 -0.28 -0.55 8.60 7.73 2ayjA9 GLU 50 HA 0.01 -0.05 0.26 -0.75 4.29 3.76 2ayjA9 GLU 50 HB2 0.01 -0.02 -0.23 -0.04 2.09 1.82 2ayjA9 GLU 50 HB3 0.01 0.14 -0.16 -0.04 1.99 1.94 2ayjA9 GLU 50 HG2 0.01 0.03 -0.09 -0.04 2.34 2.24 2ayjA9 GLU 50 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.22 2ayjA9 LEU 51 H 0.01 -0.03 0.01 -0.55 8.37 7.81 2ayjA9 LEU 51 HA 0.01 0.14 0.34 -0.75 4.35 4.09 2ayjA9 LEU 51 HB2 0.01 -0.04 0.08 -0.04 1.64 1.64 2ayjA9 LEU 51 HB3 0.01 0.11 0.02 -0.04 1.64 1.73 2ayjA9 LEU 51 HG 0.01 0.00 -0.01 -0.04 1.64 1.60 2ayjA9 LEU 51 HD13 0.01 0.03 -0.10 -0.04 0.93 0.83 2ayjA9 LEU 51 HD23 0.01 -0.05 -0.08 -0.04 0.89 0.73 2ayjA9 PRO 52 HA 0.00 0.09 0.39 -0.51 4.44 4.41 2ayjA9 PRO 52 HB2 0.00 -0.14 0.17 -0.04 2.28 2.26 2ayjA9 PRO 52 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 2ayjA9 PRO 52 HG2 0.00 0.02 -0.04 -0.04 2.03 1.97 2ayjA9 PRO 52 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2ayjA9 PRO 52 HD2 0.00 0.06 0.15 -0.04 3.68 3.86 2ayjA9 PRO 52 HD3 0.00 0.24 0.22 -0.04 3.65 4.07 2ayjA9 THR 53 H 0.00 0.06 0.10 -0.55 8.28 7.89 2ayjA9 THR 53 HA 0.00 -0.06 0.42 -0.75 4.39 4.00 2ayjA9 THR 53 HB 0.00 0.25 0.20 -0.04 4.32 4.74 2ayjA9 THR 53 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2ayjA9 LYS 54 H 0.00 0.09 0.08 -0.55 8.42 8.04 2ayjA9 LYS 54 HA 0.00 0.21 0.40 -0.75 4.32 4.18 2ayjA9 LYS 54 HB2 0.00 -0.02 0.06 -0.04 1.87 1.86 2ayjA9 LYS 54 HB3 0.00 0.02 0.15 -0.04 1.79 1.91 2ayjA9 LYS 54 HG2 0.00 0.08 -0.04 -0.04 1.46 1.46 2ayjA9 LYS 54 HG3 0.00 -0.10 -0.03 -0.04 1.46 1.29 2ayjA9 LYS 54 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2ayjA9 LYS 54 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2ayjA9 LYS 54 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2ayjA9 LYS 54 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 2ayjA9 LYS 55 H 0.00 0.07 -0.78 -0.55 8.42 7.16 2ayjA9 LYS 55 HA 0.00 0.14 0.92 -0.75 4.32 4.63 2ayjA9 LYS 55 HB2 0.00 -0.01 0.07 -0.04 1.87 1.90 2ayjA9 LYS 55 HB3 0.00 0.02 -0.02 -0.04 1.79 1.76 2ayjA9 LYS 55 HG2 0.00 0.09 -0.14 -0.04 1.46 1.37 2ayjA9 LYS 55 HG3 0.00 -0.14 -0.24 -0.04 1.46 1.04 2ayjA9 LYS 55 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 2ayjA9 LYS 55 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2ayjA9 LYS 55 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2ayjA9 LYS 55 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2ayjA9 GLY 56 H 0.00 0.15 -0.01 -0.55 8.43 8.02 2ayjA9 GLY 56 HA2 0.00 0.03 0.12 -0.51 4.01 3.65 2ayjA9 GLY 56 HA3 0.00 0.26 0.67 -0.51 4.01 4.43