============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 47 0.840 6.531 -5.512 0.944 -99.200 -91.000 TYR 66 0.840 -4.281 3.533 -6.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX5 PRO 6 HA -0.00 -0.03 0.18 -0.51 4.44 4.08 2ofgX5 PRO 6 HB2 0.00 -0.03 -0.02 -0.04 2.28 2.19 2ofgX5 PRO 6 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 2ofgX5 PRO 6 HG2 -0.01 -0.13 0.08 -0.04 2.03 1.93 2ofgX5 PRO 6 HG3 -0.00 0.03 0.02 -0.04 2.03 2.03 2ofgX5 PRO 6 HD2 -0.01 0.03 0.04 -0.04 3.68 3.69 2ofgX5 PRO 6 HD3 -0.01 0.00 0.02 -0.04 3.65 3.63 2ofgX5 LEU 7 H -0.01 0.11 0.04 -0.55 8.37 7.96 2ofgX5 LEU 7 HA -0.01 0.11 0.74 -0.75 4.35 4.44 2ofgX5 LEU 7 HB2 -0.03 -0.03 -0.12 -0.04 1.64 1.42 2ofgX5 LEU 7 HB3 -0.04 0.04 -0.42 -0.04 1.64 1.18 2ofgX5 LEU 7 HG 0.02 -0.04 -0.23 -0.04 1.64 1.35 2ofgX5 LEU 7 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 2ofgX5 LEU 7 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.66 2ofgX5 LYS 8 H -0.15 0.48 0.33 -0.55 8.42 8.53 2ofgX5 LYS 8 HA -0.13 0.11 0.85 -0.75 4.32 4.40 2ofgX5 LYS 8 HB2 -0.34 -0.05 0.12 -0.04 1.87 1.56 2ofgX5 LYS 8 HB3 -0.23 0.11 -0.12 -0.04 1.79 1.51 2ofgX5 LYS 8 HG2 -0.07 0.05 -0.01 -0.04 1.46 1.38 2ofgX5 LYS 8 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 2ofgX5 LYS 8 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2ofgX5 LYS 8 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.57 2ofgX5 LYS 8 HE2 -0.08 0.11 0.03 -0.04 2.99 3.02 2ofgX5 LYS 8 HE3 -0.04 0.01 0.03 -0.04 2.99 2.94 2ofgX5 THR 9 H -0.13 0.21 0.21 -0.55 8.28 8.02 2ofgX5 THR 9 HA -0.18 0.26 1.00 -0.75 4.39 4.71 2ofgX5 THR 9 HB -0.07 -0.01 0.05 -0.04 4.32 4.24 2ofgX5 THR 9 HG23 -0.05 0.01 0.01 -0.04 1.22 1.14 2ofgX5 GLN 10 H -0.11 0.53 0.32 -0.55 8.47 8.66 2ofgX5 GLN 10 HA -0.04 0.08 0.59 -0.75 4.36 4.23 2ofgX5 GLN 10 HB2 -0.23 0.05 -0.49 -0.04 2.15 1.44 2ofgX5 GLN 10 HB3 -0.03 -0.04 -0.07 -0.04 2.02 1.85 2ofgX5 GLN 10 HG2 0.07 -0.02 0.04 -0.04 2.40 2.45 2ofgX5 GLN 10 HG3 -0.00 0.03 0.18 -0.04 2.39 2.55 2ofgX5 GLN 10 HE21 0.27 -0.06 -0.05 -0.04 6.97 7.09 2ofgX5 GLN 10 HE22 0.11 0.01 -0.02 -0.04 7.69 7.75 2ofgX5 GLN 11 H 0.02 0.24 0.24 -0.55 8.47 8.42 2ofgX5 GLN 11 HA 0.05 0.12 1.04 -0.75 4.36 4.82 2ofgX5 GLN 11 HB2 0.02 0.21 0.14 -0.04 2.15 2.48 2ofgX5 GLN 11 HB3 0.01 -0.10 -0.16 -0.04 2.02 1.73 2ofgX5 GLN 11 HG2 0.01 0.06 -0.07 -0.04 2.40 2.36 2ofgX5 GLN 11 HG3 0.01 0.01 -0.06 -0.04 2.39 2.31 2ofgX5 GLN 11 HE21 0.01 0.05 0.14 -0.04 6.97 7.13 2ofgX5 GLN 11 HE22 0.00 0.03 0.10 -0.04 7.69 7.78 2ofgX5 MET 12 H 0.04 0.60 0.40 -0.55 8.47 8.96 2ofgX5 MET 12 HA 0.03 0.22 0.87 -0.75 4.52 4.88 2ofgX5 MET 12 HB2 0.03 0.04 -0.39 -0.04 2.15 1.80 2ofgX5 MET 12 HB3 0.05 -0.05 -0.23 -0.04 2.03 1.76 2ofgX5 MET 12 HG2 0.05 -0.01 -0.28 -0.04 2.63 2.35 2ofgX5 MET 12 HG3 0.04 -0.04 -0.18 -0.04 2.56 2.33 2ofgX5 MET 12 HE3 0.05 -0.01 -0.15 -0.04 2.10 1.96 2ofgX5 GLN 13 H 0.03 0.54 0.28 -0.55 8.47 8.78 2ofgX5 GLN 13 HA 0.04 0.28 1.07 -0.75 4.36 4.99 2ofgX5 GLN 13 HB2 0.02 -0.00 0.17 -0.04 2.15 2.31 2ofgX5 GLN 13 HB3 0.03 -0.05 0.07 -0.04 2.02 2.04 2ofgX5 GLN 13 HG2 0.02 0.08 0.16 -0.04 2.40 2.62 2ofgX5 GLN 13 HG3 0.02 0.10 0.13 -0.04 2.39 2.60 2ofgX5 GLN 13 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2ofgX5 GLN 13 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 2ofgX5 VAL 14 H 0.05 0.91 0.35 -0.55 8.24 9.00 2ofgX5 VAL 14 HA 0.18 0.03 0.68 -0.75 4.13 4.27 2ofgX5 VAL 14 HB 0.02 0.06 -0.10 -0.04 2.12 2.06 2ofgX5 VAL 14 HG13 0.01 -0.09 -0.25 -0.04 0.97 0.61 2ofgX5 VAL 14 HG23 0.07 -0.02 -0.39 -0.04 0.95 0.58 2ofgX5 GLY 15 H 0.32 0.44 0.30 -0.55 8.43 8.93 2ofgX5 GLY 15 HA2 0.06 0.17 0.70 -0.51 4.01 4.43 2ofgX5 GLY 15 HA3 0.17 0.00 0.36 -0.51 4.01 4.03 2ofgX5 GLY 16 H -0.25 -0.01 -0.17 -0.55 8.43 7.45 2ofgX5 GLY 16 HA2 -0.16 0.21 0.45 -0.51 4.01 4.00 2ofgX5 GLY 16 HA3 -0.49 -0.05 0.42 -0.51 4.01 3.39 2ofgX5 MET 17 H -0.71 0.11 0.06 -0.55 8.47 7.38 2ofgX5 MET 17 HA -0.21 -0.00 0.16 -0.75 4.52 3.71 2ofgX5 MET 17 HB2 -0.16 0.20 0.04 -0.04 2.15 2.19 2ofgX5 MET 17 HB3 -0.10 -0.18 0.10 -0.04 2.03 1.81 2ofgX5 MET 17 HG2 -0.60 -0.04 -0.17 -0.04 2.63 1.77 2ofgX5 MET 17 HG3 -0.05 -0.02 -0.12 -0.04 2.56 2.34 2ofgX5 MET 17 HE3 -0.15 0.01 -0.06 -0.04 2.10 1.86 2ofgX5 ASP 18 H -0.07 0.08 0.02 -0.55 8.40 7.88 2ofgX5 ASP 18 HA -0.05 0.16 0.49 -0.75 4.63 4.48 2ofgX5 ASP 18 HB2 -0.05 0.27 -0.12 -0.04 2.71 2.77 2ofgX5 ASP 18 HB3 -0.06 -0.06 -0.37 -0.04 2.70 2.17 2ofgX5 CYS 19 H -0.02 0.23 -0.02 -0.55 8.50 8.14 2ofgX5 CYS 19 HA -0.01 0.16 0.87 -0.75 4.58 4.84 2ofgX5 CYS 19 HB2 -0.01 0.06 0.12 -0.04 2.97 3.10 2ofgX5 CYS 19 HB3 -0.01 0.12 -0.23 -0.04 2.97 2.80 2ofgX5 THR 20 H -0.01 0.21 0.16 -0.55 8.28 8.09 2ofgX5 THR 20 HA -0.00 0.01 0.55 -0.75 4.39 4.19 2ofgX5 THR 20 HB -0.00 0.05 0.16 -0.04 4.32 4.49 2ofgX5 THR 20 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.18 2ofgX5 SER 21 H 0.00 0.13 0.22 -0.55 8.46 8.25 2ofgX5 SER 21 HA 0.00 0.03 0.27 -0.75 4.49 4.03 2ofgX5 SER 21 HB2 -0.00 0.20 0.01 -0.04 3.95 4.11 2ofgX5 SER 21 HB3 0.00 0.06 0.17 -0.04 3.93 4.13 2ofgX5 CYS 22 H -0.00 0.16 -0.25 -0.55 8.50 7.86 2ofgX5 CYS 22 HA 0.00 0.27 0.67 -0.75 4.58 4.77 2ofgX5 CYS 22 HB2 -0.03 -0.21 -0.11 -0.04 2.97 2.58 2ofgX5 CYS 22 HB3 -0.05 -0.00 -0.09 -0.04 2.97 2.79 2ofgX5 LYS 23 H -0.01 0.41 0.06 -0.55 8.42 8.32 2ofgX5 LYS 23 HA 0.01 0.07 0.46 -0.75 4.32 4.10 2ofgX5 LYS 23 HB2 0.00 -0.02 0.20 -0.04 1.87 2.00 2ofgX5 LYS 23 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 2ofgX5 LYS 23 HG2 -0.01 -0.05 0.10 -0.04 1.46 1.46 2ofgX5 LYS 23 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 2ofgX5 LYS 23 HD2 -0.01 0.04 0.16 -0.04 1.69 1.85 2ofgX5 LYS 23 HD3 -0.00 -0.03 0.09 -0.04 1.68 1.70 2ofgX5 LYS 23 HE2 0.00 0.12 0.17 -0.04 2.99 3.24 2ofgX5 LYS 23 HE3 0.00 0.03 0.14 -0.04 2.99 3.12 2ofgX5 LEU 24 H 0.01 0.15 -0.10 -0.55 8.37 7.88 2ofgX5 LEU 24 HA 0.01 0.03 0.24 -0.75 4.35 3.88 2ofgX5 LEU 24 HB2 0.01 0.10 -0.09 -0.04 1.64 1.62 2ofgX5 LEU 24 HB3 0.01 0.10 0.05 -0.04 1.64 1.76 2ofgX5 LEU 24 HG 0.00 -0.12 0.21 -0.04 1.64 1.69 2ofgX5 LEU 24 HD13 0.00 0.07 0.11 -0.04 0.93 1.07 2ofgX5 LEU 24 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2ofgX5 LYS 25 H 0.02 0.07 -0.73 -0.55 8.42 7.22 2ofgX5 LYS 25 HA 0.02 0.10 0.26 -0.75 4.32 3.94 2ofgX5 LYS 25 HB2 0.03 0.09 0.00 -0.04 1.87 1.95 2ofgX5 LYS 25 HB3 0.04 0.06 -0.04 -0.04 1.79 1.81 2ofgX5 LYS 25 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.32 2ofgX5 LYS 25 HG3 0.01 -0.14 -0.31 -0.04 1.46 0.98 2ofgX5 LYS 25 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2ofgX5 LYS 25 HD3 0.01 0.00 0.04 -0.04 1.68 1.70 2ofgX5 LYS 25 HE2 0.02 -0.11 0.09 -0.04 2.99 2.96 2ofgX5 LYS 25 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 2ofgX5 ILE 26 H 0.05 0.36 -0.30 -0.55 8.25 7.81 2ofgX5 ILE 26 HA 0.05 0.13 0.67 -0.75 4.18 4.27 2ofgX5 ILE 26 HB 0.08 0.06 0.15 -0.04 1.89 2.13 2ofgX5 ILE 26 HG12 0.19 -0.06 -0.09 -0.04 1.49 1.48 2ofgX5 ILE 26 HG13 0.07 -0.00 -0.09 -0.04 1.21 1.14 2ofgX5 ILE 26 HG23 0.06 -0.04 -0.16 -0.04 0.93 0.75 2ofgX5 ILE 26 HD13 0.20 0.04 -0.22 -0.04 0.88 0.85 2ofgX5 GLU 27 H 0.03 0.50 0.05 -0.55 8.60 8.63 2ofgX5 GLU 27 HA 0.03 0.01 0.10 -0.75 4.29 3.67 2ofgX5 GLU 27 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10 2ofgX5 GLU 27 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 2ofgX5 GLU 27 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.23 2ofgX5 GLU 27 HG3 0.03 0.04 0.04 -0.04 2.34 2.42 2ofgX5 GLY 28 H 0.02 0.40 0.02 -0.55 8.43 8.32 2ofgX5 GLY 28 HA2 0.01 0.02 0.32 -0.51 4.01 3.86 2ofgX5 GLY 28 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 2ofgX5 SER 29 H 0.02 0.28 -0.92 -0.55 8.46 7.29 2ofgX5 SER 29 HA 0.01 0.13 0.79 -0.75 4.49 4.66 2ofgX5 SER 29 HB2 0.02 0.20 0.10 -0.04 3.95 4.23 2ofgX5 SER 29 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 2ofgX5 LEU 30 H 0.02 0.47 0.08 -0.55 8.37 8.39 2ofgX5 LEU 30 HA 0.01 -0.01 0.30 -0.75 4.35 3.90 2ofgX5 LEU 30 HB2 0.02 0.13 0.06 -0.04 1.64 1.82 2ofgX5 LEU 30 HB3 0.03 -0.05 -0.11 -0.04 1.64 1.46 2ofgX5 LEU 30 HG 0.02 0.18 -0.02 -0.04 1.64 1.79 2ofgX5 LEU 30 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.76 2ofgX5 LEU 30 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 2ofgX5 GLU 31 H 0.02 0.38 -0.22 -0.55 8.60 8.24 2ofgX5 GLU 31 HA 0.01 0.07 0.29 -0.75 4.29 3.91 2ofgX5 GLU 31 HB2 0.01 0.08 -0.14 -0.04 2.09 1.99 2ofgX5 GLU 31 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2ofgX5 GLU 31 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 2ofgX5 GLU 31 HG3 0.02 0.10 -0.13 -0.04 2.34 2.28 2ofgX5 ARG 32 H 0.01 0.50 -0.54 -0.55 8.46 7.88 2ofgX5 ARG 32 HA 0.01 0.08 0.77 -0.75 4.34 4.44 2ofgX5 ARG 32 HB2 0.00 0.08 -0.01 -0.04 1.90 1.93 2ofgX5 ARG 32 HB3 0.00 -0.09 0.12 -0.04 1.80 1.79 2ofgX5 ARG 32 HG2 0.01 0.13 -0.02 -0.04 1.67 1.75 2ofgX5 ARG 32 HG3 0.01 -0.06 0.06 -0.04 1.67 1.64 2ofgX5 ARG 32 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 2ofgX5 ARG 32 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 2ofgX5 LEU 33 H 0.01 0.52 -0.15 -0.55 8.37 8.20 2ofgX5 LEU 33 HA 0.00 0.15 0.61 -0.75 4.35 4.35 2ofgX5 LEU 33 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 2ofgX5 LEU 33 HB3 -0.00 -0.20 0.12 -0.04 1.64 1.52 2ofgX5 LEU 33 HG 0.00 0.16 -0.26 -0.04 1.64 1.51 2ofgX5 LEU 33 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.77 2ofgX5 LEU 33 HD23 -0.00 0.01 -0.24 -0.04 0.89 0.61 2ofgX5 LYS 34 H -0.00 0.13 0.08 -0.55 8.42 8.07 2ofgX5 LYS 34 HA 0.01 0.24 0.03 -0.75 4.32 3.84 2ofgX5 LYS 34 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 2ofgX5 LYS 34 HB3 0.00 0.04 0.12 -0.04 1.79 1.91 2ofgX5 LYS 34 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.43 2ofgX5 LYS 34 HG3 0.00 0.13 -0.14 -0.04 1.46 1.41 2ofgX5 LYS 34 HD2 -0.00 0.14 0.03 -0.04 1.69 1.81 2ofgX5 LYS 34 HD3 -0.00 -0.15 0.10 -0.04 1.68 1.59 2ofgX5 LYS 34 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 2ofgX5 LYS 34 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 2ofgX5 GLY 35 H 0.02 0.23 -0.19 -0.55 8.43 7.94 2ofgX5 GLY 35 HA2 0.03 0.04 0.47 -0.51 4.01 4.04 2ofgX5 GLY 35 HA3 0.02 0.10 0.47 -0.51 4.01 4.10 2ofgX5 VAL 36 H 0.03 0.37 0.15 -0.55 8.24 8.24 2ofgX5 VAL 36 HA 0.09 -0.02 0.74 -0.75 4.13 4.18 2ofgX5 VAL 36 HB 0.07 0.04 -0.25 -0.04 2.12 1.94 2ofgX5 VAL 36 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.71 2ofgX5 VAL 36 HG23 0.09 -0.02 -0.16 -0.04 0.95 0.82 2ofgX5 ALA 37 H 0.04 0.53 0.35 -0.55 8.40 8.78 2ofgX5 ALA 37 HA 0.02 0.21 0.89 -0.75 4.34 4.70 2ofgX5 ALA 37 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2ofgX5 GLU 38 H 0.02 0.34 0.34 -0.55 8.60 8.76 2ofgX5 GLU 38 HA 0.01 0.21 0.85 -0.75 4.29 4.61 2ofgX5 GLU 38 HB2 0.00 -0.10 -0.02 -0.04 2.09 1.93 2ofgX5 GLU 38 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 2ofgX5 GLU 38 HG2 0.00 0.07 -0.05 -0.04 2.34 2.31 2ofgX5 GLU 38 HG3 0.00 -0.05 -0.34 -0.04 2.34 1.92 2ofgX5 ALA 39 H 0.02 0.32 0.22 -0.55 8.40 8.42 2ofgX5 ALA 39 HA 0.03 0.04 0.65 -0.75 4.34 4.31 2ofgX5 ALA 39 HB3 0.04 0.02 -0.06 -0.04 1.41 1.37 2ofgX5 SER 40 H 0.03 0.70 0.37 -0.55 8.46 9.01 2ofgX5 SER 40 HA 0.02 -0.02 0.33 -0.75 4.49 4.07 2ofgX5 SER 40 HB2 0.01 -0.02 -0.00 -0.04 3.95 3.90 2ofgX5 SER 40 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 2ofgX5 VAL 41 H 0.02 0.14 0.17 -0.55 8.24 8.02 2ofgX5 VAL 41 HA 0.03 0.19 1.09 -0.75 4.13 4.69 2ofgX5 VAL 41 HB 0.04 0.00 0.05 -0.04 2.12 2.18 2ofgX5 VAL 41 HG13 0.01 -0.02 0.08 -0.04 0.97 1.00 2ofgX5 VAL 41 HG23 0.03 0.00 -0.14 -0.04 0.95 0.79 2ofgX5 THR 42 H 0.02 0.76 0.28 -0.55 8.28 8.79 2ofgX5 THR 42 HA 0.00 0.10 0.84 -0.75 4.39 4.58 2ofgX5 THR 42 HB 0.01 0.07 -0.02 -0.04 4.32 4.33 2ofgX5 THR 42 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2ofgX5 VAL 43 H -0.00 0.26 -0.01 -0.55 8.24 7.93 2ofgX5 VAL 43 HA -0.01 0.08 0.45 -0.75 4.13 3.89 2ofgX5 VAL 43 HB -0.02 0.05 0.11 -0.04 2.12 2.22 2ofgX5 VAL 43 HG13 -0.05 0.06 -0.08 -0.04 0.97 0.86 2ofgX5 VAL 43 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.92 2ofgX5 ALA 44 H -0.01 0.06 -0.14 -0.55 8.40 7.76 2ofgX5 ALA 44 HA -0.01 0.13 0.42 -0.75 4.34 4.13 2ofgX5 ALA 44 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2ofgX5 THR 45 H 0.00 0.18 -0.52 -0.55 8.28 7.39 2ofgX5 THR 45 HA 0.00 0.19 0.74 -0.75 4.39 4.57 2ofgX5 THR 45 HB 0.01 0.02 0.12 -0.04 4.32 4.42 2ofgX5 THR 45 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 2ofgX5 GLY 46 H 0.00 0.04 -0.02 -0.55 8.43 7.90 2ofgX5 GLY 46 HA2 0.00 0.05 0.42 -0.51 4.01 3.96 2ofgX5 GLY 46 HA3 0.01 0.11 0.53 -0.51 4.01 4.15 2ofgX5 ARG 47 H 0.01 0.40 -0.01 -0.55 8.46 8.31 2ofgX5 ARG 47 HA 0.03 0.21 1.10 -0.75 4.34 4.93 2ofgX5 ARG 47 HB2 0.02 -0.08 -0.09 -0.04 1.90 1.70 2ofgX5 ARG 47 HB3 0.02 0.04 -0.01 -0.04 1.80 1.81 2ofgX5 ARG 47 HG2 0.02 0.03 -0.14 -0.04 1.67 1.54 2ofgX5 ARG 47 HG3 0.02 0.15 -0.50 -0.04 1.67 1.30 2ofgX5 ARG 47 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.10 2ofgX5 ARG 47 HD3 0.02 -0.05 -0.11 -0.04 3.22 3.04 2ofgX5 LEU 48 H 0.04 0.74 0.33 -0.55 8.37 8.94 2ofgX5 LEU 48 HA 0.04 0.10 0.95 -0.75 4.35 4.69 2ofgX5 LEU 48 HB2 0.06 0.00 -0.00 -0.04 1.64 1.66 2ofgX5 LEU 48 HB3 0.06 0.02 -0.15 -0.04 1.64 1.53 2ofgX5 LEU 48 HG 0.07 -0.04 -0.22 -0.04 1.64 1.41 2ofgX5 LEU 48 HD13 0.11 0.01 -0.17 -0.04 0.93 0.83 2ofgX5 LEU 48 HD23 0.06 0.02 -0.12 -0.04 0.89 0.81 2ofgX5 THR 49 H 0.04 0.67 0.35 -0.55 8.28 8.79 2ofgX5 THR 49 HA 0.03 0.20 0.82 -0.75 4.39 4.69 2ofgX5 THR 49 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 2ofgX5 THR 49 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.01 2ofgX5 VAL 50 H 0.04 0.86 0.38 -0.55 8.24 8.97 2ofgX5 VAL 50 HA 0.05 0.04 0.88 -0.75 4.13 4.35 2ofgX5 VAL 50 HB 0.26 0.01 0.00 -0.04 2.12 2.35 2ofgX5 VAL 50 HG13 0.17 0.02 -0.08 -0.04 0.97 1.03 2ofgX5 VAL 50 HG23 0.08 -0.03 -0.22 -0.04 0.95 0.74 2ofgX5 THR 51 H 0.03 0.60 0.14 -0.55 8.28 8.50 2ofgX5 THR 51 HA -0.17 0.37 0.95 -0.75 4.39 4.79 2ofgX5 THR 51 HB -0.01 -0.15 0.19 -0.04 4.32 4.30 2ofgX5 THR 51 HG23 -0.06 0.00 -0.35 -0.04 1.22 0.78 2ofgX5 TYR 52 H -0.40 0.71 0.21 -0.55 8.29 8.25 2ofgX5 TYR 52 HA 0.00 0.05 0.91 -0.75 4.56 4.78 2ofgX5 TYR 52 HB2 -0.00 0.26 0.17 -0.04 3.06 3.45 2ofgX5 TYR 52 HB3 0.00 -0.06 -0.11 -0.04 2.98 2.77 2ofgX5 TYR 52 HD2 0.00 -0.02 -0.33 -0.04 7.15 6.76 2ofgX5 TYR 52 HE2 -0.00 -0.01 -0.10 -0.04 6.85 6.70 2ofgX5 ASP 53 H 0.17 0.79 0.18 -0.55 8.40 8.99 2ofgX5 ASP 53 HA 0.07 0.13 0.54 -0.75 4.63 4.62 2ofgX5 ASP 53 HB2 0.05 0.02 -0.07 -0.04 2.71 2.67 2ofgX5 ASP 53 HB3 0.06 0.03 0.21 -0.04 2.70 2.96 2ofgX5 PRO 54 HA 0.09 -0.02 0.33 -0.51 4.44 4.33 2ofgX5 PRO 54 HB2 0.05 0.06 0.05 -0.04 2.28 2.41 2ofgX5 PRO 54 HB3 0.12 -0.02 0.11 -0.04 2.02 2.19 2ofgX5 PRO 54 HG2 0.04 0.06 0.08 -0.04 2.03 2.16 2ofgX5 PRO 54 HG3 0.04 0.07 0.13 -0.04 2.03 2.24 2ofgX5 PRO 54 HD2 0.05 0.17 0.34 -0.04 3.68 4.20 2ofgX5 PRO 54 HD3 0.09 0.18 0.42 -0.04 3.65 4.30 2ofgX5 LYS 55 H 0.04 0.07 -0.31 -0.55 8.42 7.67 2ofgX5 LYS 55 HA 0.02 0.14 0.54 -0.75 4.32 4.26 2ofgX5 LYS 55 HB2 0.02 0.01 0.04 -0.04 1.87 1.90 2ofgX5 LYS 55 HB3 0.02 -0.04 0.00 -0.04 1.79 1.73 2ofgX5 LYS 55 HG2 0.01 0.03 0.10 -0.04 1.46 1.56 2ofgX5 LYS 55 HG3 0.01 -0.01 0.00 -0.04 1.46 1.43 2ofgX5 LYS 55 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2ofgX5 LYS 55 HD3 0.01 0.01 -0.37 -0.04 1.68 1.29 2ofgX5 LYS 55 HE2 0.01 0.02 0.04 -0.04 2.99 3.01 2ofgX5 LYS 55 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2ofgX5 GLN 56 H 0.03 0.11 -0.26 -0.55 8.47 7.80 2ofgX5 GLN 56 HA 0.01 0.19 0.92 -0.75 4.36 4.73 2ofgX5 GLN 56 HB2 0.01 -0.07 -0.14 -0.04 2.15 1.91 2ofgX5 GLN 56 HB3 0.02 0.01 0.19 -0.04 2.02 2.19 2ofgX5 GLN 56 HG2 0.01 0.00 0.08 -0.04 2.40 2.44 2ofgX5 GLN 56 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2ofgX5 GLN 56 HE21 -0.00 -0.03 0.21 -0.04 6.97 7.11 2ofgX5 GLN 56 HE22 0.00 -0.03 0.11 -0.04 7.69 7.73 2ofgX5 VAL 57 H 0.02 0.45 0.16 -0.55 8.24 8.32 2ofgX5 VAL 57 HA -0.02 -0.04 0.29 -0.75 4.13 3.60 2ofgX5 VAL 57 HB -0.04 -0.23 -0.06 -0.04 2.12 1.75 2ofgX5 VAL 57 HG13 -0.02 0.04 0.10 -0.04 0.97 1.05 2ofgX5 VAL 57 HG23 -0.01 0.03 -0.32 -0.04 0.95 0.61 2ofgX5 SER 58 H -0.08 0.07 0.02 -0.55 8.46 7.92 2ofgX5 SER 58 HA -0.10 0.26 0.35 -0.75 4.49 4.24 2ofgX5 SER 58 HB2 -0.01 0.13 -0.03 -0.04 3.95 4.00 2ofgX5 SER 58 HB3 -0.11 -0.09 0.18 -0.04 3.93 3.88 2ofgX5 GLU 59 H -0.37 0.23 0.10 -0.55 8.60 8.01 2ofgX5 GLU 59 HA -0.49 0.11 0.37 -0.75 4.29 3.53 2ofgX5 GLU 59 HB2 -0.14 0.03 0.07 -0.04 2.09 2.01 2ofgX5 GLU 59 HB3 -0.14 0.03 0.03 -0.04 1.99 1.87 2ofgX5 GLU 59 HG2 -0.06 0.06 -0.01 -0.04 2.34 2.29 2ofgX5 GLU 59 HG3 -0.21 0.02 -0.01 -0.04 2.34 2.10 2ofgX5 ILE 60 H -0.15 0.05 -0.30 -0.55 8.25 7.30 2ofgX5 ILE 60 HA -0.08 0.07 0.34 -0.75 4.18 3.76 2ofgX5 ILE 60 HB -0.07 -0.03 -0.01 -0.04 1.89 1.75 2ofgX5 ILE 60 HG12 -0.06 0.06 0.01 -0.04 1.49 1.46 2ofgX5 ILE 60 HG13 -0.08 -0.17 0.05 -0.04 1.21 0.98 2ofgX5 ILE 60 HG23 -0.04 0.04 -0.09 -0.04 0.93 0.80 2ofgX5 ILE 60 HD13 -0.04 0.05 0.01 -0.04 0.88 0.86 2ofgX5 THR 61 H -0.11 0.20 -0.43 -0.55 8.28 7.40 2ofgX5 THR 61 HA -0.04 0.04 0.26 -0.75 4.39 3.89 2ofgX5 THR 61 HB -0.07 0.08 -0.10 -0.04 4.32 4.18 2ofgX5 THR 61 HG23 -0.00 -0.04 -0.18 -0.04 1.22 0.96 2ofgX5 ILE 62 H -0.12 0.22 -0.54 -0.55 8.25 7.25 2ofgX5 ILE 62 HA -0.03 0.07 0.53 -0.75 4.18 3.99 2ofgX5 ILE 62 HB -0.09 0.09 0.08 -0.04 1.89 1.93 2ofgX5 ILE 62 HG12 -0.02 -0.01 -0.10 -0.04 1.49 1.32 2ofgX5 ILE 62 HG13 -0.20 0.09 0.01 -0.04 1.21 1.06 2ofgX5 ILE 62 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2ofgX5 ILE 62 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.69 2ofgX5 GLN 63 H -0.10 0.59 0.06 -0.55 8.47 8.48 2ofgX5 GLN 63 HA -0.10 -0.05 0.27 -0.75 4.36 3.72 2ofgX5 GLN 63 HB2 -0.08 0.05 0.13 -0.04 2.15 2.21 2ofgX5 GLN 63 HB3 -0.07 0.02 0.01 -0.04 2.02 1.94 2ofgX5 GLN 63 HG2 -0.08 -0.01 -0.01 -0.04 2.40 2.25 2ofgX5 GLN 63 HG3 -0.09 0.06 -0.01 -0.04 2.39 2.31 2ofgX5 GLN 63 HE21 -0.07 -0.02 -0.07 -0.04 6.97 6.78 2ofgX5 GLN 63 HE22 -0.06 0.01 -0.08 -0.04 7.69 7.52 2ofgX5 GLU 64 H -0.06 0.68 -0.23 -0.55 8.60 8.45 2ofgX5 GLU 64 HA -0.04 0.01 0.38 -0.75 4.29 3.89 2ofgX5 GLU 64 HB2 -0.03 0.15 0.01 -0.04 2.09 2.18 2ofgX5 GLU 64 HB3 -0.02 -0.00 -0.05 -0.04 1.99 1.87 2ofgX5 GLU 64 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.19 2ofgX5 GLU 64 HG3 -0.04 0.08 -0.15 -0.04 2.34 2.19 2ofgX5 ARG 65 H -0.04 0.43 -0.22 -0.55 8.46 8.08 2ofgX5 ARG 65 HA -0.02 0.10 0.47 -0.75 4.34 4.14 2ofgX5 ARG 65 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 2ofgX5 ARG 65 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 2ofgX5 ARG 65 HG2 0.02 0.11 0.19 -0.04 1.67 1.95 2ofgX5 ARG 65 HG3 0.03 -0.10 -0.08 -0.04 1.67 1.49 2ofgX5 ARG 65 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 2ofgX5 ARG 65 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.14 2ofgX5 ILE 66 H -0.10 0.45 -0.06 -0.55 8.25 7.99 2ofgX5 ILE 66 HA -0.39 -0.00 0.45 -0.75 4.18 3.48 2ofgX5 ILE 66 HB -0.24 0.06 -0.03 -0.04 1.89 1.64 2ofgX5 ILE 66 HG12 -0.12 0.25 -0.24 -0.04 1.49 1.34 2ofgX5 ILE 66 HG13 -0.15 -0.06 -0.23 -0.04 1.21 0.73 2ofgX5 ILE 66 HG23 -0.94 0.02 -0.37 -0.04 0.93 -0.41 2ofgX5 ILE 66 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.60 2ofgX5 ALA 67 H -0.12 0.61 -0.16 -0.55 8.40 8.18 2ofgX5 ALA 67 HA -0.09 0.12 0.44 -0.75 4.34 4.06 2ofgX5 ALA 67 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 2ofgX5 ALA 68 H -0.04 0.41 -0.08 -0.55 8.40 8.14 2ofgX5 ALA 68 HA -0.01 0.03 0.43 -0.75 4.34 4.04 2ofgX5 ALA 68 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2ofgX5 LEU 69 H 0.01 0.32 -0.51 -0.55 8.37 7.65 2ofgX5 LEU 69 HA 0.07 0.10 0.71 -0.75 4.35 4.48 2ofgX5 LEU 69 HB2 0.18 0.14 0.08 -0.04 1.64 2.00 2ofgX5 LEU 69 HB3 0.34 -0.14 0.04 -0.04 1.64 1.84 2ofgX5 LEU 69 HG 0.19 -0.06 -0.11 -0.04 1.64 1.62 2ofgX5 LEU 69 HD13 0.08 -0.04 0.00 -0.04 0.93 0.93 2ofgX5 LEU 69 HD23 0.05 0.05 -0.19 -0.04 0.89 0.76 2ofgX5 GLY 70 H 0.02 0.42 -0.25 -0.55 8.43 8.07 2ofgX5 GLY 70 HA2 0.02 0.06 0.34 -0.51 4.01 3.93 2ofgX5 GLY 70 HA3 0.06 0.03 0.42 -0.51 4.01 4.01 2ofgX5 TYR 71 H 0.15 0.14 -0.27 -0.55 8.29 7.76 2ofgX5 TYR 71 HA -0.00 0.21 0.71 -0.75 4.56 4.73 2ofgX5 TYR 71 HB2 -0.00 0.02 -0.10 -0.04 3.06 2.94 2ofgX5 TYR 71 HB3 -0.00 0.06 -0.09 -0.04 2.98 2.91 2ofgX5 TYR 71 HD2 -0.00 0.07 -0.04 -0.04 7.15 7.14 2ofgX5 TYR 71 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 2ofgX5 THR 72 H 0.27 0.14 0.10 -0.55 8.28 8.24 2ofgX5 THR 72 HA -0.15 0.13 0.68 -0.75 4.39 4.30 2ofgX5 THR 72 HB 0.04 -0.01 -0.02 -0.04 4.32 4.29 2ofgX5 THR 72 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 2ofgX5 LEU 73 H -0.07 0.25 0.17 -0.55 8.37 8.17 2ofgX5 LEU 73 HA 0.06 0.28 0.84 -0.75 4.35 4.76 2ofgX5 LEU 73 HB2 0.02 0.00 0.03 -0.04 1.64 1.64 2ofgX5 LEU 73 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.56 2ofgX5 LEU 73 HG -0.11 -0.03 -0.08 -0.04 1.64 1.38 2ofgX5 LEU 73 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.71 2ofgX5 LEU 73 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 2ofgX5 ALA 74 H 0.03 0.61 0.17 -0.55 8.40 8.67 2ofgX5 ALA 74 HA 0.01 0.16 0.70 -0.75 4.34 4.45 2ofgX5 ALA 74 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2ofgX5 GLU 75 H 0.01 0.19 0.04 -0.55 8.60 8.29 2ofgX5 GLU 75 HA 0.03 0.19 0.83 -0.75 4.29 4.59 2ofgX5 GLU 75 HB2 0.03 -0.00 -0.10 -0.04 2.09 1.98 2ofgX5 GLU 75 HB3 0.06 0.04 0.00 -0.04 1.99 2.05 2ofgX5 GLU 75 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 2ofgX5 GLU 75 HG3 0.01 -0.05 -0.10 -0.04 2.34 2.16 2ofgX5 PRO 76 HA 0.01 0.14 0.16 -0.51 4.44 4.25 2ofgX5 PRO 76 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 2ofgX5 PRO 76 HB3 0.02 0.05 0.06 -0.04 2.02 2.10 2ofgX5 PRO 76 HG2 0.03 0.00 0.10 -0.04 2.03 2.12 2ofgX5 PRO 76 HG3 0.02 0.08 0.12 -0.04 2.03 2.21 2ofgX5 PRO 76 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 2ofgX5 PRO 76 HD3 0.03 0.21 0.24 -0.04 3.65 4.08