============================================================================= 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 0.900 137.278 -54.038-121.987 -99.200 -91.000 HIS 33 0.900 134.072 -65.020-135.286 -99.200 -91.000 PHE 52 1.000 138.438 -59.273-119.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qozY1 ALA 1 HA 0.00 0.02 0.18 -0.75 4.34 3.78 2qozY1 ALA 1 HB3 0.00 -0.03 0.07 -0.04 1.41 1.40 2qozY1 LYS 2 H -0.00 0.01 0.01 -0.55 8.42 7.89 2qozY1 LYS 2 HA 0.00 0.18 0.59 -0.75 4.32 4.33 2qozY1 LYS 2 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 2qozY1 LYS 2 HB3 0.00 0.06 0.10 -0.04 1.79 1.91 2qozY1 LYS 2 HG2 -0.00 -0.05 0.11 -0.04 1.46 1.47 2qozY1 LYS 2 HG3 -0.00 -0.01 0.11 -0.04 1.46 1.52 2qozY1 LYS 2 HD2 -0.00 0.07 0.05 -0.04 1.69 1.77 2qozY1 LYS 2 HD3 -0.00 0.01 0.09 -0.04 1.68 1.74 2qozY1 LYS 2 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.93 2qozY1 LYS 2 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.98 2qozY1 THR 3 H -0.00 -0.15 0.10 -0.55 8.28 7.67 2qozY1 THR 3 HA 0.00 0.41 0.78 -0.75 4.39 4.83 2qozY1 THR 3 HB 0.00 0.04 -0.13 -0.04 4.32 4.19 2qozY1 THR 3 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 2qozY1 ILE 4 H -0.00 -0.08 0.05 -0.55 8.25 7.67 2qozY1 ILE 4 HA -0.00 -0.11 0.36 -0.75 4.18 3.67 2qozY1 ILE 4 HB -0.00 0.18 0.04 -0.04 1.89 2.06 2qozY1 ILE 4 HG12 -0.00 -0.15 -1.13 -0.04 1.49 0.17 2qozY1 ILE 4 HG13 -0.00 0.15 -0.43 -0.04 1.21 0.89 2qozY1 ILE 4 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 2qozY1 ILE 4 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.77 2qozY1 LYS 5 H -0.00 0.07 -0.05 -0.55 8.42 7.89 2qozY1 LYS 5 HA 0.00 0.38 1.02 -0.75 4.32 4.97 2qozY1 LYS 5 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.77 2qozY1 LYS 5 HB3 0.01 0.13 -0.07 -0.04 1.79 1.82 2qozY1 LYS 5 HG2 0.01 0.06 -0.13 -0.04 1.46 1.36 2qozY1 LYS 5 HG3 0.00 -0.06 -0.38 -0.04 1.46 0.98 2qozY1 LYS 5 HD2 0.00 0.15 -0.01 -0.04 1.69 1.78 2qozY1 LYS 5 HD3 0.00 0.00 -0.05 -0.04 1.68 1.59 2qozY1 LYS 5 HE2 -0.00 -0.18 -0.10 -0.04 2.99 2.67 2qozY1 LYS 5 HE3 -0.00 0.16 0.13 -0.04 2.99 3.25 2qozY1 ILE 6 H -0.01 0.82 0.36 -0.55 8.25 8.88 2qozY1 ILE 6 HA -0.02 0.14 0.83 -0.75 4.18 4.37 2qozY1 ILE 6 HB -0.05 -0.04 -0.06 -0.04 1.89 1.70 2qozY1 ILE 6 HG12 -0.02 0.20 -0.00 -0.04 1.49 1.63 2qozY1 ILE 6 HG13 -0.04 0.04 -0.09 -0.04 1.21 1.09 2qozY1 ILE 6 HG23 -0.05 -0.05 -0.06 -0.04 0.93 0.73 2qozY1 ILE 6 HD13 -0.02 -0.02 -0.41 -0.04 0.88 0.39 2qozY1 THR 7 H -0.04 0.17 0.03 -0.55 8.28 7.89 2qozY1 THR 7 HA -0.00 -0.11 0.58 -0.75 4.39 4.10 2qozY1 THR 7 HB -0.02 0.09 0.02 -0.04 4.32 4.38 2qozY1 THR 7 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.08 2qozY1 GLN 8 H -0.02 0.08 0.10 -0.55 8.47 8.09 2qozY1 GLN 8 HA -0.08 0.03 0.33 -0.75 4.36 3.88 2qozY1 GLN 8 HB2 -0.02 -0.05 0.15 -0.04 2.15 2.19 2qozY1 GLN 8 HB3 -0.02 -0.12 0.24 -0.04 2.02 2.08 2qozY1 GLN 8 HG2 -0.03 -0.16 -0.13 -0.04 2.40 2.04 2qozY1 GLN 8 HG3 -0.07 0.14 -0.13 -0.04 2.39 2.29 2qozY1 GLN 8 HE21 -0.03 0.08 0.01 -0.04 6.97 6.98 2qozY1 GLN 8 HE22 -0.02 -0.28 -0.01 -0.04 7.69 7.34 2qozY1 THR 9 H -0.03 0.11 -0.14 -0.55 8.28 7.68 2qozY1 THR 9 HA -0.03 -0.08 0.29 -0.75 4.39 3.82 2qozY1 THR 9 HB -0.09 0.67 0.58 -0.04 4.32 5.44 2qozY1 THR 9 HG23 -0.03 -0.05 -0.05 -0.04 1.22 1.05 2qozY1 ARG 10 H -0.10 0.69 -0.12 -0.55 8.46 8.38 2qozY1 ARG 10 HA -0.03 0.09 0.98 -0.75 4.34 4.63 2qozY1 ARG 10 HB2 -0.13 0.13 0.12 -0.04 1.90 1.98 2qozY1 ARG 10 HB3 -0.03 -0.05 0.01 -0.04 1.80 1.69 2qozY1 ARG 10 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 2qozY1 ARG 10 HG3 -0.04 0.13 -0.10 -0.04 1.67 1.62 2qozY1 ARG 10 HD2 0.04 0.06 -0.01 -0.04 3.22 3.27 2qozY1 ARG 10 HD3 0.03 -0.08 0.01 -0.04 3.22 3.14 2qozY1 SER 11 H -0.01 0.10 0.10 -0.55 8.46 8.10 2qozY1 SER 11 HA -0.01 0.06 0.33 -0.75 4.49 4.12 2qozY1 SER 11 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 2qozY1 SER 11 HB3 0.01 -0.00 0.13 -0.04 3.93 4.02 2qozY1 ALA 12 H -0.01 0.22 0.07 -0.55 8.40 8.13 2qozY1 ALA 12 HA 0.01 0.10 0.80 -0.75 4.34 4.49 2qozY1 ALA 12 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 2qozY1 ILE 13 H 0.03 0.18 -0.23 -0.55 8.25 7.68 2qozY1 ILE 13 HA 0.02 0.24 0.82 -0.75 4.18 4.51 2qozY1 ILE 13 HB 0.02 -0.04 0.07 -0.04 1.89 1.90 2qozY1 ILE 13 HG12 0.01 0.07 -0.03 -0.04 1.49 1.51 2qozY1 ILE 13 HG13 0.01 -0.08 -0.15 -0.04 1.21 0.94 2qozY1 ILE 13 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 2qozY1 ILE 13 HD13 0.01 0.00 -0.03 -0.04 0.88 0.83 2qozY1 GLY 14 H 0.05 0.06 0.10 -0.55 8.43 8.09 2qozY1 GLY 14 HA2 0.03 0.20 0.63 -0.51 4.01 4.36 2qozY1 GLY 14 HA3 0.04 -0.01 0.30 -0.51 4.01 3.83 2qozY1 ARG 15 H 0.09 -0.05 -0.26 -0.55 8.46 7.69 2qozY1 ARG 15 HA 0.21 0.00 0.36 -0.75 4.34 4.15 2qozY1 ARG 15 HB2 0.13 0.02 -0.04 -0.04 1.90 1.96 2qozY1 ARG 15 HB3 0.33 -0.02 0.02 -0.04 1.80 2.09 2qozY1 ARG 15 HG2 0.08 0.07 0.01 -0.04 1.67 1.79 2qozY1 ARG 15 HG3 0.33 0.02 0.05 -0.04 1.67 2.03 2qozY1 ARG 15 HD2 0.10 -0.29 0.10 -0.04 3.22 3.09 2qozY1 ARG 15 HD3 0.04 -0.07 0.27 -0.04 3.22 3.42 2qozY1 LEU 16 H 0.11 0.06 0.18 -0.55 8.37 8.17 2qozY1 LEU 16 HA -0.03 0.20 0.40 -0.75 4.35 4.17 2qozY1 LEU 16 HB2 -0.55 -0.09 0.09 -0.04 1.64 1.05 2qozY1 LEU 16 HB3 -0.17 -0.02 0.14 -0.04 1.64 1.55 2qozY1 LEU 16 HG -0.18 0.02 0.07 -0.04 1.64 1.52 2qozY1 LEU 16 HD13 -0.04 0.03 0.07 -0.04 0.93 0.95 2qozY1 LEU 16 HD23 -0.06 -0.01 0.12 -0.04 0.89 0.91 2qozY1 PRO 17 HA 0.01 0.14 0.44 -0.51 4.44 4.52 2qozY1 PRO 17 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.29 2qozY1 PRO 17 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2qozY1 PRO 17 HG2 -0.02 0.05 0.10 -0.04 2.03 2.13 2qozY1 PRO 17 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 2qozY1 PRO 17 HD2 -0.05 0.06 0.24 -0.04 3.68 3.88 2qozY1 PRO 17 HD3 -0.02 0.21 0.24 -0.04 3.65 4.03 2qozY1 LYS 18 H -0.08 0.14 -0.16 -0.55 8.42 7.77 2qozY1 LYS 18 HA -0.00 0.09 0.37 -0.75 4.32 4.02 2qozY1 LYS 18 HB2 -0.14 -0.03 0.03 -0.04 1.87 1.69 2qozY1 LYS 18 HB3 -0.03 0.06 0.00 -0.04 1.79 1.78 2qozY1 LYS 18 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.38 2qozY1 LYS 18 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 2qozY1 LYS 18 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2qozY1 LYS 18 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.68 2qozY1 LYS 18 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2qozY1 LYS 18 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2qozY1 HIS 19 H -0.01 0.38 -0.69 -0.55 8.41 7.54 2qozY1 HIS 19 HA 0.04 0.14 0.63 -0.75 4.63 4.68 2qozY1 HIS 19 HB2 0.06 0.23 0.04 -0.04 3.26 3.56 2qozY1 HIS 19 HB3 0.07 0.02 -0.04 -0.04 3.20 3.20 2qozY1 HIS 19 HD2 0.19 -0.13 0.10 -0.04 6.97 7.08 2qozY1 HIS 19 HE1 0.07 0.07 0.03 -0.04 7.75 7.88 2qozY1 LYS 20 H 0.12 0.46 0.01 -0.55 8.42 8.46 2qozY1 LYS 20 HA 0.04 0.04 0.34 -0.75 4.32 3.99 2qozY1 LYS 20 HB2 0.03 0.04 0.04 -0.04 1.87 1.94 2qozY1 LYS 20 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 2qozY1 LYS 20 HG2 0.05 -0.01 0.01 -0.04 1.46 1.46 2qozY1 LYS 20 HG3 0.07 0.12 -0.08 -0.04 1.46 1.53 2qozY1 LYS 20 HD2 0.02 -0.09 -0.03 -0.04 1.69 1.56 2qozY1 LYS 20 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2qozY1 LYS 20 HE2 0.04 -0.05 -0.25 -0.04 2.99 2.69 2qozY1 LYS 20 HE3 0.04 0.39 -0.17 -0.04 2.99 3.21 2qozY1 ALA 21 H 0.05 0.30 -0.76 -0.55 8.40 7.43 2qozY1 ALA 21 HA 0.02 0.04 0.41 -0.75 4.34 4.05 2qozY1 ALA 21 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 2qozY1 THR 22 H 0.06 0.37 -0.07 -0.55 8.28 8.09 2qozY1 THR 22 HA 0.02 -0.02 0.43 -0.75 4.39 4.06 2qozY1 THR 22 HB 0.02 -0.06 0.08 -0.04 4.32 4.33 2qozY1 THR 22 HG23 0.09 0.09 0.20 -0.04 1.22 1.56 2qozY1 LEU 23 H 0.02 0.73 -0.16 -0.55 8.37 8.41 2qozY1 LEU 23 HA -0.04 -0.05 0.29 -0.75 4.35 3.79 2qozY1 LEU 23 HB2 0.01 -0.06 0.05 -0.04 1.64 1.60 2qozY1 LEU 23 HB3 -0.01 0.14 -0.01 -0.04 1.64 1.71 2qozY1 LEU 23 HG -0.03 -0.06 -0.01 -0.04 1.64 1.50 2qozY1 LEU 23 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.85 2qozY1 LEU 23 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 2qozY1 LEU 24 H -0.00 0.37 -0.54 -0.55 8.37 7.65 2qozY1 LEU 24 HA -0.02 0.04 0.40 -0.75 4.35 4.02 2qozY1 LEU 24 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 2qozY1 LEU 24 HB3 0.00 0.34 0.27 -0.04 1.64 2.21 2qozY1 LEU 24 HG -0.00 -0.01 -0.31 -0.04 1.64 1.28 2qozY1 LEU 24 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2qozY1 LEU 24 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 2qozY1 GLY 25 H -0.00 0.41 0.03 -0.55 8.43 8.32 2qozY1 GLY 25 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2qozY1 GLY 25 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 2qozY1 LEU 26 H -0.03 0.42 -0.57 -0.55 8.37 7.64 2qozY1 LEU 26 HA -0.04 0.06 0.57 -0.75 4.35 4.19 2qozY1 LEU 26 HB2 -0.07 0.13 0.02 -0.04 1.64 1.68 2qozY1 LEU 26 HB3 -0.07 -0.10 0.05 -0.04 1.64 1.47 2qozY1 LEU 26 HG -0.03 0.12 -0.14 -0.04 1.64 1.55 2qozY1 LEU 26 HD13 -0.05 -0.03 -0.18 -0.04 0.93 0.63 2qozY1 LEU 26 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.73 2qozY1 GLY 27 H -0.05 0.76 -0.34 -0.55 8.43 8.26 2qozY1 GLY 27 HA2 -0.04 0.04 0.28 -0.51 4.01 3.79 2qozY1 GLY 27 HA3 -0.06 -0.01 0.32 -0.51 4.01 3.76 2qozY1 LEU 28 H -0.14 0.15 -0.64 -0.55 8.37 7.20 2qozY1 LEU 28 HA -0.69 -0.09 0.38 -0.75 4.35 3.20 2qozY1 LEU 28 HB2 -0.12 0.08 0.10 -0.04 1.64 1.66 2qozY1 LEU 28 HB3 -0.16 -0.07 -0.07 -0.04 1.64 1.30 2qozY1 LEU 28 HG -0.14 0.10 -0.17 -0.04 1.64 1.39 2qozY1 LEU 28 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 2qozY1 LEU 28 HD23 -0.19 -0.05 -0.17 -0.04 0.89 0.45 2qozY1 ARG 29 H -0.09 0.02 0.11 -0.55 8.46 7.95 2qozY1 ARG 29 HA 0.02 0.21 0.75 -0.75 4.34 4.57 2qozY1 ARG 29 HB2 0.33 -0.13 0.21 -0.04 1.90 2.27 2qozY1 ARG 29 HB3 0.09 -0.02 0.07 -0.04 1.80 1.90 2qozY1 ARG 29 HG2 0.05 0.03 -0.09 -0.04 1.67 1.62 2qozY1 ARG 29 HG3 0.12 0.20 -0.06 -0.04 1.67 1.90 2qozY1 ARG 29 HD2 0.09 -0.03 0.02 -0.04 3.22 3.27 2qozY1 ARG 29 HD3 0.05 -0.04 -0.00 -0.04 3.22 3.19 2qozY1 ARG 30 H 0.17 0.05 0.07 -0.55 8.46 8.20 2qozY1 ARG 30 HA 0.03 0.15 0.36 -0.75 4.34 4.13 2qozY1 ARG 30 HB2 0.05 0.00 0.09 -0.04 1.90 2.00 2qozY1 ARG 30 HB3 0.02 -0.07 0.20 -0.04 1.80 1.91 2qozY1 ARG 30 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 2qozY1 ARG 30 HG3 0.03 0.05 0.03 -0.04 1.67 1.74 2qozY1 ARG 30 HD2 0.02 0.06 0.04 -0.04 3.22 3.31 2qozY1 ARG 30 HD3 0.09 -0.11 0.11 -0.04 3.22 3.27 2qozY1 ILE 31 H 0.03 0.06 0.12 -0.55 8.25 7.90 2qozY1 ILE 31 HA 0.01 0.29 0.85 -0.75 4.18 4.57 2qozY1 ILE 31 HB -0.00 0.09 -0.14 -0.04 1.89 1.80 2qozY1 ILE 31 HG12 0.01 -0.02 0.08 -0.04 1.49 1.52 2qozY1 ILE 31 HG13 0.01 -0.33 0.18 -0.04 1.21 1.03 2qozY1 ILE 31 HG23 -0.01 0.03 -0.29 -0.04 0.93 0.62 2qozY1 ILE 31 HD13 0.00 0.04 -0.01 -0.04 0.88 0.86 2qozY1 GLY 32 H 0.02 0.10 0.11 -0.55 8.43 8.10 2qozY1 GLY 32 HA2 0.01 0.15 0.43 -0.51 4.01 4.09 2qozY1 GLY 32 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 2qozY1 HIS 33 H 0.11 -0.10 -1.25 -0.55 8.41 6.62 2qozY1 HIS 33 HA -0.01 0.05 0.25 -0.75 4.63 4.17 2qozY1 HIS 33 HB2 -0.01 -0.14 -0.21 -0.04 3.26 2.86 2qozY1 HIS 33 HB3 -0.02 -0.16 -0.04 -0.04 3.20 2.94 2qozY1 HIS 33 HD2 -0.01 0.14 -1.02 -0.04 6.97 6.03 2qozY1 HIS 33 HE1 -0.01 0.09 0.05 -0.04 7.75 7.85 2qozY1 THR 34 H 0.15 -0.11 -0.08 -0.55 8.28 7.69 2qozY1 THR 34 HA 0.05 0.24 0.47 -0.75 4.39 4.40 2qozY1 THR 34 HB 0.05 0.26 0.31 -0.04 4.32 4.89 2qozY1 THR 34 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 2qozY1 VAL 35 H 0.03 0.12 0.11 -0.55 8.24 7.95 2qozY1 VAL 35 HA 0.10 0.24 0.89 -0.75 4.13 4.59 2qozY1 VAL 35 HB 0.10 -0.01 -0.23 -0.04 2.12 1.94 2qozY1 VAL 35 HG13 -0.07 0.03 -0.17 -0.04 0.97 0.72 2qozY1 VAL 35 HG23 0.06 0.05 0.03 -0.04 0.95 1.05 2qozY1 GLU 36 H 0.03 0.21 0.17 -0.55 8.60 8.46 2qozY1 GLU 36 HA 0.01 0.26 0.97 -0.75 4.29 4.77 2qozY1 GLU 36 HB2 0.01 -0.06 0.01 -0.04 2.09 2.02 2qozY1 GLU 36 HB3 0.01 0.04 0.03 -0.04 1.99 2.02 2qozY1 GLU 36 HG2 0.00 0.07 -0.28 -0.04 2.34 2.09 2qozY1 GLU 36 HG3 0.01 -0.07 -0.34 -0.04 2.34 1.89 2qozY1 ARG 37 H -0.00 0.71 0.24 -0.55 8.46 8.86 2qozY1 ARG 37 HA -0.00 0.12 0.91 -0.75 4.34 4.62 2qozY1 ARG 37 HB2 -0.01 -0.01 -0.07 -0.04 1.90 1.77 2qozY1 ARG 37 HB3 -0.01 -0.04 0.27 -0.04 1.80 1.98 2qozY1 ARG 37 HG2 -0.01 -0.13 0.07 -0.04 1.67 1.57 2qozY1 ARG 37 HG3 -0.00 0.02 0.05 -0.04 1.67 1.69 2qozY1 ARG 37 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 2qozY1 ARG 37 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 2qozY1 GLU 38 H -0.00 0.10 0.22 -0.55 8.60 8.37 2qozY1 GLU 38 HA -0.00 0.25 0.52 -0.75 4.29 4.30 2qozY1 GLU 38 HB2 -0.00 -0.15 -0.00 -0.04 2.09 1.90 2qozY1 GLU 38 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.98 2qozY1 GLU 38 HG2 0.00 -0.00 -0.02 -0.04 2.34 2.28 2qozY1 GLU 38 HG3 0.00 0.37 -0.09 -0.04 2.34 2.57 2qozY1 ASP 39 H -0.00 0.41 -0.09 -0.55 8.40 8.18 2qozY1 ASP 39 HA -0.00 0.16 0.73 -0.75 4.63 4.77 2qozY1 ASP 39 HB2 -0.00 -0.18 -0.08 -0.04 2.71 2.40 2qozY1 ASP 39 HB3 -0.00 0.24 0.08 -0.04 2.70 2.98 2qozY1 THR 40 H -0.00 0.05 -0.35 -0.55 8.28 7.43 2qozY1 THR 40 HA 0.00 0.25 0.58 -0.75 4.39 4.46 2qozY1 THR 40 HB -0.00 -0.12 0.07 -0.04 4.32 4.23 2qozY1 THR 40 HG23 0.00 -0.10 -0.00 -0.04 1.22 1.08 2qozY1 PRO 41 HA 0.00 0.10 0.30 -0.51 4.44 4.33 2qozY1 PRO 41 HB2 0.00 -0.00 0.03 -0.04 2.28 2.27 2qozY1 PRO 41 HB3 0.00 0.07 0.05 -0.04 2.02 2.10 2qozY1 PRO 41 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 2qozY1 PRO 41 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 2qozY1 PRO 41 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 2qozY1 PRO 41 HD3 0.00 0.26 0.27 -0.04 3.65 4.14 2qozY1 ALA 42 H 0.00 0.09 -0.37 -0.55 8.40 7.58 2qozY1 ALA 42 HA 0.00 0.10 0.35 -0.75 4.34 4.04 2qozY1 ALA 42 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 2qozY1 ILE 43 H -0.00 0.10 -0.07 -0.55 8.25 7.73 2qozY1 ILE 43 HA -0.00 0.06 0.40 -0.75 4.18 3.88 2qozY1 ILE 43 HB -0.01 0.06 0.08 -0.04 1.89 1.97 2qozY1 ILE 43 HG12 -0.01 0.21 -0.02 -0.04 1.49 1.64 2qozY1 ILE 43 HG13 -0.01 0.04 -0.68 -0.04 1.21 0.51 2qozY1 ILE 43 HG23 -0.00 0.06 0.04 -0.04 0.93 0.99 2qozY1 ILE 43 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2qozY1 ARG 44 H -0.00 0.78 -0.25 -0.55 8.46 8.44 2qozY1 ARG 44 HA -0.00 -0.01 0.28 -0.75 4.34 3.85 2qozY1 ARG 44 HB2 -0.00 0.02 -0.25 -0.04 1.90 1.62 2qozY1 ARG 44 HB3 0.00 0.01 -0.08 -0.04 1.80 1.68 2qozY1 ARG 44 HG2 0.00 -0.00 -0.08 -0.04 1.67 1.55 2qozY1 ARG 44 HG3 0.00 -0.00 -0.05 -0.04 1.67 1.58 2qozY1 ARG 44 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2qozY1 ARG 44 HD3 -0.00 -0.04 0.05 -0.04 3.22 3.19 2qozY1 GLY 45 H 0.00 0.38 -0.78 -0.55 8.43 7.49 2qozY1 GLY 45 HA2 0.01 0.03 0.63 -0.51 4.01 4.16 2qozY1 GLY 45 HA3 0.01 0.06 0.33 -0.51 4.01 3.89 2qozY1 MET 46 H 0.00 0.40 0.10 -0.55 8.47 8.43 2qozY1 MET 46 HA 0.01 -0.00 0.39 -0.75 4.52 4.17 2qozY1 MET 46 HB2 -0.01 0.10 0.13 -0.04 2.15 2.33 2qozY1 MET 46 HB3 -0.00 -0.01 -0.01 -0.04 2.03 1.96 2qozY1 MET 46 HG2 0.01 -0.04 0.03 -0.04 2.63 2.59 2qozY1 MET 46 HG3 0.00 0.14 0.05 -0.04 2.56 2.72 2qozY1 MET 46 HE3 -0.01 -0.02 -0.16 -0.04 2.10 1.87 2qozY1 ILE 47 H -0.01 0.53 -0.27 -0.55 8.25 7.95 2qozY1 ILE 47 HA -0.03 0.01 0.23 -0.75 4.18 3.64 2qozY1 ILE 47 HB -0.01 0.09 0.02 -0.04 1.89 1.95 2qozY1 ILE 47 HG12 -0.01 0.37 -0.02 -0.04 1.49 1.79 2qozY1 ILE 47 HG13 -0.01 -0.05 -0.10 -0.04 1.21 1.00 2qozY1 ILE 47 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 2qozY1 ILE 47 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 2qozY1 ASN 48 H 0.00 0.33 -0.19 -0.55 8.53 8.13 2qozY1 ASN 48 HA 0.02 -0.01 0.34 -0.75 4.76 4.35 2qozY1 ASN 48 HB2 0.01 0.05 0.15 -0.04 2.88 3.06 2qozY1 ASN 48 HB3 0.02 0.13 0.10 -0.04 2.79 3.00 2qozY1 ASN 48 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.97 2qozY1 ASN 48 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2qozY1 ALA 49 H 0.02 0.41 -0.47 -0.55 8.40 7.81 2qozY1 ALA 49 HA 0.07 -0.04 0.38 -0.75 4.34 4.00 2qozY1 ALA 49 HB3 0.06 0.07 0.12 -0.04 1.41 1.62 2qozY1 VAL 50 H -0.02 0.56 -0.19 -0.55 8.24 8.04 2qozY1 VAL 50 HA -0.07 0.10 0.90 -0.75 4.13 4.30 2qozY1 VAL 50 HB -0.30 -0.11 0.22 -0.04 2.12 1.89 2qozY1 VAL 50 HG13 -0.14 -0.01 -0.09 -0.04 0.97 0.69 2qozY1 VAL 50 HG23 -0.09 0.05 -0.03 -0.04 0.95 0.84 2qozY1 SER 51 H 0.06 0.55 -0.37 -0.55 8.46 8.15 2qozY1 SER 51 HA -0.01 0.00 0.24 -0.75 4.49 3.97 2qozY1 SER 51 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 2qozY1 SER 51 HB3 0.03 -0.08 0.15 -0.04 3.93 3.99 2qozY1 PHE 52 H 0.44 0.05 -0.18 -0.55 8.34 8.10 2qozY1 PHE 52 HA -0.03 0.05 0.38 -0.75 4.62 4.27 2qozY1 PHE 52 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 2qozY1 PHE 52 HB3 -0.03 -0.04 0.09 -0.04 3.06 3.04 2qozY1 PHE 52 HD2 -0.06 0.00 -0.07 -0.04 7.28 7.10 2qozY1 PHE 52 HE2 -0.25 0.03 0.04 -0.04 7.38 7.16 2qozY1 PHE 52 HZ -0.11 -0.10 0.03 -0.04 7.32 7.10 2qozY1 MET 53 H -1.08 -0.04 -0.38 -0.55 8.47 6.43 2qozY1 MET 53 HA -0.66 -0.07 0.48 -0.75 4.52 3.52 2qozY1 MET 53 HB2 -0.85 -0.09 0.24 -0.04 2.15 1.41 2qozY1 MET 53 HB3 -0.38 0.00 0.18 -0.04 2.03 1.78 2qozY1 MET 53 HG2 -0.42 0.07 0.00 -0.04 2.63 2.24 2qozY1 MET 53 HG3 -0.90 -0.12 0.02 -0.04 2.56 1.52 2qozY1 MET 53 HE3 -0.12 0.05 -0.05 -0.04 2.10 1.94 2qozY1 VAL 54 H -0.24 0.21 0.14 -0.55 8.24 7.81 2qozY1 VAL 54 HA -0.11 0.47 0.65 -0.75 4.13 4.37 2qozY1 VAL 54 HB -0.08 -0.28 0.04 -0.04 2.12 1.76 2qozY1 VAL 54 HG13 -0.12 -0.03 -0.03 -0.04 0.97 0.75 2qozY1 VAL 54 HG23 -0.08 0.00 -0.23 -0.04 0.95 0.61 2qozY1 LYS 55 H -0.05 0.25 0.14 -0.55 8.42 8.21 2qozY1 LYS 55 HA -0.03 0.13 0.70 -0.75 4.32 4.37 2qozY1 LYS 55 HB2 -0.03 0.16 -0.19 -0.04 1.87 1.76 2qozY1 LYS 55 HB3 -0.03 -0.10 0.07 -0.04 1.79 1.69 2qozY1 LYS 55 HG2 -0.01 -0.06 -0.15 -0.04 1.46 1.20 2qozY1 LYS 55 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 2qozY1 LYS 55 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 2qozY1 LYS 55 HD3 -0.01 0.10 -0.02 -0.04 1.68 1.70 2qozY1 LYS 55 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 2qozY1 LYS 55 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2qozY1 VAL 56 H -0.02 0.16 0.07 -0.55 8.24 7.90 2qozY1 VAL 56 HA -0.02 0.21 0.79 -0.75 4.13 4.37 2qozY1 VAL 56 HB -0.01 0.01 0.09 -0.04 2.12 2.17 2qozY1 VAL 56 HG13 -0.01 -0.06 -0.10 -0.04 0.97 0.76 2qozY1 VAL 56 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 2qozY1 GLU 57 H -0.01 0.61 0.21 -0.55 8.60 8.87 2qozY1 GLU 57 HA -0.00 0.21 0.83 -0.75 4.29 4.57 2qozY1 GLU 57 HB2 -0.00 0.04 0.04 -0.04 2.09 2.12 2qozY1 GLU 57 HB3 -0.00 -0.05 0.23 -0.04 1.99 2.13 2qozY1 GLU 57 HG2 -0.00 0.06 -0.16 -0.04 2.34 2.19 2qozY1 GLU 57 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24 2qozY1 GLU 58 H -0.00 0.12 -0.25 -0.55 8.60 7.92 2qozY1 GLU 58 HA -0.00 -0.04 0.34 -0.75 4.29 3.83 2qozY1 GLU 58 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 2qozY1 GLU 58 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.97 2qozY1 GLU 58 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 2qozY1 GLU 58 HG3 -0.00 0.01 -0.05 -0.04 2.34 2.26