============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 19 0.900 73.916 199.175-166.314 -99.200 -91.000 HIS 33 0.900 69.875 211.762-178.415 -99.200 -91.000 PHE 52 1.000 73.716 196.566-171.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qaoY1 ALA 1 HA -0.00 -0.01 0.15 -0.75 4.34 3.72 2qaoY1 ALA 1 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.35 2qaoY1 LYS 2 H -0.00 0.06 0.04 -0.55 8.42 7.96 2qaoY1 LYS 2 HA -0.00 0.07 0.39 -0.75 4.32 4.02 2qaoY1 LYS 2 HB2 -0.00 0.04 0.11 -0.04 1.87 1.98 2qaoY1 LYS 2 HB3 -0.00 0.03 0.13 -0.04 1.79 1.91 2qaoY1 LYS 2 HG2 -0.00 -0.11 0.17 -0.04 1.46 1.48 2qaoY1 LYS 2 HG3 -0.00 -0.01 0.12 -0.04 1.46 1.54 2qaoY1 LYS 2 HD2 -0.00 0.00 0.07 -0.04 1.69 1.73 2qaoY1 LYS 2 HD3 -0.00 0.03 0.14 -0.04 1.68 1.80 2qaoY1 LYS 2 HE2 -0.00 0.21 0.02 -0.04 2.99 3.18 2qaoY1 LYS 2 HE3 -0.00 -0.21 0.07 -0.04 2.99 2.81 2qaoY1 THR 3 H -0.00 -0.21 0.11 -0.55 8.28 7.63 2qaoY1 THR 3 HA -0.00 0.14 0.65 -0.75 4.39 4.42 2qaoY1 THR 3 HB -0.00 0.22 0.02 -0.04 4.32 4.51 2qaoY1 THR 3 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 2qaoY1 ILE 4 H -0.00 -0.20 0.12 -0.55 8.25 7.62 2qaoY1 ILE 4 HA -0.00 0.13 0.59 -0.75 4.18 4.14 2qaoY1 ILE 4 HB -0.01 0.35 0.16 -0.04 1.89 2.36 2qaoY1 ILE 4 HG12 -0.00 -0.07 -0.87 -0.04 1.49 0.50 2qaoY1 ILE 4 HG13 -0.00 -0.01 -0.17 -0.04 1.21 0.99 2qaoY1 ILE 4 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.72 2qaoY1 ILE 4 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.78 2qaoY1 LYS 5 H -0.00 0.70 0.39 -0.55 8.42 8.95 2qaoY1 LYS 5 HA -0.00 0.26 1.08 -0.75 4.32 4.90 2qaoY1 LYS 5 HB2 0.00 -0.04 0.09 -0.04 1.87 1.89 2qaoY1 LYS 5 HB3 0.01 0.07 -0.08 -0.04 1.79 1.74 2qaoY1 LYS 5 HG2 0.01 0.02 -0.12 -0.04 1.46 1.32 2qaoY1 LYS 5 HG3 0.00 -0.02 -0.35 -0.04 1.46 1.05 2qaoY1 LYS 5 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 2qaoY1 LYS 5 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 2qaoY1 LYS 5 HE2 -0.00 0.27 0.11 -0.04 2.99 3.33 2qaoY1 LYS 5 HE3 -0.00 0.01 -0.15 -0.04 2.99 2.81 2qaoY1 ILE 6 H -0.01 0.92 0.40 -0.55 8.25 9.01 2qaoY1 ILE 6 HA -0.02 0.17 0.84 -0.75 4.18 4.42 2qaoY1 ILE 6 HB -0.04 -0.02 -0.03 -0.04 1.89 1.76 2qaoY1 ILE 6 HG12 -0.02 0.20 0.04 -0.04 1.49 1.67 2qaoY1 ILE 6 HG13 -0.03 0.00 -0.08 -0.04 1.21 1.06 2qaoY1 ILE 6 HG23 -0.04 -0.04 0.01 -0.04 0.93 0.82 2qaoY1 ILE 6 HD13 -0.02 0.00 -0.41 -0.04 0.88 0.42 2qaoY1 THR 7 H -0.03 0.31 0.18 -0.55 8.28 8.19 2qaoY1 THR 7 HA 0.01 -0.09 0.64 -0.75 4.39 4.19 2qaoY1 THR 7 HB -0.01 -0.12 -0.02 -0.04 4.32 4.13 2qaoY1 THR 7 HG23 0.00 -0.07 -0.01 -0.04 1.22 1.10 2qaoY1 GLN 8 H 0.00 -0.04 -0.01 -0.55 8.47 7.88 2qaoY1 GLN 8 HA -0.07 0.23 0.62 -0.75 4.36 4.39 2qaoY1 GLN 8 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.05 2qaoY1 GLN 8 HB3 -0.00 -0.08 -0.10 -0.04 2.02 1.79 2qaoY1 GLN 8 HG2 -0.02 -0.23 -0.15 -0.04 2.40 1.96 2qaoY1 GLN 8 HG3 -0.06 0.15 0.11 -0.04 2.39 2.54 2qaoY1 GLN 8 HE21 -0.02 0.07 0.01 -0.04 6.97 6.99 2qaoY1 GLN 8 HE22 -0.02 -0.28 -0.02 -0.04 7.69 7.33 2qaoY1 THR 9 H -0.02 -0.04 -0.07 -0.55 8.28 7.60 2qaoY1 THR 9 HA -0.02 -0.06 0.29 -0.75 4.39 3.84 2qaoY1 THR 9 HB -0.08 0.03 0.04 -0.04 4.32 4.27 2qaoY1 THR 9 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 2qaoY1 ARG 10 H -0.08 0.41 0.40 -0.55 8.46 8.63 2qaoY1 ARG 10 HA -0.01 0.08 0.89 -0.75 4.34 4.54 2qaoY1 ARG 10 HB2 -0.06 0.11 0.16 -0.04 1.90 2.07 2qaoY1 ARG 10 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 2qaoY1 ARG 10 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 2qaoY1 ARG 10 HG3 -0.00 -0.02 -0.08 -0.04 1.67 1.52 2qaoY1 ARG 10 HD2 0.07 0.16 0.08 -0.04 3.22 3.48 2qaoY1 ARG 10 HD3 0.06 -0.06 0.04 -0.04 3.22 3.22 2qaoY1 SER 11 H 0.00 0.05 0.14 -0.55 8.46 8.11 2qaoY1 SER 11 HA -0.01 0.09 0.40 -0.75 4.49 4.22 2qaoY1 SER 11 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 2qaoY1 SER 11 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 2qaoY1 ALA 12 H -0.00 0.20 0.07 -0.55 8.40 8.12 2qaoY1 ALA 12 HA 0.02 0.14 0.82 -0.75 4.34 4.57 2qaoY1 ALA 12 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 2qaoY1 ILE 13 H 0.03 0.17 -0.20 -0.55 8.25 7.71 2qaoY1 ILE 13 HA 0.02 0.25 0.87 -0.75 4.18 4.57 2qaoY1 ILE 13 HB 0.02 -0.05 0.10 -0.04 1.89 1.92 2qaoY1 ILE 13 HG12 0.01 0.07 -0.03 -0.04 1.49 1.51 2qaoY1 ILE 13 HG13 0.02 -0.08 -0.15 -0.04 1.21 0.96 2qaoY1 ILE 13 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 2qaoY1 ILE 13 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 2qaoY1 GLY 14 H 0.04 0.09 0.06 -0.55 8.43 8.08 2qaoY1 GLY 14 HA2 0.02 0.20 0.58 -0.51 4.01 4.30 2qaoY1 GLY 14 HA3 0.03 -0.01 0.36 -0.51 4.01 3.88 2qaoY1 ARG 15 H 0.07 0.10 -0.70 -0.55 8.46 7.37 2qaoY1 ARG 15 HA 0.10 0.11 0.56 -0.75 4.34 4.35 2qaoY1 ARG 15 HB2 0.13 0.04 -0.08 -0.04 1.90 1.94 2qaoY1 ARG 15 HB3 0.28 -0.03 0.01 -0.04 1.80 2.01 2qaoY1 ARG 15 HG2 0.25 0.07 -0.03 -0.04 1.67 1.91 2qaoY1 ARG 15 HG3 0.45 0.02 -0.01 -0.04 1.67 2.08 2qaoY1 ARG 15 HD2 0.12 -0.26 -0.19 -0.04 3.22 2.84 2qaoY1 ARG 15 HD3 0.08 -0.03 0.10 -0.04 3.22 3.32 2qaoY1 LEU 16 H -0.18 0.09 0.12 -0.55 8.37 7.85 2qaoY1 LEU 16 HA -0.08 0.18 0.38 -0.75 4.35 4.08 2qaoY1 LEU 16 HB2 -0.57 -0.07 -0.01 -0.04 1.64 0.95 2qaoY1 LEU 16 HB3 -0.17 -0.01 0.09 -0.04 1.64 1.51 2qaoY1 LEU 16 HG -0.27 0.03 0.03 -0.04 1.64 1.39 2qaoY1 LEU 16 HD13 -0.11 0.02 0.01 -0.04 0.93 0.81 2qaoY1 LEU 16 HD23 -0.67 -0.01 0.08 -0.04 0.89 0.24 2qaoY1 PRO 17 HA 0.02 0.14 0.48 -0.51 4.44 4.57 2qaoY1 PRO 17 HB2 0.00 -0.00 0.08 -0.04 2.28 2.32 2qaoY1 PRO 17 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 2qaoY1 PRO 17 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 2qaoY1 PRO 17 HG3 -0.00 0.12 0.10 -0.04 2.03 2.20 2qaoY1 PRO 17 HD2 -0.04 0.07 0.22 -0.04 3.68 3.89 2qaoY1 PRO 17 HD3 -0.03 0.20 0.22 -0.04 3.65 4.00 2qaoY1 LYS 18 H -0.00 0.16 -0.18 -0.55 8.42 7.85 2qaoY1 LYS 18 HA 0.05 0.13 0.49 -0.75 4.32 4.24 2qaoY1 LYS 18 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 2qaoY1 LYS 18 HB3 0.08 0.04 0.15 -0.04 1.79 2.03 2qaoY1 LYS 18 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 2qaoY1 LYS 18 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2qaoY1 LYS 18 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 2qaoY1 LYS 18 HD3 0.03 -0.00 0.03 -0.04 1.68 1.71 2qaoY1 LYS 18 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2qaoY1 LYS 18 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 2qaoY1 HIS 19 H 0.14 0.37 -0.96 -0.55 8.41 7.42 2qaoY1 HIS 19 HA 0.05 0.18 0.82 -0.75 4.63 4.93 2qaoY1 HIS 19 HB2 0.06 0.38 0.07 -0.04 3.26 3.74 2qaoY1 HIS 19 HB3 0.07 0.05 -0.05 -0.04 3.20 3.22 2qaoY1 HIS 19 HD2 0.42 0.01 0.00 -0.04 6.97 7.36 2qaoY1 HIS 19 HE1 0.06 0.04 -0.06 -0.04 7.75 7.74 2qaoY1 LYS 20 H 0.13 0.43 0.08 -0.55 8.42 8.50 2qaoY1 LYS 20 HA 0.03 0.10 0.34 -0.75 4.32 4.04 2qaoY1 LYS 20 HB2 0.03 0.03 0.00 -0.04 1.87 1.90 2qaoY1 LYS 20 HB3 0.02 0.06 0.08 -0.04 1.79 1.92 2qaoY1 LYS 20 HG2 0.05 0.04 0.01 -0.04 1.46 1.51 2qaoY1 LYS 20 HG3 0.08 0.07 0.04 -0.04 1.46 1.61 2qaoY1 LYS 20 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 2qaoY1 LYS 20 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2qaoY1 LYS 20 HE2 0.03 0.06 -0.04 -0.04 2.99 3.01 2qaoY1 LYS 20 HE3 0.03 0.24 -0.20 -0.04 2.99 3.02 2qaoY1 ALA 21 H 0.06 0.14 -0.65 -0.55 8.40 7.40 2qaoY1 ALA 21 HA 0.02 0.08 0.38 -0.75 4.34 4.06 2qaoY1 ALA 21 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 2qaoY1 THR 22 H 0.03 0.25 -0.22 -0.55 8.28 7.80 2qaoY1 THR 22 HA -0.00 0.01 0.46 -0.75 4.39 4.11 2qaoY1 THR 22 HB -0.02 -0.04 0.11 -0.04 4.32 4.33 2qaoY1 THR 22 HG23 0.03 -0.02 0.11 -0.04 1.22 1.31 2qaoY1 LEU 23 H -0.01 0.83 -0.10 -0.55 8.37 8.54 2qaoY1 LEU 23 HA -0.06 0.01 0.29 -0.75 4.35 3.84 2qaoY1 LEU 23 HB2 -0.02 0.00 -0.06 -0.04 1.64 1.52 2qaoY1 LEU 23 HB3 -0.02 0.13 0.02 -0.04 1.64 1.73 2qaoY1 LEU 23 HG -0.05 -0.06 0.00 -0.04 1.64 1.49 2qaoY1 LEU 23 HD13 -0.05 -0.04 0.07 -0.04 0.93 0.87 2qaoY1 LEU 23 HD23 -0.12 -0.00 0.02 -0.04 0.89 0.75 2qaoY1 LEU 24 H -0.01 0.23 -0.91 -0.55 8.37 7.13 2qaoY1 LEU 24 HA -0.03 0.07 0.48 -0.75 4.35 4.11 2qaoY1 LEU 24 HB2 -0.01 0.02 0.09 -0.04 1.64 1.71 2qaoY1 LEU 24 HB3 -0.01 0.35 0.22 -0.04 1.64 2.16 2qaoY1 LEU 24 HG -0.01 -0.02 -0.33 -0.04 1.64 1.23 2qaoY1 LEU 24 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.85 2qaoY1 LEU 24 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2qaoY1 GLY 25 H -0.02 0.32 -0.00 -0.55 8.43 8.19 2qaoY1 GLY 25 HA2 -0.02 0.00 0.35 -0.51 4.01 3.83 2qaoY1 GLY 25 HA3 -0.02 -0.00 0.33 -0.51 4.01 3.81 2qaoY1 LEU 26 H -0.05 0.28 -0.66 -0.55 8.37 7.40 2qaoY1 LEU 26 HA -0.05 0.09 0.56 -0.75 4.35 4.20 2qaoY1 LEU 26 HB2 -0.08 0.03 -0.08 -0.04 1.64 1.47 2qaoY1 LEU 26 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.49 2qaoY1 LEU 26 HG -0.05 0.22 -0.11 -0.04 1.64 1.65 2qaoY1 LEU 26 HD13 -0.06 -0.00 -0.18 -0.04 0.93 0.65 2qaoY1 LEU 26 HD23 -0.04 -0.05 -0.27 -0.04 0.89 0.49 2qaoY1 GLY 27 H -0.06 0.75 -0.39 -0.55 8.43 8.18 2qaoY1 GLY 27 HA2 -0.08 0.04 0.29 -0.51 4.01 3.75 2qaoY1 GLY 27 HA3 -0.11 -0.01 0.29 -0.51 4.01 3.67 2qaoY1 LEU 28 H -0.14 0.13 -0.62 -0.55 8.37 7.20 2qaoY1 LEU 28 HA -0.40 -0.09 0.31 -0.75 4.35 3.41 2qaoY1 LEU 28 HB2 -0.10 0.11 0.13 -0.04 1.64 1.74 2qaoY1 LEU 28 HB3 -0.09 -0.03 -0.06 -0.04 1.64 1.41 2qaoY1 LEU 28 HG -0.12 0.01 -0.18 -0.04 1.64 1.31 2qaoY1 LEU 28 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.70 2qaoY1 LEU 28 HD23 -0.12 -0.06 -0.27 -0.04 0.89 0.40 2qaoY1 ARG 29 H -0.19 0.11 0.25 -0.55 8.46 8.08 2qaoY1 ARG 29 HA 0.01 0.15 0.61 -0.75 4.34 4.35 2qaoY1 ARG 29 HB2 0.31 -0.14 0.24 -0.04 1.90 2.27 2qaoY1 ARG 29 HB3 0.08 -0.04 0.05 -0.04 1.80 1.86 2qaoY1 ARG 29 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 2qaoY1 ARG 29 HG3 0.01 0.30 0.05 -0.04 1.67 1.99 2qaoY1 ARG 29 HD2 0.14 0.00 0.05 -0.04 3.22 3.37 2qaoY1 ARG 29 HD3 0.07 -0.06 0.02 -0.04 3.22 3.21 2qaoY1 ARG 30 H 0.19 0.04 0.11 -0.55 8.46 8.25 2qaoY1 ARG 30 HA 0.03 0.15 0.41 -0.75 4.34 4.19 2qaoY1 ARG 30 HB2 0.05 -0.01 0.06 -0.04 1.90 1.95 2qaoY1 ARG 30 HB3 0.02 -0.17 0.17 -0.04 1.80 1.78 2qaoY1 ARG 30 HG2 -0.00 0.04 0.04 -0.04 1.67 1.70 2qaoY1 ARG 30 HG3 0.02 0.05 0.04 -0.04 1.67 1.74 2qaoY1 ARG 30 HD2 0.02 0.05 0.02 -0.04 3.22 3.28 2qaoY1 ARG 30 HD3 0.10 -0.14 0.13 -0.04 3.22 3.27 2qaoY1 ILE 31 H 0.02 0.13 0.10 -0.55 8.25 7.95 2qaoY1 ILE 31 HA 0.00 0.30 0.45 -0.75 4.18 4.18 2qaoY1 ILE 31 HB -0.00 0.14 -0.24 -0.04 1.89 1.75 2qaoY1 ILE 31 HG12 0.00 -0.09 0.02 -0.04 1.49 1.38 2qaoY1 ILE 31 HG13 0.00 0.06 -0.41 -0.04 1.21 0.82 2qaoY1 ILE 31 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 2qaoY1 ILE 31 HD13 0.00 0.02 -0.04 -0.04 0.88 0.82 2qaoY1 GLY 32 H 0.02 0.04 -0.13 -0.55 8.43 7.81 2qaoY1 GLY 32 HA2 0.01 0.17 0.80 -0.51 4.01 4.49 2qaoY1 GLY 32 HA3 0.00 0.07 0.28 -0.51 4.01 3.86 2qaoY1 HIS 33 H 0.11 0.13 -0.48 -0.55 8.41 7.63 2qaoY1 HIS 33 HA -0.01 0.06 0.36 -0.75 4.63 4.28 2qaoY1 HIS 33 HB2 -0.02 -0.10 0.01 -0.04 3.26 3.11 2qaoY1 HIS 33 HB3 -0.02 -0.07 -0.01 -0.04 3.20 3.06 2qaoY1 HIS 33 HD2 -0.01 0.31 -0.88 -0.04 6.97 6.34 2qaoY1 HIS 33 HE1 -0.01 0.01 0.05 -0.04 7.75 7.76 2qaoY1 THR 34 H 0.12 -0.15 -0.10 -0.55 8.28 7.60 2qaoY1 THR 34 HA 0.05 0.26 0.65 -0.75 4.39 4.59 2qaoY1 THR 34 HB 0.04 0.28 0.14 -0.04 4.32 4.74 2qaoY1 THR 34 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2qaoY1 VAL 35 H 0.02 0.28 0.12 -0.55 8.24 8.10 2qaoY1 VAL 35 HA 0.08 0.20 0.90 -0.75 4.13 4.56 2qaoY1 VAL 35 HB -0.06 -0.00 -0.27 -0.04 2.12 1.74 2qaoY1 VAL 35 HG13 -0.07 0.07 -0.13 -0.04 0.97 0.80 2qaoY1 VAL 35 HG23 0.01 0.04 -0.07 -0.04 0.95 0.89 2qaoY1 GLU 36 H 0.03 0.18 0.16 -0.55 8.60 8.42 2qaoY1 GLU 36 HA 0.00 0.17 0.87 -0.75 4.29 4.58 2qaoY1 GLU 36 HB2 0.01 -0.05 0.04 -0.04 2.09 2.04 2qaoY1 GLU 36 HB3 0.01 -0.02 0.15 -0.04 1.99 2.08 2qaoY1 GLU 36 HG2 0.00 0.28 -0.16 -0.04 2.34 2.42 2qaoY1 GLU 36 HG3 0.00 -0.11 -0.15 -0.04 2.34 2.04 2qaoY1 ARG 37 H -0.01 0.66 0.23 -0.55 8.46 8.80 2qaoY1 ARG 37 HA -0.01 0.12 0.87 -0.75 4.34 4.57 2qaoY1 ARG 37 HB2 -0.02 0.00 -0.11 -0.04 1.90 1.73 2qaoY1 ARG 37 HB3 -0.01 0.13 0.17 -0.04 1.80 2.04 2qaoY1 ARG 37 HG2 -0.01 -0.12 0.09 -0.04 1.67 1.58 2qaoY1 ARG 37 HG3 -0.01 0.02 0.14 -0.04 1.67 1.78 2qaoY1 ARG 37 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 2qaoY1 ARG 37 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 2qaoY1 GLU 38 H -0.01 -0.04 0.16 -0.55 8.60 8.16 2qaoY1 GLU 38 HA -0.00 0.30 0.95 -0.75 4.29 4.78 2qaoY1 GLU 38 HB2 -0.01 -0.14 0.15 -0.04 2.09 2.06 2qaoY1 GLU 38 HB3 -0.00 -0.14 0.24 -0.04 1.99 2.04 2qaoY1 GLU 38 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 2qaoY1 GLU 38 HG3 -0.00 0.15 -0.08 -0.04 2.34 2.37 2qaoY1 ASP 39 H -0.00 0.11 0.09 -0.55 8.40 8.04 2qaoY1 ASP 39 HA -0.01 0.20 0.68 -0.75 4.63 4.75 2qaoY1 ASP 39 HB2 -0.00 0.04 -0.37 -0.04 2.71 2.33 2qaoY1 ASP 39 HB3 -0.00 0.01 -0.05 -0.04 2.70 2.62 2qaoY1 THR 40 H -0.00 0.03 0.04 -0.55 8.28 7.80 2qaoY1 THR 40 HA -0.00 0.21 0.47 -0.75 4.39 4.31 2qaoY1 THR 40 HB -0.00 -0.19 0.13 -0.04 4.32 4.21 2qaoY1 THR 40 HG23 -0.00 -0.02 0.06 -0.04 1.22 1.21 2qaoY1 PRO 41 HA -0.00 0.11 0.33 -0.51 4.44 4.37 2qaoY1 PRO 41 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.26 2qaoY1 PRO 41 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 2qaoY1 PRO 41 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 2qaoY1 PRO 41 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 2qaoY1 PRO 41 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 2qaoY1 PRO 41 HD3 -0.00 0.21 0.26 -0.04 3.65 4.07 2qaoY1 ALA 42 H -0.00 0.02 -0.57 -0.55 8.40 7.30 2qaoY1 ALA 42 HA -0.00 0.13 0.42 -0.75 4.34 4.13 2qaoY1 ALA 42 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 2qaoY1 ILE 43 H -0.01 0.07 -0.03 -0.55 8.25 7.73 2qaoY1 ILE 43 HA -0.01 0.07 0.34 -0.75 4.18 3.82 2qaoY1 ILE 43 HB -0.01 0.05 0.04 -0.04 1.89 1.93 2qaoY1 ILE 43 HG12 -0.01 0.16 -0.22 -0.04 1.49 1.37 2qaoY1 ILE 43 HG13 -0.01 0.07 -0.62 -0.04 1.21 0.61 2qaoY1 ILE 43 HG23 -0.01 0.06 0.03 -0.04 0.93 0.97 2qaoY1 ILE 43 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.67 2qaoY1 ARG 44 H -0.01 0.65 -0.33 -0.55 8.46 8.23 2qaoY1 ARG 44 HA -0.01 0.03 0.26 -0.75 4.34 3.87 2qaoY1 ARG 44 HB2 -0.00 0.04 -0.16 -0.04 1.90 1.74 2qaoY1 ARG 44 HB3 -0.00 0.01 -0.12 -0.04 1.80 1.65 2qaoY1 ARG 44 HG2 -0.00 0.00 -0.08 -0.04 1.67 1.54 2qaoY1 ARG 44 HG3 -0.00 -0.01 -0.16 -0.04 1.67 1.45 2qaoY1 ARG 44 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.14 2qaoY1 ARG 44 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.17 2qaoY1 GLY 45 H -0.01 0.28 -0.73 -0.55 8.43 7.42 2qaoY1 GLY 45 HA2 -0.00 0.00 0.56 -0.51 4.01 4.06 2qaoY1 GLY 45 HA3 -0.00 0.06 0.35 -0.51 4.01 3.91 2qaoY1 MET 46 H -0.01 0.58 0.06 -0.55 8.47 8.55 2qaoY1 MET 46 HA -0.01 -0.03 0.37 -0.75 4.52 4.09 2qaoY1 MET 46 HB2 -0.02 0.14 0.09 -0.04 2.15 2.32 2qaoY1 MET 46 HB3 -0.03 -0.02 -0.02 -0.04 2.03 1.92 2qaoY1 MET 46 HG2 -0.01 -0.05 -0.00 -0.04 2.63 2.52 2qaoY1 MET 46 HG3 -0.01 0.17 -0.12 -0.04 2.56 2.56 2qaoY1 MET 46 HE3 -0.02 -0.02 0.02 -0.04 2.10 2.03 2qaoY1 ILE 47 H -0.02 0.43 -0.47 -0.55 8.25 7.65 2qaoY1 ILE 47 HA -0.04 0.03 0.21 -0.75 4.18 3.63 2qaoY1 ILE 47 HB -0.01 0.13 0.03 -0.04 1.89 1.99 2qaoY1 ILE 47 HG12 -0.02 0.49 0.02 -0.04 1.49 1.94 2qaoY1 ILE 47 HG13 -0.02 -0.06 -0.11 -0.04 1.21 0.98 2qaoY1 ILE 47 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2qaoY1 ILE 47 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.63 2qaoY1 ASN 48 H -0.01 0.35 -0.17 -0.55 8.53 8.15 2qaoY1 ASN 48 HA 0.01 -0.03 0.30 -0.75 4.76 4.29 2qaoY1 ASN 48 HB2 0.01 0.02 0.16 -0.04 2.88 3.03 2qaoY1 ASN 48 HB3 0.01 0.19 0.16 -0.04 2.79 3.11 2qaoY1 ASN 48 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.93 2qaoY1 ASN 48 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 2qaoY1 ALA 49 H -0.00 0.35 -0.37 -0.55 8.40 7.83 2qaoY1 ALA 49 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 2qaoY1 ALA 49 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2qaoY1 VAL 50 H -0.09 0.36 -0.02 -0.55 8.24 7.95 2qaoY1 VAL 50 HA -0.05 0.02 0.52 -0.75 4.13 3.86 2qaoY1 VAL 50 HB -0.34 -0.00 0.12 -0.04 2.12 1.86 2qaoY1 VAL 50 HG13 -0.26 -0.02 -0.00 -0.04 0.97 0.64 2qaoY1 VAL 50 HG23 -0.12 0.07 -0.07 -0.04 0.95 0.78 2qaoY1 SER 51 H 0.08 0.56 -0.96 -0.55 8.46 7.59 2qaoY1 SER 51 HA -0.02 0.02 0.31 -0.75 4.49 4.05 2qaoY1 SER 51 HB2 0.04 -0.11 0.02 -0.04 3.95 3.86 2qaoY1 SER 51 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 2qaoY1 PHE 52 H 0.49 0.19 -0.17 -0.55 8.34 8.30 2qaoY1 PHE 52 HA -0.00 0.08 0.44 -0.75 4.62 4.38 2qaoY1 PHE 52 HB2 0.01 -0.02 0.15 -0.04 3.15 3.25 2qaoY1 PHE 52 HB3 0.01 -0.00 0.11 -0.04 3.06 3.13 2qaoY1 PHE 52 HD2 -0.00 0.04 0.04 -0.04 7.28 7.31 2qaoY1 PHE 52 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.23 2qaoY1 PHE 52 HZ 0.27 -0.11 -0.03 -0.04 7.32 7.41 2qaoY1 MET 53 H -0.33 0.45 -0.95 -0.55 8.47 7.09 2qaoY1 MET 53 HA -0.26 0.03 0.85 -0.75 4.52 4.38 2qaoY1 MET 53 HB2 -0.62 0.02 0.07 -0.04 2.15 1.58 2qaoY1 MET 53 HB3 -0.32 0.10 0.28 -0.04 2.03 2.05 2qaoY1 MET 53 HG2 -0.40 0.04 -0.02 -0.04 2.63 2.20 2qaoY1 MET 53 HG3 -1.72 -0.09 -0.41 -0.04 2.56 0.29 2qaoY1 MET 53 HE3 -0.16 0.03 -0.02 -0.04 2.10 1.92 2qaoY1 VAL 54 H -0.10 0.44 -0.00 -0.55 8.24 8.03 2qaoY1 VAL 54 HA -0.07 0.37 0.67 -0.75 4.13 4.34 2qaoY1 VAL 54 HB -0.05 -0.20 -0.02 -0.04 2.12 1.81 2qaoY1 VAL 54 HG13 -0.10 0.06 -0.15 -0.04 0.97 0.74 2qaoY1 VAL 54 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.84 2qaoY1 LYS 55 H -0.03 0.12 -0.01 -0.55 8.42 7.94 2qaoY1 LYS 55 HA -0.01 0.19 0.84 -0.75 4.32 4.58 2qaoY1 LYS 55 HB2 -0.01 -0.08 -0.02 -0.04 1.87 1.71 2qaoY1 LYS 55 HB3 -0.01 0.02 0.13 -0.04 1.79 1.88 2qaoY1 LYS 55 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 2qaoY1 LYS 55 HG3 -0.01 0.05 -0.05 -0.04 1.46 1.41 2qaoY1 LYS 55 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 2qaoY1 LYS 55 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.55 2qaoY1 LYS 55 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2qaoY1 LYS 55 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2qaoY1 VAL 56 H -0.01 0.17 -0.08 -0.55 8.24 7.77 2qaoY1 VAL 56 HA -0.01 0.20 0.49 -0.75 4.13 4.06 2qaoY1 VAL 56 HB -0.01 -0.03 -0.04 -0.04 2.12 2.00 2qaoY1 VAL 56 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2qaoY1 VAL 56 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 2qaoY1 GLU 57 H -0.01 0.45 0.30 -0.55 8.60 8.79 2qaoY1 GLU 57 HA -0.00 0.09 0.75 -0.75 4.29 4.38 2qaoY1 GLU 57 HB2 -0.00 0.06 0.09 -0.04 2.09 2.20 2qaoY1 GLU 57 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 2qaoY1 GLU 57 HG2 -0.00 0.14 -0.25 -0.04 2.34 2.19 2qaoY1 GLU 57 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.20 2qaoY1 GLU 58 H -0.00 0.21 0.04 -0.55 8.60 8.30 2qaoY1 GLU 58 HA -0.00 0.14 0.85 -0.75 4.29 4.52 2qaoY1 GLU 58 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 2qaoY1 GLU 58 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 2qaoY1 GLU 58 HG2 -0.00 0.06 -0.08 -0.04 2.34 2.28 2qaoY1 GLU 58 HG3 -0.00 0.04 -0.29 -0.04 2.34 2.04