============================================================================= 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 0.900 137.450 -53.855-121.781 -99.200 -91.000 HIS 33 0.900 134.030 -65.895-136.082 -99.200 -91.000 PHE 52 1.000 138.390 -59.775-119.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qovY1 ALA 1 HA -0.00 -0.02 0.17 -0.75 4.34 3.73 2qovY1 ALA 1 HB3 -0.00 -0.05 0.04 -0.04 1.41 1.35 2qovY1 LYS 2 H -0.00 0.01 -0.01 -0.55 8.42 7.86 2qovY1 LYS 2 HA -0.00 0.11 0.45 -0.75 4.32 4.13 2qovY1 LYS 2 HB2 -0.00 -0.31 0.27 -0.04 1.87 1.78 2qovY1 LYS 2 HB3 -0.00 0.04 0.12 -0.04 1.79 1.91 2qovY1 LYS 2 HG2 -0.00 0.16 0.01 -0.04 1.46 1.59 2qovY1 LYS 2 HG3 -0.00 -0.12 0.09 -0.04 1.46 1.38 2qovY1 LYS 2 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 2qovY1 LYS 2 HD3 -0.00 -0.01 0.08 -0.04 1.68 1.71 2qovY1 LYS 2 HE2 -0.00 0.05 0.01 -0.04 2.99 3.00 2qovY1 LYS 2 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 2qovY1 THR 3 H -0.00 -0.22 0.16 -0.55 8.28 7.66 2qovY1 THR 3 HA -0.00 0.28 0.75 -0.75 4.39 4.66 2qovY1 THR 3 HB -0.00 0.09 -0.11 -0.04 4.32 4.25 2qovY1 THR 3 HG23 -0.00 -0.00 -0.22 -0.04 1.22 0.96 2qovY1 ILE 4 H -0.00 -0.18 0.16 -0.55 8.25 7.68 2qovY1 ILE 4 HA -0.01 -0.09 0.35 -0.75 4.18 3.68 2qovY1 ILE 4 HB -0.01 0.15 0.19 -0.04 1.89 2.18 2qovY1 ILE 4 HG12 -0.01 0.31 -0.47 -0.04 1.49 1.29 2qovY1 ILE 4 HG13 -0.01 -0.04 -0.11 -0.04 1.21 1.01 2qovY1 ILE 4 HG23 -0.01 -0.05 -0.16 -0.04 0.93 0.67 2qovY1 ILE 4 HD13 -0.00 -0.06 0.00 -0.04 0.88 0.78 2qovY1 LYS 5 H -0.00 1.02 0.25 -0.55 8.42 9.13 2qovY1 LYS 5 HA -0.00 0.35 0.76 -0.75 4.32 4.68 2qovY1 LYS 5 HB2 0.00 0.01 0.21 -0.04 1.87 2.05 2qovY1 LYS 5 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 2qovY1 LYS 5 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 2qovY1 LYS 5 HG3 0.00 -0.10 0.02 -0.04 1.46 1.34 2qovY1 LYS 5 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 2qovY1 LYS 5 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 2qovY1 LYS 5 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2qovY1 LYS 5 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2qovY1 ILE 6 H -0.02 0.13 -0.19 -0.55 8.25 7.62 2qovY1 ILE 6 HA -0.02 0.03 0.40 -0.75 4.18 3.84 2qovY1 ILE 6 HB -0.04 0.04 -0.07 -0.04 1.89 1.78 2qovY1 ILE 6 HG12 -0.04 -0.09 -0.08 -0.04 1.49 1.24 2qovY1 ILE 6 HG13 -0.05 -0.01 -0.09 -0.04 1.21 1.02 2qovY1 ILE 6 HG23 -0.03 -0.04 -0.06 -0.04 0.93 0.77 2qovY1 ILE 6 HD13 -0.03 0.01 0.03 -0.04 0.88 0.85 2qovY1 THR 7 H -0.03 0.27 0.24 -0.55 8.28 8.22 2qovY1 THR 7 HA -0.00 0.08 0.90 -0.75 4.39 4.62 2qovY1 THR 7 HB -0.02 0.02 0.06 -0.04 4.32 4.34 2qovY1 THR 7 HG23 0.00 -0.05 0.03 -0.04 1.22 1.15 2qovY1 GLN 8 H 0.00 0.05 -0.05 -0.55 8.47 7.92 2qovY1 GLN 8 HA -0.05 0.08 0.45 -0.75 4.36 4.08 2qovY1 GLN 8 HB2 0.00 -0.15 -0.20 -0.04 2.15 1.76 2qovY1 GLN 8 HB3 0.00 0.14 -0.59 -0.04 2.02 1.53 2qovY1 GLN 8 HG2 -0.01 -0.17 -0.01 -0.04 2.40 2.16 2qovY1 GLN 8 HG3 -0.04 0.24 -0.13 -0.04 2.39 2.41 2qovY1 GLN 8 HE21 -0.01 0.04 -0.08 -0.04 6.97 6.88 2qovY1 GLN 8 HE22 -0.01 -0.18 -0.04 -0.04 7.69 7.43 2qovY1 THR 9 H -0.02 -0.06 -0.03 -0.55 8.28 7.62 2qovY1 THR 9 HA -0.02 -0.10 0.35 -0.75 4.39 3.87 2qovY1 THR 9 HB -0.08 0.48 0.56 -0.04 4.32 5.23 2qovY1 THR 9 HG23 -0.02 -0.04 -0.06 -0.04 1.22 1.07 2qovY1 ARG 10 H -0.07 0.66 0.43 -0.55 8.46 8.92 2qovY1 ARG 10 HA -0.00 0.09 0.85 -0.75 4.34 4.53 2qovY1 ARG 10 HB2 0.01 -0.08 -0.06 -0.04 1.90 1.74 2qovY1 ARG 10 HB3 0.03 -0.07 0.10 -0.04 1.80 1.82 2qovY1 ARG 10 HG2 -0.04 0.01 0.17 -0.04 1.67 1.77 2qovY1 ARG 10 HG3 -0.15 0.08 0.21 -0.04 1.67 1.77 2qovY1 ARG 10 HD2 0.12 0.21 -0.14 -0.04 3.22 3.36 2qovY1 ARG 10 HD3 0.21 -0.15 -0.07 -0.04 3.22 3.17 2qovY1 SER 11 H 0.01 0.10 0.12 -0.55 8.46 8.15 2qovY1 SER 11 HA -0.00 0.16 0.62 -0.75 4.49 4.52 2qovY1 SER 11 HB2 0.01 0.03 0.06 -0.04 3.95 4.00 2qovY1 SER 11 HB3 0.01 -0.02 0.20 -0.04 3.93 4.08 2qovY1 ALA 12 H -0.01 0.33 0.10 -0.55 8.40 8.27 2qovY1 ALA 12 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 2qovY1 ALA 12 HB3 -0.02 0.03 0.11 -0.04 1.41 1.50 2qovY1 ILE 13 H 0.03 0.43 0.17 -0.55 8.25 8.34 2qovY1 ILE 13 HA 0.02 0.23 0.84 -0.75 4.18 4.53 2qovY1 ILE 13 HB 0.03 -0.01 0.14 -0.04 1.89 2.00 2qovY1 ILE 13 HG12 0.02 0.05 -0.08 -0.04 1.49 1.44 2qovY1 ILE 13 HG13 0.02 -0.06 -0.27 -0.04 1.21 0.85 2qovY1 ILE 13 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 2qovY1 ILE 13 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 2qovY1 GLY 14 H 0.04 0.11 0.13 -0.55 8.43 8.17 2qovY1 GLY 14 HA2 0.03 0.23 0.71 -0.51 4.01 4.46 2qovY1 GLY 14 HA3 0.04 -0.01 0.36 -0.51 4.01 3.88 2qovY1 ARG 15 H 0.07 0.03 -0.50 -0.55 8.46 7.51 2qovY1 ARG 15 HA 0.14 0.08 0.46 -0.75 4.34 4.27 2qovY1 ARG 15 HB2 0.12 0.03 -0.08 -0.04 1.90 1.93 2qovY1 ARG 15 HB3 0.26 -0.02 0.04 -0.04 1.80 2.04 2qovY1 ARG 15 HG2 0.14 0.06 -0.04 -0.04 1.67 1.79 2qovY1 ARG 15 HG3 0.28 0.03 -0.01 -0.04 1.67 1.93 2qovY1 ARG 15 HD2 0.10 -0.21 -0.07 -0.04 3.22 3.00 2qovY1 ARG 15 HD3 0.07 -0.13 0.08 -0.04 3.22 3.20 2qovY1 LEU 16 H 0.23 0.09 0.13 -0.55 8.37 8.27 2qovY1 LEU 16 HA 0.01 0.18 0.40 -0.75 4.35 4.18 2qovY1 LEU 16 HB2 -0.25 -0.00 0.12 -0.04 1.64 1.47 2qovY1 LEU 16 HB3 -0.21 -0.13 0.01 -0.04 1.64 1.27 2qovY1 LEU 16 HG -0.12 0.03 0.05 -0.04 1.64 1.55 2qovY1 LEU 16 HD13 -0.04 0.02 0.07 -0.04 0.93 0.93 2qovY1 LEU 16 HD23 0.05 0.02 0.06 -0.04 0.89 0.98 2qovY1 PRO 17 HA 0.02 0.14 0.47 -0.51 4.44 4.55 2qovY1 PRO 17 HB2 -0.02 -0.00 0.08 -0.04 2.28 2.30 2qovY1 PRO 17 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 2qovY1 PRO 17 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 2qovY1 PRO 17 HG3 0.00 0.13 0.10 -0.04 2.03 2.22 2qovY1 PRO 17 HD2 -0.03 0.06 0.23 -0.04 3.68 3.89 2qovY1 PRO 17 HD3 -0.00 0.21 0.23 -0.04 3.65 4.04 2qovY1 LYS 18 H -0.08 0.16 -0.16 -0.55 8.42 7.79 2qovY1 LYS 18 HA -0.02 0.11 0.40 -0.75 4.32 4.06 2qovY1 LYS 18 HB2 -0.07 -0.00 0.08 -0.04 1.87 1.83 2qovY1 LYS 18 HB3 -0.16 0.03 -0.03 -0.04 1.79 1.58 2qovY1 LYS 18 HG2 -0.02 0.01 0.13 -0.04 1.46 1.55 2qovY1 LYS 18 HG3 -0.02 0.01 0.06 -0.04 1.46 1.47 2qovY1 LYS 18 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.63 2qovY1 LYS 18 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 2qovY1 LYS 18 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2qovY1 LYS 18 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2qovY1 HIS 19 H 0.04 0.37 -0.90 -0.55 8.41 7.37 2qovY1 HIS 19 HA 0.02 0.18 0.77 -0.75 4.63 4.85 2qovY1 HIS 19 HB2 0.05 0.29 0.08 -0.04 3.26 3.64 2qovY1 HIS 19 HB3 0.04 0.01 -0.07 -0.04 3.20 3.14 2qovY1 HIS 19 HD2 0.05 0.05 -0.07 -0.04 6.97 6.96 2qovY1 HIS 19 HE1 0.10 0.01 0.03 -0.04 7.75 7.84 2qovY1 LYS 20 H 0.12 0.46 0.06 -0.55 8.42 8.51 2qovY1 LYS 20 HA 0.04 0.06 0.34 -0.75 4.32 4.01 2qovY1 LYS 20 HB2 0.03 0.03 0.05 -0.04 1.87 1.95 2qovY1 LYS 20 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 2qovY1 LYS 20 HG2 0.05 0.01 -0.06 -0.04 1.46 1.42 2qovY1 LYS 20 HG3 0.07 0.14 -0.06 -0.04 1.46 1.57 2qovY1 LYS 20 HD2 0.03 -0.10 -0.01 -0.04 1.69 1.56 2qovY1 LYS 20 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 2qovY1 LYS 20 HE2 0.04 0.03 -0.14 -0.04 2.99 2.88 2qovY1 LYS 20 HE3 0.04 0.39 -0.17 -0.04 2.99 3.21 2qovY1 ALA 21 H 0.04 0.35 -0.44 -0.55 8.40 7.81 2qovY1 ALA 21 HA 0.01 0.05 0.35 -0.75 4.34 4.00 2qovY1 ALA 21 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 2qovY1 THR 22 H 0.05 0.28 -0.27 -0.55 8.28 7.80 2qovY1 THR 22 HA 0.01 -0.02 0.42 -0.75 4.39 4.04 2qovY1 THR 22 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 2qovY1 THR 22 HG23 0.09 -0.01 0.13 -0.04 1.22 1.38 2qovY1 LEU 23 H 0.02 0.66 -0.16 -0.55 8.37 8.34 2qovY1 LEU 23 HA -0.04 -0.05 0.29 -0.75 4.35 3.80 2qovY1 LEU 23 HB2 0.00 -0.08 0.06 -0.04 1.64 1.58 2qovY1 LEU 23 HB3 -0.01 0.16 0.06 -0.04 1.64 1.81 2qovY1 LEU 23 HG -0.03 -0.05 0.02 -0.04 1.64 1.54 2qovY1 LEU 23 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 2qovY1 LEU 23 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.71 2qovY1 LEU 24 H -0.00 0.45 -0.45 -0.55 8.37 7.82 2qovY1 LEU 24 HA -0.02 0.06 0.41 -0.75 4.35 4.05 2qovY1 LEU 24 HB2 -0.00 -0.05 0.07 -0.04 1.64 1.61 2qovY1 LEU 24 HB3 0.00 0.23 0.24 -0.04 1.64 2.07 2qovY1 LEU 24 HG -0.01 0.03 -0.47 -0.04 1.64 1.15 2qovY1 LEU 24 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2qovY1 LEU 24 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2qovY1 GLY 25 H -0.01 0.41 0.03 -0.55 8.43 8.32 2qovY1 GLY 25 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2qovY1 GLY 25 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.80 2qovY1 LEU 26 H -0.03 0.47 -0.16 -0.55 8.37 8.10 2qovY1 LEU 26 HA -0.04 -0.06 0.31 -0.75 4.35 3.81 2qovY1 LEU 26 HB2 -0.06 0.08 -0.04 -0.04 1.64 1.59 2qovY1 LEU 26 HB3 -0.06 -0.06 -0.03 -0.04 1.64 1.46 2qovY1 LEU 26 HG -0.03 0.14 -0.04 -0.04 1.64 1.67 2qovY1 LEU 26 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2qovY1 LEU 26 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 2qovY1 GLY 27 H -0.05 0.46 -0.62 -0.55 8.43 7.67 2qovY1 GLY 27 HA2 -0.06 0.07 0.25 -0.51 4.01 3.76 2qovY1 GLY 27 HA3 -0.09 0.06 0.65 -0.51 4.01 4.11 2qovY1 LEU 28 H -0.08 0.31 -0.05 -0.55 8.37 8.01 2qovY1 LEU 28 HA -0.22 -0.08 0.43 -0.75 4.35 3.73 2qovY1 LEU 28 HB2 -0.06 0.11 0.12 -0.04 1.64 1.77 2qovY1 LEU 28 HB3 -0.06 -0.06 -0.09 -0.04 1.64 1.40 2qovY1 LEU 28 HG -0.09 -0.05 -0.17 -0.04 1.64 1.29 2qovY1 LEU 28 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.80 2qovY1 LEU 28 HD23 -0.09 -0.02 -0.30 -0.04 0.89 0.44 2qovY1 ARG 29 H -0.03 0.01 0.16 -0.55 8.46 8.05 2qovY1 ARG 29 HA 0.02 0.22 0.84 -0.75 4.34 4.67 2qovY1 ARG 29 HB2 0.28 -0.15 0.20 -0.04 1.90 2.20 2qovY1 ARG 29 HB3 0.08 -0.02 0.01 -0.04 1.80 1.84 2qovY1 ARG 29 HG2 0.03 0.04 -0.13 -0.04 1.67 1.56 2qovY1 ARG 29 HG3 0.03 0.18 -0.10 -0.04 1.67 1.73 2qovY1 ARG 29 HD2 0.12 -0.03 0.01 -0.04 3.22 3.28 2qovY1 ARG 29 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.18 2qovY1 ARG 30 H 0.20 0.03 0.15 -0.55 8.46 8.28 2qovY1 ARG 30 HA 0.03 0.17 0.39 -0.75 4.34 4.18 2qovY1 ARG 30 HB2 0.07 -0.08 0.15 -0.04 1.90 2.00 2qovY1 ARG 30 HB3 0.02 -0.17 0.20 -0.04 1.80 1.81 2qovY1 ARG 30 HG2 -0.00 0.06 0.06 -0.04 1.67 1.75 2qovY1 ARG 30 HG3 0.01 0.02 0.09 -0.04 1.67 1.74 2qovY1 ARG 30 HD2 -0.07 0.05 0.02 -0.04 3.22 3.19 2qovY1 ARG 30 HD3 -0.16 0.06 0.04 -0.04 3.22 3.12 2qovY1 ILE 31 H 0.02 0.14 0.13 -0.55 8.25 7.99 2qovY1 ILE 31 HA 0.01 0.28 0.57 -0.75 4.18 4.28 2qovY1 ILE 31 HB 0.00 0.07 -0.05 -0.04 1.89 1.87 2qovY1 ILE 31 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 2qovY1 ILE 31 HG13 0.00 0.03 -0.35 -0.04 1.21 0.86 2qovY1 ILE 31 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.86 2qovY1 ILE 31 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 2qovY1 GLY 32 H 0.03 -0.05 -0.10 -0.55 8.43 7.76 2qovY1 GLY 32 HA2 0.01 0.08 0.66 -0.51 4.01 4.26 2qovY1 GLY 32 HA3 0.01 0.09 0.28 -0.51 4.01 3.88 2qovY1 HIS 33 H 0.11 0.01 -0.24 -0.55 8.41 7.75 2qovY1 HIS 33 HA -0.01 0.06 0.36 -0.75 4.63 4.28 2qovY1 HIS 33 HB2 -0.01 -0.22 0.14 -0.04 3.26 3.12 2qovY1 HIS 33 HB3 -0.02 -0.06 0.05 -0.04 3.20 3.13 2qovY1 HIS 33 HD2 -0.01 -0.19 0.14 -0.04 6.97 6.87 2qovY1 HIS 33 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 2qovY1 THR 34 H 0.10 -0.09 -0.15 -0.55 8.28 7.60 2qovY1 THR 34 HA 0.03 0.22 0.59 -0.75 4.39 4.48 2qovY1 THR 34 HB 0.06 0.19 0.38 -0.04 4.32 4.92 2qovY1 THR 34 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.96 2qovY1 VAL 35 H -0.03 0.30 0.07 -0.55 8.24 8.03 2qovY1 VAL 35 HA 0.05 0.21 0.96 -0.75 4.13 4.60 2qovY1 VAL 35 HB -0.25 -0.03 -0.19 -0.04 2.12 1.62 2qovY1 VAL 35 HG13 -0.10 0.02 -0.18 -0.04 0.97 0.67 2qovY1 VAL 35 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 2qovY1 GLU 36 H 0.01 0.15 0.12 -0.55 8.60 8.34 2qovY1 GLU 36 HA -0.00 0.34 0.85 -0.75 4.29 4.72 2qovY1 GLU 36 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 2qovY1 GLU 36 HB3 0.01 -0.04 0.20 -0.04 1.99 2.12 2qovY1 GLU 36 HG2 -0.00 0.17 -0.16 -0.04 2.34 2.31 2qovY1 GLU 36 HG3 -0.00 -0.08 -0.24 -0.04 2.34 1.98 2qovY1 ARG 37 H -0.01 0.44 0.23 -0.55 8.46 8.57 2qovY1 ARG 37 HA -0.01 0.10 0.70 -0.75 4.34 4.38 2qovY1 ARG 37 HB2 -0.03 0.05 0.07 -0.04 1.90 1.96 2qovY1 ARG 37 HB3 -0.02 -0.07 0.22 -0.04 1.80 1.89 2qovY1 ARG 37 HG2 -0.02 -0.15 0.05 -0.04 1.67 1.52 2qovY1 ARG 37 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 2qovY1 ARG 37 HD2 -0.03 0.08 0.03 -0.04 3.22 3.26 2qovY1 ARG 37 HD3 -0.02 -0.07 0.01 -0.04 3.22 3.10 2qovY1 GLU 38 H -0.01 -0.08 0.04 -0.55 8.60 8.00 2qovY1 GLU 38 HA -0.01 0.32 0.77 -0.75 4.29 4.62 2qovY1 GLU 38 HB2 -0.01 -0.32 0.22 -0.04 2.09 1.95 2qovY1 GLU 38 HB3 -0.00 0.08 0.12 -0.04 1.99 2.15 2qovY1 GLU 38 HG2 -0.00 0.05 -0.00 -0.04 2.34 2.34 2qovY1 GLU 38 HG3 -0.01 0.29 -0.52 -0.04 2.34 2.06 2qovY1 ASP 39 H -0.01 -0.24 0.20 -0.55 8.40 7.80 2qovY1 ASP 39 HA -0.01 0.04 0.25 -0.75 4.63 4.16 2qovY1 ASP 39 HB2 -0.00 0.15 -0.62 -0.04 2.71 2.20 2qovY1 ASP 39 HB3 -0.00 0.10 -0.12 -0.04 2.70 2.64 2qovY1 THR 40 H -0.01 -0.16 0.19 -0.55 8.28 7.76 2qovY1 THR 40 HA -0.00 0.22 0.44 -0.75 4.39 4.28 2qovY1 THR 40 HB -0.00 -0.20 0.14 -0.04 4.32 4.21 2qovY1 THR 40 HG23 -0.00 -0.00 0.07 -0.04 1.22 1.25 2qovY1 PRO 41 HA -0.00 0.11 0.38 -0.51 4.44 4.42 2qovY1 PRO 41 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 2qovY1 PRO 41 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 2qovY1 PRO 41 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 2qovY1 PRO 41 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 2qovY1 PRO 41 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 2qovY1 PRO 41 HD3 -0.00 0.21 0.25 -0.04 3.65 4.07 2qovY1 ALA 42 H -0.00 0.06 -0.46 -0.55 8.40 7.46 2qovY1 ALA 42 HA 0.00 0.12 0.43 -0.75 4.34 4.14 2qovY1 ALA 42 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2qovY1 ILE 43 H -0.01 0.09 -0.02 -0.55 8.25 7.76 2qovY1 ILE 43 HA -0.01 0.06 0.32 -0.75 4.18 3.80 2qovY1 ILE 43 HB -0.01 0.09 0.06 -0.04 1.89 1.99 2qovY1 ILE 43 HG12 -0.01 -0.11 -0.16 -0.04 1.49 1.17 2qovY1 ILE 43 HG13 -0.01 0.12 -0.55 -0.04 1.21 0.73 2qovY1 ILE 43 HG23 -0.01 0.06 0.11 -0.04 0.93 1.05 2qovY1 ILE 43 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 2qovY1 ARG 44 H -0.01 0.50 -0.52 -0.55 8.46 7.89 2qovY1 ARG 44 HA -0.01 -0.00 0.32 -0.75 4.34 3.90 2qovY1 ARG 44 HB2 -0.00 0.05 -0.13 -0.04 1.90 1.77 2qovY1 ARG 44 HB3 -0.00 0.10 0.00 -0.04 1.80 1.86 2qovY1 ARG 44 HG2 -0.00 0.01 -0.06 -0.04 1.67 1.58 2qovY1 ARG 44 HG3 -0.00 -0.01 -0.17 -0.04 1.67 1.45 2qovY1 ARG 44 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2qovY1 ARG 44 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 2qovY1 GLY 45 H -0.00 0.53 -0.12 -0.55 8.43 8.29 2qovY1 GLY 45 HA2 0.01 -0.03 0.44 -0.51 4.01 3.92 2qovY1 GLY 45 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 2qovY1 MET 46 H -0.00 0.70 -0.09 -0.55 8.47 8.52 2qovY1 MET 46 HA 0.01 -0.02 0.33 -0.75 4.52 4.09 2qovY1 MET 46 HB2 -0.01 0.17 0.10 -0.04 2.15 2.37 2qovY1 MET 46 HB3 -0.01 -0.03 -0.03 -0.04 2.03 1.92 2qovY1 MET 46 HG2 0.00 -0.04 -0.04 -0.04 2.63 2.52 2qovY1 MET 46 HG3 -0.00 0.19 -0.24 -0.04 2.56 2.47 2qovY1 MET 46 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 2qovY1 ILE 47 H -0.01 0.53 -0.26 -0.55 8.25 7.96 2qovY1 ILE 47 HA -0.04 -0.00 0.24 -0.75 4.18 3.62 2qovY1 ILE 47 HB -0.01 0.24 0.16 -0.04 1.89 2.23 2qovY1 ILE 47 HG12 -0.02 0.28 0.05 -0.04 1.49 1.76 2qovY1 ILE 47 HG13 -0.02 -0.10 -0.05 -0.04 1.21 1.00 2qovY1 ILE 47 HG23 -0.03 -0.02 -0.25 -0.04 0.93 0.60 2qovY1 ILE 47 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.69 2qovY1 ASN 48 H -0.00 0.47 -0.08 -0.55 8.53 8.37 2qovY1 ASN 48 HA 0.01 -0.04 0.33 -0.75 4.76 4.30 2qovY1 ASN 48 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 2qovY1 ASN 48 HB3 0.01 0.19 0.14 -0.04 2.79 3.10 2qovY1 ASN 48 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 2qovY1 ASN 48 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 2qovY1 ALA 49 H 0.01 0.45 -0.40 -0.55 8.40 7.92 2qovY1 ALA 49 HA 0.07 -0.05 0.42 -0.75 4.34 4.02 2qovY1 ALA 49 HB3 0.07 0.05 0.12 -0.04 1.41 1.61 2qovY1 VAL 50 H -0.05 0.57 -0.11 -0.55 8.24 8.10 2qovY1 VAL 50 HA -0.23 0.07 0.84 -0.75 4.13 4.06 2qovY1 VAL 50 HB -0.30 -0.11 0.20 -0.04 2.12 1.86 2qovY1 VAL 50 HG13 -0.17 -0.02 -0.08 -0.04 0.97 0.66 2qovY1 VAL 50 HG23 -0.10 0.07 -0.03 -0.04 0.95 0.86 2qovY1 SER 51 H 0.01 0.49 -0.46 -0.55 8.46 7.96 2qovY1 SER 51 HA -0.03 -0.02 0.21 -0.75 4.49 3.89 2qovY1 SER 51 HB2 0.05 -0.04 0.01 -0.04 3.95 3.93 2qovY1 SER 51 HB3 0.03 0.05 0.16 -0.04 3.93 4.13 2qovY1 PHE 52 H 0.34 0.07 -0.05 -0.55 8.34 8.15 2qovY1 PHE 52 HA -0.02 0.03 0.33 -0.75 4.62 4.20 2qovY1 PHE 52 HB2 -0.02 -0.00 0.05 -0.04 3.15 3.13 2qovY1 PHE 52 HB3 -0.02 -0.04 0.10 -0.04 3.06 3.05 2qovY1 PHE 52 HD2 -0.05 0.01 -0.09 -0.04 7.28 7.11 2qovY1 PHE 52 HE2 -0.15 0.02 -0.01 -0.04 7.38 7.20 2qovY1 PHE 52 HZ -0.10 -0.08 -0.01 -0.04 7.32 7.09 2qovY1 MET 53 H -1.25 -0.11 -0.63 -0.55 8.47 5.93 2qovY1 MET 53 HA -0.77 -0.11 0.40 -0.75 4.52 3.28 2qovY1 MET 53 HB2 -0.82 -0.13 0.17 -0.04 2.15 1.33 2qovY1 MET 53 HB3 -0.40 0.02 0.12 -0.04 2.03 1.73 2qovY1 MET 53 HG2 -0.94 -0.10 -0.01 -0.04 2.63 1.55 2qovY1 MET 53 HG3 -0.37 -0.07 -0.01 -0.04 2.56 2.07 2qovY1 MET 53 HE3 -0.15 -0.04 -0.22 -0.04 2.10 1.65 2qovY1 VAL 54 H -0.25 0.48 0.12 -0.55 8.24 8.05 2qovY1 VAL 54 HA -0.11 0.27 0.57 -0.75 4.13 4.10 2qovY1 VAL 54 HB -0.07 -0.21 0.13 -0.04 2.12 1.93 2qovY1 VAL 54 HG13 -0.11 -0.03 -0.02 -0.04 0.97 0.77 2qovY1 VAL 54 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.68 2qovY1 LYS 55 H -0.05 0.23 0.09 -0.55 8.42 8.13 2qovY1 LYS 55 HA -0.03 0.15 0.65 -0.75 4.32 4.34 2qovY1 LYS 55 HB2 -0.03 0.16 -0.18 -0.04 1.87 1.77 2qovY1 LYS 55 HB3 -0.02 -0.14 0.03 -0.04 1.79 1.62 2qovY1 LYS 55 HG2 -0.01 -0.04 -0.08 -0.04 1.46 1.28 2qovY1 LYS 55 HG3 -0.01 0.08 -0.29 -0.04 1.46 1.20 2qovY1 LYS 55 HD2 -0.01 0.05 0.02 -0.04 1.69 1.72 2qovY1 LYS 55 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.61 2qovY1 LYS 55 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2qovY1 LYS 55 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2qovY1 VAL 56 H -0.02 0.19 0.02 -0.55 8.24 7.89 2qovY1 VAL 56 HA -0.02 -0.02 0.46 -0.75 4.13 3.80 2qovY1 VAL 56 HB -0.01 0.04 0.06 -0.04 2.12 2.16 2qovY1 VAL 56 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 2qovY1 VAL 56 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 2qovY1 GLU 57 H -0.01 0.10 -0.15 -0.55 8.60 7.99 2qovY1 GLU 57 HA -0.00 0.12 0.71 -0.75 4.29 4.37 2qovY1 GLU 57 HB2 -0.01 0.08 -0.23 -0.04 2.09 1.89 2qovY1 GLU 57 HB3 -0.00 0.05 0.10 -0.04 1.99 2.09 2qovY1 GLU 57 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 2qovY1 GLU 57 HG3 -0.00 0.06 -0.08 -0.04 2.34 2.27 2qovY1 GLU 58 H -0.00 0.17 -0.05 -0.55 8.60 8.17 2qovY1 GLU 58 HA -0.00 -0.02 0.29 -0.75 4.29 3.81 2qovY1 GLU 58 HB2 -0.00 0.07 0.08 -0.04 2.09 2.20 2qovY1 GLU 58 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 2qovY1 GLU 58 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 2qovY1 GLU 58 HG3 -0.00 0.00 0.00 -0.04 2.34 2.30