============================================================================= 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 0.900 137.000 -54.384-122.182 -99.200 -91.000 HIS 33 0.900 133.797 -65.472-135.786 -99.200 -91.000 PHE 52 1.000 138.168 -59.390-120.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbeY1 ALA 1 HA -0.00 0.00 0.15 -0.75 4.34 3.73 2qbeY1 ALA 1 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 2qbeY1 LYS 2 H -0.01 0.11 0.04 -0.55 8.42 8.01 2qbeY1 LYS 2 HA -0.01 0.07 0.42 -0.75 4.32 4.05 2qbeY1 LYS 2 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 2qbeY1 LYS 2 HB3 -0.01 0.03 0.14 -0.04 1.79 1.91 2qbeY1 LYS 2 HG2 -0.01 -0.21 0.24 -0.04 1.46 1.43 2qbeY1 LYS 2 HG3 -0.01 0.01 0.15 -0.04 1.46 1.57 2qbeY1 LYS 2 HD2 -0.01 -0.07 0.10 -0.04 1.69 1.67 2qbeY1 LYS 2 HD3 -0.01 0.06 0.14 -0.04 1.68 1.84 2qbeY1 LYS 2 HE2 -0.01 0.13 0.03 -0.04 2.99 3.10 2qbeY1 LYS 2 HE3 -0.01 -0.13 0.10 -0.04 2.99 2.92 2qbeY1 THR 3 H -0.01 -0.23 0.16 -0.55 8.28 7.66 2qbeY1 THR 3 HA -0.01 0.10 0.59 -0.75 4.39 4.32 2qbeY1 THR 3 HB -0.02 0.26 0.11 -0.04 4.32 4.63 2qbeY1 THR 3 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 2qbeY1 ILE 4 H -0.01 -0.24 0.17 -0.55 8.25 7.61 2qbeY1 ILE 4 HA -0.01 0.26 0.54 -0.75 4.18 4.22 2qbeY1 ILE 4 HB -0.01 0.40 0.04 -0.04 1.89 2.28 2qbeY1 ILE 4 HG12 -0.01 -0.06 -0.38 -0.04 1.49 1.00 2qbeY1 ILE 4 HG13 -0.01 -0.02 -0.14 -0.04 1.21 1.00 2qbeY1 ILE 4 HG23 -0.02 -0.05 -0.17 -0.04 0.93 0.65 2qbeY1 ILE 4 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 2qbeY1 LYS 5 H -0.02 0.11 0.31 -0.55 8.42 8.27 2qbeY1 LYS 5 HA -0.04 0.34 1.13 -0.75 4.32 5.00 2qbeY1 LYS 5 HB2 -0.02 -0.10 0.15 -0.04 1.87 1.86 2qbeY1 LYS 5 HB3 -0.03 0.11 -0.04 -0.04 1.79 1.78 2qbeY1 LYS 5 HG2 -0.03 0.08 -0.27 -0.04 1.46 1.20 2qbeY1 LYS 5 HG3 -0.02 -0.08 -0.09 -0.04 1.46 1.23 2qbeY1 LYS 5 HD2 -0.03 0.06 -0.11 -0.04 1.69 1.58 2qbeY1 LYS 5 HD3 -0.02 -0.04 -0.08 -0.04 1.68 1.50 2qbeY1 LYS 5 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 2qbeY1 LYS 5 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.89 2qbeY1 ILE 6 H -0.05 0.59 0.32 -0.55 8.25 8.56 2qbeY1 ILE 6 HA -0.03 0.29 0.75 -0.75 4.18 4.43 2qbeY1 ILE 6 HB -0.05 -0.11 0.02 -0.04 1.89 1.71 2qbeY1 ILE 6 HG12 -0.04 0.16 0.07 -0.04 1.49 1.63 2qbeY1 ILE 6 HG13 -0.03 0.02 -0.02 -0.04 1.21 1.13 2qbeY1 ILE 6 HG23 -0.04 -0.05 0.05 -0.04 0.93 0.86 2qbeY1 ILE 6 HD13 -0.03 -0.02 -0.22 -0.04 0.88 0.57 2qbeY1 THR 7 H -0.04 0.27 0.27 -0.55 8.28 8.23 2qbeY1 THR 7 HA -0.03 -0.07 0.58 -0.75 4.39 4.12 2qbeY1 THR 7 HB -0.03 -0.05 -0.05 -0.04 4.32 4.15 2qbeY1 THR 7 HG23 -0.01 -0.07 -0.10 -0.04 1.22 0.99 2qbeY1 GLN 8 H 0.00 -0.03 -0.05 -0.55 8.47 7.85 2qbeY1 GLN 8 HA -0.04 0.19 0.48 -0.75 4.36 4.24 2qbeY1 GLN 8 HB2 0.03 -0.12 0.04 -0.04 2.15 2.05 2qbeY1 GLN 8 HB3 -0.00 -0.05 -0.52 -0.04 2.02 1.41 2qbeY1 GLN 8 HG2 -0.01 -0.17 -0.11 -0.04 2.40 2.07 2qbeY1 GLN 8 HG3 -0.04 0.36 -0.10 -0.04 2.39 2.57 2qbeY1 GLN 8 HE21 0.00 0.06 -0.33 -0.04 6.97 6.66 2qbeY1 GLN 8 HE22 0.01 0.32 -0.39 -0.04 7.69 7.59 2qbeY1 THR 9 H -0.02 -0.05 -0.28 -0.55 8.28 7.37 2qbeY1 THR 9 HA -0.02 -0.05 0.25 -0.75 4.39 3.82 2qbeY1 THR 9 HB -0.08 0.05 -0.11 -0.04 4.32 4.14 2qbeY1 THR 9 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 2qbeY1 ARG 10 H -0.08 0.51 0.46 -0.55 8.46 8.80 2qbeY1 ARG 10 HA -0.02 0.11 0.93 -0.75 4.34 4.61 2qbeY1 ARG 10 HB2 -0.07 0.08 0.14 -0.04 1.90 2.01 2qbeY1 ARG 10 HB3 0.00 -0.10 0.15 -0.04 1.80 1.82 2qbeY1 ARG 10 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 2qbeY1 ARG 10 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.67 2qbeY1 ARG 10 HD2 0.08 0.11 0.07 -0.04 3.22 3.44 2qbeY1 ARG 10 HD3 0.05 -0.08 0.05 -0.04 3.22 3.21 2qbeY1 SER 11 H -0.00 0.06 0.16 -0.55 8.46 8.13 2qbeY1 SER 11 HA -0.01 0.12 0.49 -0.75 4.49 4.34 2qbeY1 SER 11 HB2 0.00 0.05 0.10 -0.04 3.95 4.06 2qbeY1 SER 11 HB3 0.01 -0.00 0.13 -0.04 3.93 4.03 2qbeY1 ALA 12 H -0.00 0.19 0.05 -0.55 8.40 8.09 2qbeY1 ALA 12 HA 0.03 0.15 0.84 -0.75 4.34 4.61 2qbeY1 ALA 12 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2qbeY1 ILE 13 H 0.03 0.12 -0.21 -0.55 8.25 7.63 2qbeY1 ILE 13 HA 0.02 0.18 0.59 -0.75 4.18 4.21 2qbeY1 ILE 13 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 2qbeY1 ILE 13 HG12 0.01 0.06 -0.00 -0.04 1.49 1.52 2qbeY1 ILE 13 HG13 0.01 -0.12 -0.00 -0.04 1.21 1.06 2qbeY1 ILE 13 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 2qbeY1 ILE 13 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 2qbeY1 GLY 14 H 0.05 0.05 -0.03 -0.55 8.43 7.95 2qbeY1 GLY 14 HA2 0.03 0.26 0.80 -0.51 4.01 4.59 2qbeY1 GLY 14 HA3 0.04 -0.01 0.30 -0.51 4.01 3.83 2qbeY1 ARG 15 H 0.08 0.06 -0.48 -0.55 8.46 7.57 2qbeY1 ARG 15 HA 0.17 0.09 0.47 -0.75 4.34 4.31 2qbeY1 ARG 15 HB2 0.13 0.06 -0.02 -0.04 1.90 2.03 2qbeY1 ARG 15 HB3 0.33 -0.07 0.05 -0.04 1.80 2.08 2qbeY1 ARG 15 HG2 0.16 0.08 0.00 -0.04 1.67 1.87 2qbeY1 ARG 15 HG3 0.45 0.00 0.02 -0.04 1.67 2.11 2qbeY1 ARG 15 HD2 0.13 -0.26 -0.15 -0.04 3.22 2.90 2qbeY1 ARG 15 HD3 0.08 -0.01 0.20 -0.04 3.22 3.44 2qbeY1 LEU 16 H 0.05 0.08 0.15 -0.55 8.37 8.09 2qbeY1 LEU 16 HA -0.08 0.22 0.42 -0.75 4.35 4.17 2qbeY1 LEU 16 HB2 -1.00 -0.09 0.14 -0.04 1.64 0.65 2qbeY1 LEU 16 HB3 -0.28 -0.06 0.11 -0.04 1.64 1.37 2qbeY1 LEU 16 HG -0.29 0.02 0.06 -0.04 1.64 1.39 2qbeY1 LEU 16 HD13 -0.08 0.03 0.04 -0.04 0.93 0.88 2qbeY1 LEU 16 HD23 -0.13 0.00 0.09 -0.04 0.89 0.81 2qbeY1 PRO 17 HA 0.00 0.15 0.42 -0.51 4.44 4.51 2qbeY1 PRO 17 HB2 -0.02 -0.00 0.05 -0.04 2.28 2.27 2qbeY1 PRO 17 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2qbeY1 PRO 17 HG2 -0.02 0.06 0.09 -0.04 2.03 2.11 2qbeY1 PRO 17 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 2qbeY1 PRO 17 HD2 -0.06 0.06 0.23 -0.04 3.68 3.86 2qbeY1 PRO 17 HD3 -0.04 0.21 0.23 -0.04 3.65 4.01 2qbeY1 LYS 18 H -0.08 0.11 -0.24 -0.55 8.42 7.66 2qbeY1 LYS 18 HA 0.02 0.16 0.53 -0.75 4.32 4.28 2qbeY1 LYS 18 HB2 -0.06 -0.02 0.04 -0.04 1.87 1.79 2qbeY1 LYS 18 HB3 0.05 0.04 -0.01 -0.04 1.79 1.83 2qbeY1 LYS 18 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 2qbeY1 LYS 18 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 2qbeY1 LYS 18 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2qbeY1 LYS 18 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 2qbeY1 LYS 18 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2qbeY1 LYS 18 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2qbeY1 HIS 19 H -0.01 0.21 -0.37 -0.55 8.41 7.70 2qbeY1 HIS 19 HA 0.06 0.08 0.50 -0.75 4.63 4.51 2qbeY1 HIS 19 HB2 0.08 0.20 0.12 -0.04 3.26 3.63 2qbeY1 HIS 19 HB3 0.09 0.07 -0.02 -0.04 3.20 3.29 2qbeY1 HIS 19 HD2 0.30 -0.05 0.09 -0.04 6.97 7.26 2qbeY1 HIS 19 HE1 0.07 0.05 -0.04 -0.04 7.75 7.79 2qbeY1 LYS 20 H 0.12 0.51 -0.06 -0.55 8.42 8.44 2qbeY1 LYS 20 HA 0.05 0.06 0.31 -0.75 4.32 3.99 2qbeY1 LYS 20 HB2 0.04 0.07 -0.02 -0.04 1.87 1.91 2qbeY1 LYS 20 HB3 0.03 0.03 0.04 -0.04 1.79 1.85 2qbeY1 LYS 20 HG2 0.06 -0.01 -0.01 -0.04 1.46 1.45 2qbeY1 LYS 20 HG3 0.06 0.17 -0.12 -0.04 1.46 1.53 2qbeY1 LYS 20 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.57 2qbeY1 LYS 20 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 2qbeY1 LYS 20 HE2 0.04 -0.07 -0.19 -0.04 2.99 2.72 2qbeY1 LYS 20 HE3 0.03 0.08 -0.28 -0.04 2.99 2.78 2qbeY1 ALA 21 H 0.06 0.05 -1.01 -0.55 8.40 6.95 2qbeY1 ALA 21 HA 0.03 0.06 0.42 -0.75 4.34 4.09 2qbeY1 ALA 21 HB3 0.03 0.11 0.12 -0.04 1.41 1.64 2qbeY1 THR 22 H 0.07 0.52 0.06 -0.55 8.28 8.38 2qbeY1 THR 22 HA 0.03 -0.02 0.44 -0.75 4.39 4.08 2qbeY1 THR 22 HB 0.03 -0.05 0.11 -0.04 4.32 4.36 2qbeY1 THR 22 HG23 0.08 0.12 0.19 -0.04 1.22 1.57 2qbeY1 LEU 23 H 0.04 0.88 -0.11 -0.55 8.37 8.63 2qbeY1 LEU 23 HA -0.01 -0.04 0.26 -0.75 4.35 3.81 2qbeY1 LEU 23 HB2 0.02 0.06 0.06 -0.04 1.64 1.74 2qbeY1 LEU 23 HB3 0.01 0.14 -0.06 -0.04 1.64 1.69 2qbeY1 LEU 23 HG -0.02 -0.08 -0.07 -0.04 1.64 1.44 2qbeY1 LEU 23 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2qbeY1 LEU 23 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.75 2qbeY1 LEU 24 H 0.02 0.33 -0.72 -0.55 8.37 7.46 2qbeY1 LEU 24 HA 0.02 0.07 0.42 -0.75 4.35 4.10 2qbeY1 LEU 24 HB2 0.02 0.04 0.15 -0.04 1.64 1.80 2qbeY1 LEU 24 HB3 0.02 0.28 0.24 -0.04 1.64 2.14 2qbeY1 LEU 24 HG 0.01 -0.03 -0.23 -0.04 1.64 1.35 2qbeY1 LEU 24 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2qbeY1 LEU 24 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 2qbeY1 GLY 25 H 0.02 0.36 0.06 -0.55 8.43 8.32 2qbeY1 GLY 25 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 2qbeY1 GLY 25 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 2qbeY1 LEU 26 H 0.01 0.50 -0.30 -0.55 8.37 8.04 2qbeY1 LEU 26 HA -0.01 0.02 0.41 -0.75 4.35 4.02 2qbeY1 LEU 26 HB2 -0.00 0.14 0.00 -0.04 1.64 1.74 2qbeY1 LEU 26 HB3 -0.01 -0.10 0.03 -0.04 1.64 1.51 2qbeY1 LEU 26 HG -0.01 0.00 -0.12 -0.04 1.64 1.47 2qbeY1 LEU 26 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.67 2qbeY1 LEU 26 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.79 2qbeY1 GLY 27 H 0.02 0.56 -0.68 -0.55 8.43 7.78 2qbeY1 GLY 27 HA2 0.05 0.07 0.31 -0.51 4.01 3.93 2qbeY1 GLY 27 HA3 0.05 -0.02 0.36 -0.51 4.01 3.89 2qbeY1 LEU 28 H 0.04 0.04 -0.72 -0.55 8.37 7.18 2qbeY1 LEU 28 HA 0.30 -0.15 0.29 -0.75 4.35 4.03 2qbeY1 LEU 28 HB2 0.02 0.12 0.06 -0.04 1.64 1.80 2qbeY1 LEU 28 HB3 0.04 0.00 -0.10 -0.04 1.64 1.55 2qbeY1 LEU 28 HG -0.00 0.07 -0.11 -0.04 1.64 1.55 2qbeY1 LEU 28 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 2qbeY1 LEU 28 HD23 -0.00 -0.05 -0.18 -0.04 0.89 0.62 2qbeY1 ARG 29 H 0.11 -0.09 0.19 -0.55 8.46 8.11 2qbeY1 ARG 29 HA -0.04 0.27 0.99 -0.75 4.34 4.80 2qbeY1 ARG 29 HB2 -0.62 -0.13 0.22 -0.04 1.90 1.33 2qbeY1 ARG 29 HB3 -0.19 -0.04 0.05 -0.04 1.80 1.58 2qbeY1 ARG 29 HG2 -0.05 0.06 -0.09 -0.04 1.67 1.54 2qbeY1 ARG 29 HG3 -0.08 0.28 -0.04 -0.04 1.67 1.79 2qbeY1 ARG 29 HD2 -0.17 -0.04 0.02 -0.04 3.22 2.99 2qbeY1 ARG 29 HD3 -0.10 -0.05 0.00 -0.04 3.22 3.03 2qbeY1 ARG 30 H -0.23 0.04 0.18 -0.55 8.46 7.90 2qbeY1 ARG 30 HA -0.05 0.21 0.52 -0.75 4.34 4.27 2qbeY1 ARG 30 HB2 -0.03 -0.11 0.06 -0.04 1.90 1.78 2qbeY1 ARG 30 HB3 -0.03 -0.02 0.15 -0.04 1.80 1.86 2qbeY1 ARG 30 HG2 -0.06 0.06 0.03 -0.04 1.67 1.66 2qbeY1 ARG 30 HG3 -0.15 -0.02 0.06 -0.04 1.67 1.52 2qbeY1 ARG 30 HD2 -0.06 0.05 0.01 -0.04 3.22 3.18 2qbeY1 ARG 30 HD3 -0.13 0.03 0.04 -0.04 3.22 3.11 2qbeY1 ILE 31 H -0.01 0.18 0.08 -0.55 8.25 7.95 2qbeY1 ILE 31 HA -0.01 0.26 0.38 -0.75 4.18 4.06 2qbeY1 ILE 31 HB -0.01 0.09 -0.12 -0.04 1.89 1.81 2qbeY1 ILE 31 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.36 2qbeY1 ILE 31 HG13 -0.00 0.04 -0.40 -0.04 1.21 0.81 2qbeY1 ILE 31 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2qbeY1 ILE 31 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.83 2qbeY1 GLY 32 H 0.03 -0.12 -0.67 -0.55 8.43 7.12 2qbeY1 GLY 32 HA2 0.01 0.08 0.50 -0.51 4.01 4.09 2qbeY1 GLY 32 HA3 0.02 0.09 0.22 -0.51 4.01 3.82 2qbeY1 HIS 33 H 0.11 0.11 -0.14 -0.55 8.41 7.95 2qbeY1 HIS 33 HA -0.01 0.06 0.35 -0.75 4.63 4.27 2qbeY1 HIS 33 HB2 -0.02 -0.06 0.20 -0.04 3.26 3.35 2qbeY1 HIS 33 HB3 -0.02 -0.08 0.10 -0.04 3.20 3.16 2qbeY1 HIS 33 HD2 -0.01 0.04 0.05 -0.04 6.97 7.01 2qbeY1 HIS 33 HE1 -0.01 0.12 -0.02 -0.04 7.75 7.80 2qbeY1 THR 34 H 0.02 -0.13 -0.13 -0.55 8.28 7.49 2qbeY1 THR 34 HA -0.07 0.20 0.31 -0.75 4.39 4.07 2qbeY1 THR 34 HB -0.03 0.27 0.19 -0.04 4.32 4.72 2qbeY1 THR 34 HG23 -0.04 0.05 -0.07 -0.04 1.22 1.11 2qbeY1 VAL 35 H -0.14 0.04 0.02 -0.55 8.24 7.62 2qbeY1 VAL 35 HA -0.19 0.26 0.97 -0.75 4.13 4.42 2qbeY1 VAL 35 HB -0.44 -0.06 -0.19 -0.04 2.12 1.39 2qbeY1 VAL 35 HG13 -0.09 0.04 -0.18 -0.04 0.97 0.70 2qbeY1 VAL 35 HG23 -0.12 0.03 0.06 -0.04 0.95 0.87 2qbeY1 GLU 36 H -0.08 0.18 0.19 -0.55 8.60 8.34 2qbeY1 GLU 36 HA -0.04 0.27 1.01 -0.75 4.29 4.77 2qbeY1 GLU 36 HB2 -0.04 -0.05 0.02 -0.04 2.09 1.98 2qbeY1 GLU 36 HB3 -0.04 -0.06 0.18 -0.04 1.99 2.04 2qbeY1 GLU 36 HG2 -0.02 0.12 -0.19 -0.04 2.34 2.21 2qbeY1 GLU 36 HG3 -0.02 0.05 -0.08 -0.04 2.34 2.25 2qbeY1 ARG 37 H -0.03 0.61 0.25 -0.55 8.46 8.74 2qbeY1 ARG 37 HA -0.02 0.12 0.90 -0.75 4.34 4.59 2qbeY1 ARG 37 HB2 -0.03 -0.02 -0.03 -0.04 1.90 1.78 2qbeY1 ARG 37 HB3 -0.02 0.05 0.17 -0.04 1.80 1.96 2qbeY1 ARG 37 HG2 -0.01 -0.08 0.06 -0.04 1.67 1.59 2qbeY1 ARG 37 HG3 -0.01 -0.05 0.15 -0.04 1.67 1.71 2qbeY1 ARG 37 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.14 2qbeY1 ARG 37 HD3 -0.01 0.06 0.01 -0.04 3.22 3.24 2qbeY1 GLU 38 H -0.01 -0.04 0.14 -0.55 8.60 8.14 2qbeY1 GLU 38 HA -0.01 0.27 0.84 -0.75 4.29 4.64 2qbeY1 GLU 38 HB2 -0.01 -0.09 0.17 -0.04 2.09 2.12 2qbeY1 GLU 38 HB3 -0.00 -0.28 0.25 -0.04 1.99 1.92 2qbeY1 GLU 38 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 2qbeY1 GLU 38 HG3 -0.01 0.10 0.05 -0.04 2.34 2.45 2qbeY1 ASP 39 H -0.00 0.09 0.05 -0.55 8.40 7.99 2qbeY1 ASP 39 HA -0.01 0.18 0.53 -0.75 4.63 4.58 2qbeY1 ASP 39 HB2 -0.01 0.14 -0.43 -0.04 2.71 2.37 2qbeY1 ASP 39 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.69 2qbeY1 THR 40 H -0.00 0.05 0.03 -0.55 8.28 7.80 2qbeY1 THR 40 HA -0.00 0.29 0.71 -0.75 4.39 4.64 2qbeY1 THR 40 HB -0.00 -0.19 0.14 -0.04 4.32 4.23 2qbeY1 THR 40 HG23 0.00 -0.03 0.06 -0.04 1.22 1.21 2qbeY1 PRO 41 HA 0.00 0.11 0.30 -0.51 4.44 4.34 2qbeY1 PRO 41 HB2 0.00 0.01 0.02 -0.04 2.28 2.26 2qbeY1 PRO 41 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 2qbeY1 PRO 41 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 2qbeY1 PRO 41 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 2qbeY1 PRO 41 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 2qbeY1 PRO 41 HD3 0.00 0.26 0.27 -0.04 3.65 4.14 2qbeY1 ALA 42 H 0.00 0.06 -0.50 -0.55 8.40 7.42 2qbeY1 ALA 42 HA 0.01 0.13 0.44 -0.75 4.34 4.16 2qbeY1 ALA 42 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 2qbeY1 ILE 43 H 0.00 0.09 -0.04 -0.55 8.25 7.76 2qbeY1 ILE 43 HA -0.00 0.08 0.39 -0.75 4.18 3.90 2qbeY1 ILE 43 HB -0.00 0.05 0.07 -0.04 1.89 1.96 2qbeY1 ILE 43 HG12 -0.01 0.08 -0.30 -0.04 1.49 1.23 2qbeY1 ILE 43 HG13 -0.01 0.08 -0.79 -0.04 1.21 0.45 2qbeY1 ILE 43 HG23 -0.00 0.08 0.09 -0.04 0.93 1.06 2qbeY1 ILE 43 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 2qbeY1 ARG 44 H -0.00 0.53 -0.43 -0.55 8.46 8.01 2qbeY1 ARG 44 HA -0.00 0.08 0.40 -0.75 4.34 4.06 2qbeY1 ARG 44 HB2 -0.00 0.02 -0.21 -0.04 1.90 1.67 2qbeY1 ARG 44 HB3 0.00 0.03 -0.11 -0.04 1.80 1.68 2qbeY1 ARG 44 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.55 2qbeY1 ARG 44 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.58 2qbeY1 ARG 44 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2qbeY1 ARG 44 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2qbeY1 GLY 45 H 0.00 0.25 -0.68 -0.55 8.43 7.46 2qbeY1 GLY 45 HA2 0.01 0.05 0.61 -0.51 4.01 4.17 2qbeY1 GLY 45 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 2qbeY1 MET 46 H 0.01 0.38 -0.09 -0.55 8.47 8.22 2qbeY1 MET 46 HA 0.02 0.01 0.39 -0.75 4.52 4.18 2qbeY1 MET 46 HB2 -0.00 0.15 0.03 -0.04 2.15 2.29 2qbeY1 MET 46 HB3 0.00 -0.03 -0.02 -0.04 2.03 1.95 2qbeY1 MET 46 HG2 0.01 -0.05 0.02 -0.04 2.63 2.58 2qbeY1 MET 46 HG3 0.01 0.15 0.04 -0.04 2.56 2.72 2qbeY1 MET 46 HE3 0.01 0.01 -0.11 -0.04 2.10 1.96 2qbeY1 ILE 47 H -0.00 0.20 -0.57 -0.55 8.25 7.33 2qbeY1 ILE 47 HA -0.02 0.06 0.15 -0.75 4.18 3.62 2qbeY1 ILE 47 HB -0.00 0.08 -0.07 -0.04 1.89 1.86 2qbeY1 ILE 47 HG12 -0.01 0.09 0.09 -0.04 1.49 1.63 2qbeY1 ILE 47 HG13 -0.01 -0.05 -0.04 -0.04 1.21 1.07 2qbeY1 ILE 47 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.67 2qbeY1 ILE 47 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 2qbeY1 ASN 48 H 0.01 0.27 -0.29 -0.55 8.53 7.97 2qbeY1 ASN 48 HA 0.02 -0.01 0.26 -0.75 4.76 4.28 2qbeY1 ASN 48 HB2 0.01 0.05 0.13 -0.04 2.88 3.03 2qbeY1 ASN 48 HB3 0.02 0.12 0.08 -0.04 2.79 2.97 2qbeY1 ASN 48 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 2qbeY1 ASN 48 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 2qbeY1 ALA 49 H 0.03 0.27 -0.45 -0.55 8.40 7.69 2qbeY1 ALA 49 HA 0.06 -0.01 0.37 -0.75 4.34 4.01 2qbeY1 ALA 49 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 2qbeY1 VAL 50 H -0.04 0.33 0.00 -0.55 8.24 7.98 2qbeY1 VAL 50 HA -0.19 0.01 0.49 -0.75 4.13 3.68 2qbeY1 VAL 50 HB -0.34 0.03 0.13 -0.04 2.12 1.89 2qbeY1 VAL 50 HG13 -0.17 -0.02 0.01 -0.04 0.97 0.76 2qbeY1 VAL 50 HG23 -0.08 0.05 -0.07 -0.04 0.95 0.81 2qbeY1 SER 51 H 0.09 0.55 -1.05 -0.55 8.46 7.51 2qbeY1 SER 51 HA -0.02 0.01 0.26 -0.75 4.49 3.99 2qbeY1 SER 51 HB2 0.04 -0.11 -0.03 -0.04 3.95 3.81 2qbeY1 SER 51 HB3 0.04 0.04 0.01 -0.04 3.93 3.97 2qbeY1 PHE 52 H 0.56 0.18 -0.15 -0.55 8.34 8.38 2qbeY1 PHE 52 HA -0.02 0.08 0.44 -0.75 4.62 4.37 2qbeY1 PHE 52 HB2 -0.02 -0.02 0.13 -0.04 3.15 3.21 2qbeY1 PHE 52 HB3 -0.03 -0.01 0.11 -0.04 3.06 3.09 2qbeY1 PHE 52 HD2 -0.06 0.04 0.04 -0.04 7.28 7.26 2qbeY1 PHE 52 HE2 -0.24 0.01 -0.03 -0.04 7.38 7.07 2qbeY1 PHE 52 HZ -0.17 -0.13 -0.01 -0.04 7.32 6.97 2qbeY1 MET 53 H -0.44 0.43 -0.89 -0.55 8.47 7.03 2qbeY1 MET 53 HA -0.25 0.05 0.92 -0.75 4.52 4.49 2qbeY1 MET 53 HB2 -0.58 0.01 0.09 -0.04 2.15 1.62 2qbeY1 MET 53 HB3 -0.30 0.13 0.26 -0.04 2.03 2.08 2qbeY1 MET 53 HG2 -0.39 0.04 -0.10 -0.04 2.63 2.14 2qbeY1 MET 53 HG3 -1.73 -0.13 -0.39 -0.04 2.56 0.27 2qbeY1 MET 53 HE3 -0.16 0.03 -0.09 -0.04 2.10 1.84 2qbeY1 VAL 54 H -0.10 0.43 -0.08 -0.55 8.24 7.94 2qbeY1 VAL 54 HA -0.07 0.51 0.63 -0.75 4.13 4.45 2qbeY1 VAL 54 HB -0.05 -0.21 0.09 -0.04 2.12 1.91 2qbeY1 VAL 54 HG13 -0.09 0.02 -0.18 -0.04 0.97 0.69 2qbeY1 VAL 54 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.75 2qbeY1 LYS 55 H -0.04 0.17 0.20 -0.55 8.42 8.20 2qbeY1 LYS 55 HA -0.02 0.11 0.70 -0.75 4.32 4.36 2qbeY1 LYS 55 HB2 -0.02 -0.08 -0.07 -0.04 1.87 1.66 2qbeY1 LYS 55 HB3 -0.01 0.06 -0.07 -0.04 1.79 1.73 2qbeY1 LYS 55 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.43 2qbeY1 LYS 55 HG3 -0.02 0.19 -0.38 -0.04 1.46 1.21 2qbeY1 LYS 55 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 2qbeY1 LYS 55 HD3 -0.02 -0.07 -0.14 -0.04 1.68 1.41 2qbeY1 LYS 55 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2qbeY1 LYS 55 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 2qbeY1 VAL 56 H -0.01 0.13 0.13 -0.55 8.24 7.93 2qbeY1 VAL 56 HA -0.02 0.35 0.92 -0.75 4.13 4.63 2qbeY1 VAL 56 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 2qbeY1 VAL 56 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.79 2qbeY1 VAL 56 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2qbeY1 GLU 57 H -0.02 0.12 0.20 -0.55 8.60 8.35 2qbeY1 GLU 57 HA -0.01 0.15 0.83 -0.75 4.29 4.51 2qbeY1 GLU 57 HB2 -0.02 -0.11 0.25 -0.04 2.09 2.18 2qbeY1 GLU 57 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.96 2qbeY1 GLU 57 HG2 -0.02 0.10 -0.47 -0.04 2.34 1.91 2qbeY1 GLU 57 HG3 -0.02 0.01 -0.08 -0.04 2.34 2.21 2qbeY1 GLU 58 H -0.01 0.26 0.01 -0.55 8.60 8.32 2qbeY1 GLU 58 HA -0.01 0.15 0.70 -0.75 4.29 4.38 2qbeY1 GLU 58 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 2qbeY1 GLU 58 HB3 -0.01 0.04 0.08 -0.04 1.99 2.07 2qbeY1 GLU 58 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.34 2qbeY1 GLU 58 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27