============================================================================= 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 0.900 137.177 -53.965-122.098 -99.200 -91.000 HIS 33 0.900 133.886 -65.094-135.591 -99.200 -91.000 PHE 52 1.000 138.446 -59.171-120.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbaY1 ALA 1 HA -0.00 -0.02 0.16 -0.75 4.34 3.73 2qbaY1 ALA 1 HB3 -0.00 -0.04 0.05 -0.04 1.41 1.37 2qbaY1 LYS 2 H -0.01 0.00 -0.01 -0.55 8.42 7.85 2qbaY1 LYS 2 HA -0.01 0.15 0.57 -0.75 4.32 4.29 2qbaY1 LYS 2 HB2 -0.01 0.03 0.15 -0.04 1.87 2.01 2qbaY1 LYS 2 HB3 -0.01 0.04 0.10 -0.04 1.79 1.88 2qbaY1 LYS 2 HG2 -0.01 -0.05 0.13 -0.04 1.46 1.49 2qbaY1 LYS 2 HG3 -0.01 -0.03 0.12 -0.04 1.46 1.50 2qbaY1 LYS 2 HD2 -0.01 0.05 0.05 -0.04 1.69 1.74 2qbaY1 LYS 2 HD3 -0.01 0.00 0.10 -0.04 1.68 1.73 2qbaY1 LYS 2 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2qbaY1 LYS 2 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 2qbaY1 THR 3 H -0.01 -0.16 0.13 -0.55 8.28 7.68 2qbaY1 THR 3 HA -0.01 0.30 0.88 -0.75 4.39 4.81 2qbaY1 THR 3 HB -0.02 0.11 -0.03 -0.04 4.32 4.34 2qbaY1 THR 3 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 2qbaY1 ILE 4 H -0.01 -0.16 0.14 -0.55 8.25 7.67 2qbaY1 ILE 4 HA -0.02 -0.08 0.50 -0.75 4.18 3.83 2qbaY1 ILE 4 HB -0.01 0.46 0.05 -0.04 1.89 2.34 2qbaY1 ILE 4 HG12 -0.01 -0.19 -0.47 -0.04 1.49 0.78 2qbaY1 ILE 4 HG13 -0.01 0.07 -0.16 -0.04 1.21 1.07 2qbaY1 ILE 4 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 2qbaY1 ILE 4 HD13 -0.01 -0.05 -0.00 -0.04 0.88 0.78 2qbaY1 LYS 5 H -0.02 0.76 0.35 -0.55 8.42 8.95 2qbaY1 LYS 5 HA -0.04 0.36 1.14 -0.75 4.32 5.03 2qbaY1 LYS 5 HB2 -0.03 0.02 0.10 -0.04 1.87 1.93 2qbaY1 LYS 5 HB3 -0.04 0.00 -0.10 -0.04 1.79 1.62 2qbaY1 LYS 5 HG2 -0.04 -0.02 -0.22 -0.04 1.46 1.14 2qbaY1 LYS 5 HG3 -0.03 0.01 -0.57 -0.04 1.46 0.83 2qbaY1 LYS 5 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.54 2qbaY1 LYS 5 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 2qbaY1 LYS 5 HE2 -0.02 0.26 0.01 -0.04 2.99 3.20 2qbaY1 LYS 5 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87 2qbaY1 ILE 6 H -0.05 0.52 0.35 -0.55 8.25 8.53 2qbaY1 ILE 6 HA -0.03 0.52 1.05 -0.75 4.18 4.95 2qbaY1 ILE 6 HB -0.04 -0.00 -0.10 -0.04 1.89 1.71 2qbaY1 ILE 6 HG12 -0.05 -0.04 0.09 -0.04 1.49 1.45 2qbaY1 ILE 6 HG13 -0.03 0.01 -0.08 -0.04 1.21 1.06 2qbaY1 ILE 6 HG23 -0.03 -0.02 -0.30 -0.04 0.93 0.54 2qbaY1 ILE 6 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.65 2qbaY1 THR 7 H -0.04 0.29 0.30 -0.55 8.28 8.29 2qbaY1 THR 7 HA -0.03 -0.01 0.92 -0.75 4.39 4.52 2qbaY1 THR 7 HB -0.02 0.07 0.03 -0.04 4.32 4.35 2qbaY1 THR 7 HG23 -0.01 -0.04 -0.07 -0.04 1.22 1.06 2qbaY1 GLN 8 H 0.00 -0.03 -0.06 -0.55 8.47 7.84 2qbaY1 GLN 8 HA -0.05 0.08 0.34 -0.75 4.36 3.98 2qbaY1 GLN 8 HB2 0.02 -0.00 -0.01 -0.04 2.15 2.11 2qbaY1 GLN 8 HB3 0.00 -0.12 -0.16 -0.04 2.02 1.69 2qbaY1 GLN 8 HG2 -0.02 -0.04 -0.30 -0.04 2.40 2.00 2qbaY1 GLN 8 HG3 -0.05 0.03 -0.04 -0.04 2.39 2.28 2qbaY1 GLN 8 HE21 -0.01 0.11 -0.08 -0.04 6.97 6.95 2qbaY1 GLN 8 HE22 -0.02 -0.18 -0.09 -0.04 7.69 7.36 2qbaY1 THR 9 H -0.02 0.07 -0.08 -0.55 8.28 7.70 2qbaY1 THR 9 HA -0.02 -0.08 0.37 -0.75 4.39 3.91 2qbaY1 THR 9 HB -0.07 0.49 0.45 -0.04 4.32 5.15 2qbaY1 THR 9 HG23 -0.02 -0.05 -0.04 -0.04 1.22 1.07 2qbaY1 ARG 10 H -0.08 0.67 0.28 -0.55 8.46 8.78 2qbaY1 ARG 10 HA -0.01 0.10 0.98 -0.75 4.34 4.66 2qbaY1 ARG 10 HB2 -0.08 0.09 0.12 -0.04 1.90 1.99 2qbaY1 ARG 10 HB3 -0.00 -0.05 0.06 -0.04 1.80 1.77 2qbaY1 ARG 10 HG2 0.01 -0.05 0.01 -0.04 1.67 1.59 2qbaY1 ARG 10 HG3 -0.02 0.09 -0.04 -0.04 1.67 1.67 2qbaY1 ARG 10 HD2 0.06 0.12 0.03 -0.04 3.22 3.39 2qbaY1 ARG 10 HD3 0.06 -0.08 0.02 -0.04 3.22 3.18 2qbaY1 SER 11 H -0.00 0.09 0.14 -0.55 8.46 8.14 2qbaY1 SER 11 HA -0.01 0.07 0.40 -0.75 4.49 4.20 2qbaY1 SER 11 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 2qbaY1 SER 11 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 2qbaY1 ALA 12 H -0.00 0.20 0.04 -0.55 8.40 8.10 2qbaY1 ALA 12 HA 0.04 0.15 0.77 -0.75 4.34 4.54 2qbaY1 ALA 12 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2qbaY1 ILE 13 H 0.03 0.18 -0.33 -0.55 8.25 7.59 2qbaY1 ILE 13 HA 0.02 0.19 0.66 -0.75 4.18 4.29 2qbaY1 ILE 13 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 2qbaY1 ILE 13 HG12 0.01 0.06 -0.03 -0.04 1.49 1.49 2qbaY1 ILE 13 HG13 0.01 -0.10 -0.10 -0.04 1.21 0.98 2qbaY1 ILE 13 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 2qbaY1 ILE 13 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 2qbaY1 GLY 14 H 0.04 0.09 -0.00 -0.55 8.43 8.01 2qbaY1 GLY 14 HA2 0.02 0.25 0.76 -0.51 4.01 4.53 2qbaY1 GLY 14 HA3 0.03 -0.00 0.33 -0.51 4.01 3.85 2qbaY1 ARG 15 H 0.06 0.14 -0.55 -0.55 8.46 7.56 2qbaY1 ARG 15 HA 0.10 0.12 0.62 -0.75 4.34 4.42 2qbaY1 ARG 15 HB2 0.12 0.04 -0.04 -0.04 1.90 1.98 2qbaY1 ARG 15 HB3 0.26 -0.03 -0.00 -0.04 1.80 1.99 2qbaY1 ARG 15 HG2 0.24 0.06 -0.03 -0.04 1.67 1.90 2qbaY1 ARG 15 HG3 0.41 0.02 0.00 -0.04 1.67 2.06 2qbaY1 ARG 15 HD2 0.12 -0.23 -0.25 -0.04 3.22 2.82 2qbaY1 ARG 15 HD3 0.09 -0.10 0.09 -0.04 3.22 3.27 2qbaY1 LEU 16 H -0.15 0.11 0.14 -0.55 8.37 7.92 2qbaY1 LEU 16 HA -0.08 0.18 0.37 -0.75 4.35 4.07 2qbaY1 LEU 16 HB2 -0.61 -0.08 0.04 -0.04 1.64 0.96 2qbaY1 LEU 16 HB3 -0.19 0.00 0.11 -0.04 1.64 1.53 2qbaY1 LEU 16 HG -0.28 0.04 0.05 -0.04 1.64 1.41 2qbaY1 LEU 16 HD13 -0.10 0.03 0.03 -0.04 0.93 0.84 2qbaY1 LEU 16 HD23 -0.56 -0.01 0.11 -0.04 0.89 0.39 2qbaY1 PRO 17 HA 0.02 0.13 0.46 -0.51 4.44 4.54 2qbaY1 PRO 17 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 2qbaY1 PRO 17 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 2qbaY1 PRO 17 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 2qbaY1 PRO 17 HG3 -0.00 0.11 0.10 -0.04 2.03 2.19 2qbaY1 PRO 17 HD2 -0.04 0.07 0.22 -0.04 3.68 3.89 2qbaY1 PRO 17 HD3 -0.04 0.20 0.22 -0.04 3.65 3.99 2qbaY1 LYS 18 H -0.02 0.14 -0.26 -0.55 8.42 7.73 2qbaY1 LYS 18 HA 0.05 0.13 0.47 -0.75 4.32 4.23 2qbaY1 LYS 18 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 2qbaY1 LYS 18 HB3 0.10 0.05 0.05 -0.04 1.79 1.94 2qbaY1 LYS 18 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 2qbaY1 LYS 18 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 2qbaY1 LYS 18 HD2 0.05 0.01 0.05 -0.04 1.69 1.76 2qbaY1 LYS 18 HD3 0.04 0.00 0.05 -0.04 1.68 1.73 2qbaY1 LYS 18 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2qbaY1 LYS 18 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2qbaY1 HIS 19 H 0.12 0.48 -0.68 -0.55 8.41 7.79 2qbaY1 HIS 19 HA 0.06 0.18 0.75 -0.75 4.63 4.87 2qbaY1 HIS 19 HB2 0.07 0.28 0.09 -0.04 3.26 3.67 2qbaY1 HIS 19 HB3 0.10 0.03 -0.05 -0.04 3.20 3.24 2qbaY1 HIS 19 HD2 0.37 -0.00 0.03 -0.04 6.97 7.32 2qbaY1 HIS 19 HE1 0.04 0.04 -0.04 -0.04 7.75 7.75 2qbaY1 LYS 20 H 0.14 0.45 0.04 -0.55 8.42 8.50 2qbaY1 LYS 20 HA 0.05 0.07 0.32 -0.75 4.32 4.01 2qbaY1 LYS 20 HB2 0.04 0.03 -0.00 -0.04 1.87 1.90 2qbaY1 LYS 20 HB3 0.03 0.05 0.06 -0.04 1.79 1.89 2qbaY1 LYS 20 HG2 0.06 0.00 0.01 -0.04 1.46 1.49 2qbaY1 LYS 20 HG3 0.08 0.11 -0.05 -0.04 1.46 1.55 2qbaY1 LYS 20 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 2qbaY1 LYS 20 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2qbaY1 LYS 20 HE2 0.03 0.08 -0.06 -0.04 2.99 3.00 2qbaY1 LYS 20 HE3 0.04 0.39 -0.07 -0.04 2.99 3.31 2qbaY1 ALA 21 H 0.07 0.17 -0.73 -0.55 8.40 7.36 2qbaY1 ALA 21 HA 0.03 0.07 0.38 -0.75 4.34 4.06 2qbaY1 ALA 21 HB3 0.04 0.04 0.00 -0.04 1.41 1.45 2qbaY1 THR 22 H 0.06 0.27 -0.20 -0.55 8.28 7.86 2qbaY1 THR 22 HA 0.02 0.01 0.43 -0.75 4.39 4.09 2qbaY1 THR 22 HB 0.01 -0.05 0.08 -0.04 4.32 4.31 2qbaY1 THR 22 HG23 0.05 0.02 0.14 -0.04 1.22 1.40 2qbaY1 LEU 23 H 0.03 0.82 -0.11 -0.55 8.37 8.55 2qbaY1 LEU 23 HA -0.01 -0.02 0.27 -0.75 4.35 3.83 2qbaY1 LEU 23 HB2 0.02 -0.02 -0.07 -0.04 1.64 1.54 2qbaY1 LEU 23 HB3 0.01 0.16 -0.01 -0.04 1.64 1.76 2qbaY1 LEU 23 HG -0.01 -0.04 -0.03 -0.04 1.64 1.52 2qbaY1 LEU 23 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2qbaY1 LEU 23 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.73 2qbaY1 LEU 24 H 0.02 0.34 -0.70 -0.55 8.37 7.48 2qbaY1 LEU 24 HA 0.02 0.05 0.42 -0.75 4.35 4.09 2qbaY1 LEU 24 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 2qbaY1 LEU 24 HB3 0.02 0.33 0.20 -0.04 1.64 2.15 2qbaY1 LEU 24 HG 0.01 -0.02 -0.30 -0.04 1.64 1.29 2qbaY1 LEU 24 HD13 0.01 -0.02 0.00 -0.04 0.93 0.89 2qbaY1 LEU 24 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2qbaY1 GLY 25 H 0.01 0.34 -0.06 -0.55 8.43 8.18 2qbaY1 GLY 25 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 2qbaY1 GLY 25 HA3 0.01 -0.01 0.33 -0.51 4.01 3.82 2qbaY1 LEU 26 H 0.01 0.33 -0.58 -0.55 8.37 7.59 2qbaY1 LEU 26 HA -0.00 0.09 0.59 -0.75 4.35 4.28 2qbaY1 LEU 26 HB2 0.00 0.01 -0.04 -0.04 1.64 1.58 2qbaY1 LEU 26 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.58 2qbaY1 LEU 26 HG -0.01 0.20 -0.12 -0.04 1.64 1.66 2qbaY1 LEU 26 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.66 2qbaY1 LEU 26 HD23 -0.01 -0.03 -0.23 -0.04 0.89 0.58 2qbaY1 GLY 27 H 0.02 0.72 -0.41 -0.55 8.43 8.21 2qbaY1 GLY 27 HA2 0.04 0.05 0.30 -0.51 4.01 3.89 2qbaY1 GLY 27 HA3 0.06 -0.02 0.30 -0.51 4.01 3.84 2qbaY1 LEU 28 H 0.06 0.12 -0.64 -0.55 8.37 7.36 2qbaY1 LEU 28 HA 0.43 -0.07 0.35 -0.75 4.35 4.30 2qbaY1 LEU 28 HB2 0.03 0.06 0.05 -0.04 1.64 1.74 2qbaY1 LEU 28 HB3 0.06 -0.08 -0.09 -0.04 1.64 1.49 2qbaY1 LEU 28 HG 0.01 -0.00 -0.13 -0.04 1.64 1.48 2qbaY1 LEU 28 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.63 2qbaY1 LEU 28 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 2qbaY1 ARG 29 H -0.12 0.01 0.18 -0.55 8.46 7.98 2qbaY1 ARG 29 HA -0.07 0.21 0.79 -0.75 4.34 4.52 2qbaY1 ARG 29 HB2 -0.50 -0.20 0.26 -0.04 1.90 1.43 2qbaY1 ARG 29 HB3 -0.17 -0.02 0.08 -0.04 1.80 1.64 2qbaY1 ARG 29 HG2 -0.10 0.06 -0.17 -0.04 1.67 1.42 2qbaY1 ARG 29 HG3 -0.36 0.17 0.08 -0.04 1.67 1.51 2qbaY1 ARG 29 HD2 -0.20 -0.04 0.04 -0.04 3.22 2.97 2qbaY1 ARG 29 HD3 -0.11 -0.04 0.00 -0.04 3.22 3.04 2qbaY1 ARG 30 H -0.20 0.08 0.15 -0.55 8.46 7.93 2qbaY1 ARG 30 HA -0.04 0.15 0.38 -0.75 4.34 4.08 2qbaY1 ARG 30 HB2 -0.03 0.01 0.07 -0.04 1.90 1.91 2qbaY1 ARG 30 HB3 -0.01 -0.10 0.13 -0.04 1.80 1.78 2qbaY1 ARG 30 HG2 -0.03 0.05 0.04 -0.04 1.67 1.69 2qbaY1 ARG 30 HG3 -0.04 0.04 0.05 -0.04 1.67 1.68 2qbaY1 ARG 30 HD2 -0.07 0.06 0.03 -0.04 3.22 3.19 2qbaY1 ARG 30 HD3 -0.13 -0.07 0.07 -0.04 3.22 3.05 2qbaY1 ILE 31 H -0.01 0.17 0.09 -0.55 8.25 7.95 2qbaY1 ILE 31 HA -0.00 0.23 0.33 -0.75 4.18 3.98 2qbaY1 ILE 31 HB -0.01 0.14 -0.21 -0.04 1.89 1.77 2qbaY1 ILE 31 HG12 -0.00 -0.08 -0.01 -0.04 1.49 1.36 2qbaY1 ILE 31 HG13 0.00 0.05 -0.39 -0.04 1.21 0.83 2qbaY1 ILE 31 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2qbaY1 ILE 31 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.83 2qbaY1 GLY 32 H 0.03 0.00 -0.48 -0.55 8.43 7.43 2qbaY1 GLY 32 HA2 0.01 0.14 0.71 -0.51 4.01 4.36 2qbaY1 GLY 32 HA3 0.02 0.07 0.25 -0.51 4.01 3.84 2qbaY1 HIS 33 H 0.11 0.22 -0.27 -0.55 8.41 7.93 2qbaY1 HIS 33 HA -0.01 0.06 0.39 -0.75 4.63 4.31 2qbaY1 HIS 33 HB2 -0.01 -0.06 0.10 -0.04 3.26 3.25 2qbaY1 HIS 33 HB3 -0.02 -0.06 0.09 -0.04 3.20 3.18 2qbaY1 HIS 33 HD2 -0.01 0.01 0.10 -0.04 6.97 7.02 2qbaY1 HIS 33 HE1 -0.01 0.12 0.02 -0.04 7.75 7.84 2qbaY1 THR 34 H 0.01 -0.12 -0.00 -0.55 8.28 7.61 2qbaY1 THR 34 HA -0.07 0.40 0.63 -0.75 4.39 4.59 2qbaY1 THR 34 HB -0.06 0.22 0.22 -0.04 4.32 4.67 2qbaY1 THR 34 HG23 -0.05 -0.02 -0.26 -0.04 1.22 0.85 2qbaY1 VAL 35 H -0.12 0.53 0.35 -0.55 8.24 8.46 2qbaY1 VAL 35 HA -0.18 0.21 0.94 -0.75 4.13 4.35 2qbaY1 VAL 35 HB -0.33 -0.03 -0.21 -0.04 2.12 1.50 2qbaY1 VAL 35 HG13 -0.07 0.06 -0.12 -0.04 0.97 0.80 2qbaY1 VAL 35 HG23 -0.10 0.03 0.02 -0.04 0.95 0.85 2qbaY1 GLU 36 H -0.07 0.19 0.17 -0.55 8.60 8.34 2qbaY1 GLU 36 HA -0.04 0.29 1.03 -0.75 4.29 4.82 2qbaY1 GLU 36 HB2 -0.04 -0.06 -0.02 -0.04 2.09 1.94 2qbaY1 GLU 36 HB3 -0.03 -0.05 0.18 -0.04 1.99 2.04 2qbaY1 GLU 36 HG2 -0.02 0.13 -0.16 -0.04 2.34 2.25 2qbaY1 GLU 36 HG3 -0.02 0.04 -0.16 -0.04 2.34 2.16 2qbaY1 ARG 37 H -0.03 0.53 0.21 -0.55 8.46 8.62 2qbaY1 ARG 37 HA -0.02 0.12 0.91 -0.75 4.34 4.60 2qbaY1 ARG 37 HB2 -0.02 -0.01 -0.01 -0.04 1.90 1.81 2qbaY1 ARG 37 HB3 -0.02 -0.02 0.22 -0.04 1.80 1.95 2qbaY1 ARG 37 HG2 -0.01 -0.10 0.06 -0.04 1.67 1.58 2qbaY1 ARG 37 HG3 -0.01 -0.00 0.11 -0.04 1.67 1.73 2qbaY1 ARG 37 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.13 2qbaY1 ARG 37 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 2qbaY1 GLU 38 H -0.01 -0.04 0.12 -0.55 8.60 8.13 2qbaY1 GLU 38 HA -0.01 0.34 0.87 -0.75 4.29 4.73 2qbaY1 GLU 38 HB2 -0.01 -0.15 0.13 -0.04 2.09 2.02 2qbaY1 GLU 38 HB3 -0.01 -0.11 0.20 -0.04 1.99 2.03 2qbaY1 GLU 38 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 2qbaY1 GLU 38 HG3 -0.01 0.18 -0.09 -0.04 2.34 2.38 2qbaY1 ASP 39 H -0.01 0.14 0.04 -0.55 8.40 8.03 2qbaY1 ASP 39 HA -0.01 0.19 0.64 -0.75 4.63 4.70 2qbaY1 ASP 39 HB2 -0.01 -0.02 -0.35 -0.04 2.71 2.29 2qbaY1 ASP 39 HB3 -0.00 0.18 -0.04 -0.04 2.70 2.79 2qbaY1 THR 40 H -0.00 0.03 0.00 -0.55 8.28 7.75 2qbaY1 THR 40 HA -0.00 0.20 0.43 -0.75 4.39 4.27 2qbaY1 THR 40 HB -0.00 -0.31 0.06 -0.04 4.32 4.03 2qbaY1 THR 40 HG23 -0.00 0.03 0.09 -0.04 1.22 1.30 2qbaY1 PRO 41 HA -0.00 0.13 0.38 -0.51 4.44 4.43 2qbaY1 PRO 41 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 2qbaY1 PRO 41 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2qbaY1 PRO 41 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 2qbaY1 PRO 41 HG3 -0.00 0.11 0.12 -0.04 2.03 2.21 2qbaY1 PRO 41 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 2qbaY1 PRO 41 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 2qbaY1 ALA 42 H 0.00 0.10 -0.35 -0.55 8.40 7.61 2qbaY1 ALA 42 HA 0.00 0.12 0.49 -0.75 4.34 4.20 2qbaY1 ALA 42 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2qbaY1 ILE 43 H -0.00 0.06 -0.11 -0.55 8.25 7.65 2qbaY1 ILE 43 HA -0.00 0.08 0.29 -0.75 4.18 3.79 2qbaY1 ILE 43 HB -0.00 -0.10 0.07 -0.04 1.89 1.82 2qbaY1 ILE 43 HG12 -0.01 -0.12 -0.00 -0.04 1.49 1.32 2qbaY1 ILE 43 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 2qbaY1 ILE 43 HG23 -0.01 0.09 -0.48 -0.04 0.93 0.49 2qbaY1 ILE 43 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 2qbaY1 ARG 44 H -0.00 0.33 -0.80 -0.55 8.46 7.44 2qbaY1 ARG 44 HA -0.01 0.08 0.48 -0.75 4.34 4.13 2qbaY1 ARG 44 HB2 -0.00 0.05 -0.19 -0.04 1.90 1.72 2qbaY1 ARG 44 HB3 -0.00 0.09 -0.01 -0.04 1.80 1.84 2qbaY1 ARG 44 HG2 -0.00 -0.00 -0.08 -0.04 1.67 1.55 2qbaY1 ARG 44 HG3 -0.00 -0.03 -0.19 -0.04 1.67 1.41 2qbaY1 ARG 44 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2qbaY1 ARG 44 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 2qbaY1 GLY 45 H 0.00 0.35 -0.07 -0.55 8.43 8.16 2qbaY1 GLY 45 HA2 0.00 0.01 0.46 -0.51 4.01 3.97 2qbaY1 GLY 45 HA3 0.00 0.03 0.37 -0.51 4.01 3.90 2qbaY1 MET 46 H -0.00 0.64 -0.13 -0.55 8.47 8.43 2qbaY1 MET 46 HA -0.00 -0.01 0.32 -0.75 4.52 4.08 2qbaY1 MET 46 HB2 -0.01 0.08 0.02 -0.04 2.15 2.20 2qbaY1 MET 46 HB3 -0.01 0.04 -0.17 -0.04 2.03 1.84 2qbaY1 MET 46 HG2 0.00 0.03 -0.00 -0.04 2.63 2.62 2qbaY1 MET 46 HG3 0.00 -0.05 0.00 -0.04 2.56 2.47 2qbaY1 MET 46 HE3 0.00 0.02 -0.12 -0.04 2.10 1.96 2qbaY1 ILE 47 H -0.01 0.25 -0.54 -0.55 8.25 7.40 2qbaY1 ILE 47 HA -0.03 0.02 0.19 -0.75 4.18 3.60 2qbaY1 ILE 47 HB -0.01 0.12 0.06 -0.04 1.89 2.02 2qbaY1 ILE 47 HG12 -0.01 0.26 0.14 -0.04 1.49 1.83 2qbaY1 ILE 47 HG13 -0.01 -0.06 0.01 -0.04 1.21 1.10 2qbaY1 ILE 47 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.66 2qbaY1 ILE 47 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.68 2qbaY1 ASN 48 H -0.00 0.41 -0.14 -0.55 8.53 8.24 2qbaY1 ASN 48 HA 0.01 -0.03 0.30 -0.75 4.76 4.30 2qbaY1 ASN 48 HB2 0.01 0.01 0.12 -0.04 2.88 2.98 2qbaY1 ASN 48 HB3 0.01 0.16 0.16 -0.04 2.79 3.08 2qbaY1 ASN 48 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 2qbaY1 ASN 48 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 2qbaY1 ALA 49 H 0.00 0.51 -0.25 -0.55 8.40 8.12 2qbaY1 ALA 49 HA 0.02 -0.04 0.38 -0.75 4.34 3.95 2qbaY1 ALA 49 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2qbaY1 VAL 50 H -0.05 0.49 -0.12 -0.55 8.24 8.01 2qbaY1 VAL 50 HA 0.03 0.09 0.81 -0.75 4.13 4.31 2qbaY1 VAL 50 HB -0.30 -0.08 0.19 -0.04 2.12 1.89 2qbaY1 VAL 50 HG13 -0.20 -0.02 -0.05 -0.04 0.97 0.67 2qbaY1 VAL 50 HG23 -0.09 0.07 -0.02 -0.04 0.95 0.86 2qbaY1 SER 51 H 0.08 0.55 -0.53 -0.55 8.46 8.01 2qbaY1 SER 51 HA -0.02 0.01 0.28 -0.75 4.49 4.01 2qbaY1 SER 51 HB2 0.04 -0.07 -0.04 -0.04 3.95 3.84 2qbaY1 SER 51 HB3 0.03 -0.06 0.07 -0.04 3.93 3.93 2qbaY1 PHE 52 H 0.48 0.11 -0.09 -0.55 8.34 8.28 2qbaY1 PHE 52 HA -0.01 0.02 0.32 -0.75 4.62 4.20 2qbaY1 PHE 52 HB2 0.00 -0.01 0.07 -0.04 3.15 3.17 2qbaY1 PHE 52 HB3 -0.00 -0.03 0.11 -0.04 3.06 3.09 2qbaY1 PHE 52 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 2qbaY1 PHE 52 HE2 -0.13 0.02 0.03 -0.04 7.38 7.26 2qbaY1 PHE 52 HZ 0.19 -0.10 -0.00 -0.04 7.32 7.36 2qbaY1 MET 53 H -0.78 0.08 -0.84 -0.55 8.47 6.39 2qbaY1 MET 53 HA -0.42 -0.01 0.76 -0.75 4.52 4.10 2qbaY1 MET 53 HB2 -0.68 0.05 0.21 -0.04 2.15 1.69 2qbaY1 MET 53 HB3 -0.33 0.04 0.09 -0.04 2.03 1.79 2qbaY1 MET 53 HG2 -0.46 0.03 -0.05 -0.04 2.63 2.11 2qbaY1 MET 53 HG3 -1.59 -0.12 -0.06 -0.04 2.56 0.75 2qbaY1 MET 53 HE3 -0.10 0.05 -0.11 -0.04 2.10 1.90 2qbaY1 VAL 54 H -0.22 0.32 0.21 -0.55 8.24 8.00 2qbaY1 VAL 54 HA -0.09 0.31 0.48 -0.75 4.13 4.08 2qbaY1 VAL 54 HB -0.06 -0.18 -0.01 -0.04 2.12 1.83 2qbaY1 VAL 54 HG13 -0.08 -0.03 -0.04 -0.04 0.97 0.78 2qbaY1 VAL 54 HG23 -0.07 0.05 -0.16 -0.04 0.95 0.73 2qbaY1 LYS 55 H -0.05 0.08 0.24 -0.55 8.42 8.14 2qbaY1 LYS 55 HA -0.03 0.19 0.86 -0.75 4.32 4.59 2qbaY1 LYS 55 HB2 -0.03 0.10 -0.11 -0.04 1.87 1.79 2qbaY1 LYS 55 HB3 -0.03 -0.20 0.19 -0.04 1.79 1.71 2qbaY1 LYS 55 HG2 -0.02 0.10 -0.08 -0.04 1.46 1.43 2qbaY1 LYS 55 HG3 -0.02 0.05 0.03 -0.04 1.46 1.49 2qbaY1 LYS 55 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2qbaY1 LYS 55 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 2qbaY1 LYS 55 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2qbaY1 LYS 55 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2qbaY1 VAL 56 H -0.02 0.17 0.04 -0.55 8.24 7.88 2qbaY1 VAL 56 HA -0.02 0.08 0.46 -0.75 4.13 3.89 2qbaY1 VAL 56 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 2qbaY1 VAL 56 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.82 2qbaY1 VAL 56 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 2qbaY1 GLU 57 H -0.02 0.16 0.14 -0.55 8.60 8.33 2qbaY1 GLU 57 HA -0.01 0.02 0.61 -0.75 4.29 4.16 2qbaY1 GLU 57 HB2 -0.02 0.10 -0.22 -0.04 2.09 1.91 2qbaY1 GLU 57 HB3 -0.02 -0.10 0.22 -0.04 1.99 2.05 2qbaY1 GLU 57 HG2 -0.01 0.03 0.05 -0.04 2.34 2.36 2qbaY1 GLU 57 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.21 2qbaY1 GLU 58 H -0.01 0.13 0.02 -0.55 8.60 8.20 2qbaY1 GLU 58 HA -0.01 0.05 0.30 -0.75 4.29 3.88 2qbaY1 GLU 58 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 2qbaY1 GLU 58 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 2qbaY1 GLU 58 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 2qbaY1 GLU 58 HG3 -0.01 0.02 0.01 -0.04 2.34 2.33