============================================================================= 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 52 0.840 6.906 -5.800 1.422 -99.200 -91.000 TYR 71 0.840 -8.090 5.179 -6.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX2 MET 1 HA 0.00 -0.07 0.23 -0.75 4.52 3.93 2ofgX2 MET 1 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2ofgX2 MET 1 HB3 0.00 -0.00 -0.02 -0.04 2.03 1.97 2ofgX2 MET 1 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 2ofgX2 MET 1 HG3 0.00 0.00 0.05 -0.04 2.56 2.57 2ofgX2 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2ofgX2 THR 2 H 0.00 0.27 0.18 -0.55 8.28 8.18 2ofgX2 THR 2 HA 0.00 0.07 0.61 -0.75 4.39 4.32 2ofgX2 THR 2 HB 0.00 -0.04 -0.19 -0.04 4.32 4.06 2ofgX2 THR 2 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 2ofgX2 GLN 3 H 0.00 0.34 0.18 -0.55 8.47 8.44 2ofgX2 GLN 3 HA 0.00 0.11 0.48 -0.75 4.36 4.20 2ofgX2 GLN 3 HB2 0.00 -0.00 0.08 -0.04 2.15 2.18 2ofgX2 GLN 3 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 2ofgX2 GLN 3 HG2 0.00 0.07 0.09 -0.04 2.40 2.53 2ofgX2 GLN 3 HG3 0.00 -0.02 -0.31 -0.04 2.39 2.02 2ofgX2 GLN 3 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.87 2ofgX2 GLN 3 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2ofgX2 SER 4 H 0.00 0.19 -0.05 -0.55 8.46 8.06 2ofgX2 SER 4 HA 0.00 0.10 0.67 -0.75 4.49 4.50 2ofgX2 SER 4 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 2ofgX2 SER 4 HB3 0.00 0.11 -0.31 -0.04 3.93 3.69 2ofgX2 SER 5 H 0.00 0.17 0.01 -0.55 8.46 8.09 2ofgX2 SER 5 HA 0.01 0.22 0.79 -0.75 4.49 4.75 2ofgX2 SER 5 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2ofgX2 SER 5 HB3 0.01 0.02 -0.03 -0.04 3.93 3.88 2ofgX2 PRO 6 HA -0.00 0.11 0.55 -0.51 4.44 4.58 2ofgX2 PRO 6 HB2 0.00 0.04 0.09 -0.04 2.28 2.37 2ofgX2 PRO 6 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 2ofgX2 PRO 6 HG2 0.01 0.00 0.12 -0.04 2.03 2.13 2ofgX2 PRO 6 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 2ofgX2 PRO 6 HD2 0.01 0.12 0.13 -0.04 3.68 3.89 2ofgX2 PRO 6 HD3 0.00 0.12 -0.33 -0.04 3.65 3.40 2ofgX2 LEU 7 H -0.01 0.33 0.13 -0.55 8.37 8.28 2ofgX2 LEU 7 HA 0.02 0.20 0.63 -0.75 4.35 4.44 2ofgX2 LEU 7 HB2 -0.04 -0.03 -0.13 -0.04 1.64 1.40 2ofgX2 LEU 7 HB3 -0.03 -0.01 -0.17 -0.04 1.64 1.38 2ofgX2 LEU 7 HG 0.00 0.20 -0.09 -0.04 1.64 1.71 2ofgX2 LEU 7 HD13 0.00 0.00 -0.15 -0.04 0.93 0.74 2ofgX2 LEU 7 HD23 0.04 -0.04 -0.37 -0.04 0.89 0.47 2ofgX2 LYS 8 H -0.11 0.53 0.30 -0.55 8.42 8.58 2ofgX2 LYS 8 HA -0.13 0.12 0.86 -0.75 4.32 4.42 2ofgX2 LYS 8 HB2 -0.68 -0.04 0.07 -0.04 1.87 1.18 2ofgX2 LYS 8 HB3 -0.38 0.06 -0.22 -0.04 1.79 1.20 2ofgX2 LYS 8 HG2 -0.07 0.05 0.06 -0.04 1.46 1.45 2ofgX2 LYS 8 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 2ofgX2 LYS 8 HD2 -0.08 0.07 0.00 -0.04 1.69 1.64 2ofgX2 LYS 8 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 2ofgX2 LYS 8 HE2 0.18 -0.03 -0.03 -0.04 2.99 3.08 2ofgX2 LYS 8 HE3 -0.15 -0.05 -0.08 -0.04 2.99 2.68 2ofgX2 THR 9 H -0.13 0.23 0.17 -0.55 8.28 8.00 2ofgX2 THR 9 HA -0.15 0.25 0.97 -0.75 4.39 4.70 2ofgX2 THR 9 HB -0.07 -0.01 0.08 -0.04 4.32 4.28 2ofgX2 THR 9 HG23 -0.05 0.01 0.08 -0.04 1.22 1.21 2ofgX2 GLN 10 H -0.14 0.57 0.35 -0.55 8.47 8.70 2ofgX2 GLN 10 HA -0.07 0.15 0.79 -0.75 4.36 4.47 2ofgX2 GLN 10 HB2 -0.36 0.00 -0.34 -0.04 2.15 1.42 2ofgX2 GLN 10 HB3 -0.18 -0.01 -0.04 -0.04 2.02 1.75 2ofgX2 GLN 10 HG2 0.21 -0.05 -0.10 -0.04 2.40 2.42 2ofgX2 GLN 10 HG3 0.06 -0.00 -0.10 -0.04 2.39 2.30 2ofgX2 GLN 10 HE21 0.05 -0.01 0.02 -0.04 6.97 6.99 2ofgX2 GLN 10 HE22 0.03 0.04 0.05 -0.04 7.69 7.77 2ofgX2 GLN 11 H -0.00 0.27 0.21 -0.55 8.47 8.40 2ofgX2 GLN 11 HA 0.01 0.15 0.90 -0.75 4.36 4.68 2ofgX2 GLN 11 HB2 0.01 0.10 -0.01 -0.04 2.15 2.21 2ofgX2 GLN 11 HB3 -0.00 -0.02 0.04 -0.04 2.02 1.99 2ofgX2 GLN 11 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.25 2ofgX2 GLN 11 HG3 0.00 0.00 0.11 -0.04 2.39 2.46 2ofgX2 GLN 11 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2ofgX2 GLN 11 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2ofgX2 MET 12 H 0.02 0.50 0.22 -0.55 8.47 8.66 2ofgX2 MET 12 HA 0.03 0.23 0.92 -0.75 4.52 4.94 2ofgX2 MET 12 HB2 0.05 -0.02 -0.16 -0.04 2.15 1.98 2ofgX2 MET 12 HB3 0.04 -0.07 -0.08 -0.04 2.03 1.88 2ofgX2 MET 12 HG2 0.03 0.18 -0.38 -0.04 2.63 2.42 2ofgX2 MET 12 HG3 0.03 -0.06 -0.45 -0.04 2.56 2.03 2ofgX2 MET 12 HE3 0.02 -0.00 -0.18 -0.04 2.10 1.90 2ofgX2 GLN 13 H 0.02 0.67 0.36 -0.55 8.47 8.98 2ofgX2 GLN 13 HA 0.02 0.24 0.91 -0.75 4.36 4.77 2ofgX2 GLN 13 HB2 0.02 -0.06 0.22 -0.04 2.15 2.29 2ofgX2 GLN 13 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2ofgX2 GLN 13 HG2 0.01 0.07 0.06 -0.04 2.40 2.50 2ofgX2 GLN 13 HG3 0.01 -0.01 0.09 -0.04 2.39 2.44 2ofgX2 GLN 13 HE21 0.01 0.03 0.04 -0.04 6.97 7.01 2ofgX2 GLN 13 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 2ofgX2 VAL 14 H 0.03 0.92 0.36 -0.55 8.24 8.99 2ofgX2 VAL 14 HA 0.04 0.15 0.82 -0.75 4.13 4.39 2ofgX2 VAL 14 HB 0.03 -0.06 -0.01 -0.04 2.12 2.04 2ofgX2 VAL 14 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.80 2ofgX2 VAL 14 HG23 0.02 0.02 -0.28 -0.04 0.95 0.66 2ofgX2 GLY 15 H 0.08 0.69 0.19 -0.55 8.43 8.83 2ofgX2 GLY 15 HA2 0.04 0.14 0.71 -0.51 4.01 4.40 2ofgX2 GLY 15 HA3 0.05 -0.02 0.33 -0.51 4.01 3.86 2ofgX2 GLY 16 H 0.08 0.28 0.01 -0.55 8.43 8.25 2ofgX2 GLY 16 HA2 0.06 0.03 0.24 -0.51 4.01 3.83 2ofgX2 GLY 16 HA3 0.07 0.22 0.57 -0.51 4.01 4.36 2ofgX2 MET 17 H 0.16 0.11 -0.17 -0.55 8.47 8.02 2ofgX2 MET 17 HA 0.11 0.06 0.43 -0.75 4.52 4.37 2ofgX2 MET 17 HB2 0.01 -0.06 0.01 -0.04 2.15 2.07 2ofgX2 MET 17 HB3 -0.02 -0.02 -0.37 -0.04 2.03 1.58 2ofgX2 MET 17 HG2 -0.16 0.14 -0.18 -0.04 2.63 2.39 2ofgX2 MET 17 HG3 -0.28 0.05 -0.16 -0.04 2.56 2.13 2ofgX2 MET 17 HE3 -0.63 0.03 -0.14 -0.04 2.10 1.32 2ofgX2 ASP 18 H 0.09 0.40 0.17 -0.55 8.40 8.52 2ofgX2 ASP 18 HA 0.03 0.12 0.55 -0.75 4.63 4.57 2ofgX2 ASP 18 HB2 0.04 0.12 0.11 -0.04 2.71 2.94 2ofgX2 ASP 18 HB3 0.05 0.08 0.14 -0.04 2.70 2.93 2ofgX2 CYS 19 H 0.02 0.18 0.06 -0.55 8.50 8.21 2ofgX2 CYS 19 HA 0.00 0.12 0.87 -0.75 4.58 4.82 2ofgX2 CYS 19 HB2 0.01 0.05 0.05 -0.04 2.97 3.03 2ofgX2 CYS 19 HB3 0.01 0.07 -0.09 -0.04 2.97 2.92 2ofgX2 THR 20 H 0.01 0.14 0.13 -0.55 8.28 8.02 2ofgX2 THR 20 HA 0.00 0.01 0.38 -0.75 4.39 4.03 2ofgX2 THR 20 HB 0.01 0.03 0.18 -0.04 4.32 4.50 2ofgX2 THR 20 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 2ofgX2 SER 21 H -0.00 0.09 0.23 -0.55 8.46 8.23 2ofgX2 SER 21 HA -0.01 -0.03 0.27 -0.75 4.49 3.97 2ofgX2 SER 21 HB2 0.00 -0.05 -0.02 -0.04 3.95 3.84 2ofgX2 SER 21 HB3 0.01 0.13 0.19 -0.04 3.93 4.23 2ofgX2 CYS 22 H -0.02 0.19 -0.30 -0.55 8.50 7.83 2ofgX2 CYS 22 HA -0.10 0.22 0.40 -0.75 4.58 4.35 2ofgX2 CYS 22 HB2 0.02 -0.17 -0.75 -0.04 2.97 2.02 2ofgX2 CYS 22 HB3 0.02 -0.04 -0.38 -0.04 2.97 2.53 2ofgX2 LYS 23 H -0.01 0.26 -0.08 -0.55 8.42 8.04 2ofgX2 LYS 23 HA -0.02 0.08 0.52 -0.75 4.32 4.15 2ofgX2 LYS 23 HB2 -0.00 0.24 0.30 -0.04 1.87 2.36 2ofgX2 LYS 23 HB3 -0.00 -0.05 0.37 -0.04 1.79 2.07 2ofgX2 LYS 23 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 2ofgX2 LYS 23 HG3 -0.01 -0.07 0.06 -0.04 1.46 1.40 2ofgX2 LYS 23 HD2 0.00 0.11 0.15 -0.04 1.69 1.91 2ofgX2 LYS 23 HD3 0.00 -0.02 0.10 -0.04 1.68 1.71 2ofgX2 LYS 23 HE2 0.00 0.03 0.06 -0.04 2.99 3.04 2ofgX2 LYS 23 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 2ofgX2 LEU 24 H -0.01 0.25 0.06 -0.55 8.37 8.12 2ofgX2 LEU 24 HA -0.02 0.01 0.34 -0.75 4.35 3.93 2ofgX2 LEU 24 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 2ofgX2 LEU 24 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 2ofgX2 LEU 24 HG -0.02 -0.20 0.12 -0.04 1.64 1.50 2ofgX2 LEU 24 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.89 2ofgX2 LEU 24 HD23 -0.00 -0.04 0.08 -0.04 0.89 0.89 2ofgX2 LYS 25 H -0.04 -0.04 -0.74 -0.55 8.42 7.03 2ofgX2 LYS 25 HA -0.05 0.09 0.31 -0.75 4.32 3.92 2ofgX2 LYS 25 HB2 -0.05 -0.23 -0.36 -0.04 1.87 1.18 2ofgX2 LYS 25 HB3 -0.12 0.14 -0.29 -0.04 1.79 1.47 2ofgX2 LYS 25 HG2 -0.13 0.07 -0.08 -0.04 1.46 1.27 2ofgX2 LYS 25 HG3 -0.06 -0.04 -0.03 -0.04 1.46 1.29 2ofgX2 LYS 25 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 2ofgX2 LYS 25 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.51 2ofgX2 LYS 25 HE2 -0.19 -0.09 -0.08 -0.04 2.99 2.59 2ofgX2 LYS 25 HE3 -0.39 -0.02 -0.06 -0.04 2.99 2.48 2ofgX2 ILE 26 H -0.06 0.38 -0.34 -0.55 8.25 7.68 2ofgX2 ILE 26 HA -0.06 0.14 0.66 -0.75 4.18 4.16 2ofgX2 ILE 26 HB -0.03 0.05 0.21 -0.04 1.89 2.08 2ofgX2 ILE 26 HG12 -0.09 0.15 -0.02 -0.04 1.49 1.49 2ofgX2 ILE 26 HG13 -0.04 -0.09 -0.02 -0.04 1.21 1.01 2ofgX2 ILE 26 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2ofgX2 ILE 26 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.69 2ofgX2 GLU 27 H -0.02 0.40 0.05 -0.55 8.60 8.47 2ofgX2 GLU 27 HA -0.01 0.01 0.02 -0.75 4.29 3.56 2ofgX2 GLU 27 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 2ofgX2 GLU 27 HB3 -0.00 0.05 0.00 -0.04 1.99 2.00 2ofgX2 GLU 27 HG2 -0.00 -0.02 -0.11 -0.04 2.34 2.17 2ofgX2 GLU 27 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2ofgX2 GLY 28 H -0.02 0.42 0.06 -0.55 8.43 8.35 2ofgX2 GLY 28 HA2 -0.01 0.01 0.19 -0.51 4.01 3.70 2ofgX2 GLY 28 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 2ofgX2 SER 29 H -0.02 0.33 -0.60 -0.55 8.46 7.62 2ofgX2 SER 29 HA -0.01 0.11 0.81 -0.75 4.49 4.64 2ofgX2 SER 29 HB2 -0.03 0.05 0.02 -0.04 3.95 3.95 2ofgX2 SER 29 HB3 -0.03 0.08 0.07 -0.04 3.93 4.02 2ofgX2 LEU 30 H -0.01 0.35 -0.01 -0.55 8.37 8.15 2ofgX2 LEU 30 HA -0.01 0.02 0.40 -0.75 4.35 4.01 2ofgX2 LEU 30 HB2 0.00 0.05 -0.07 -0.04 1.64 1.59 2ofgX2 LEU 30 HB3 0.00 -0.04 -0.11 -0.04 1.64 1.45 2ofgX2 LEU 30 HG -0.01 0.18 -0.10 -0.04 1.64 1.67 2ofgX2 LEU 30 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 2ofgX2 LEU 30 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.71 2ofgX2 GLU 31 H -0.00 0.41 -0.23 -0.55 8.60 8.23 2ofgX2 GLU 31 HA 0.00 0.06 0.31 -0.75 4.29 3.91 2ofgX2 GLU 31 HB2 -0.00 0.10 -0.03 -0.04 2.09 2.11 2ofgX2 GLU 31 HB3 -0.00 0.00 -0.03 -0.04 1.99 1.92 2ofgX2 GLU 31 HG2 0.00 0.01 -0.04 -0.04 2.34 2.28 2ofgX2 GLU 31 HG3 -0.00 0.06 -0.13 -0.04 2.34 2.23 2ofgX2 ARG 32 H -0.01 0.25 -0.51 -0.55 8.46 7.64 2ofgX2 ARG 32 HA -0.00 0.07 0.78 -0.75 4.34 4.43 2ofgX2 ARG 32 HB2 -0.01 0.15 0.18 -0.04 1.90 2.18 2ofgX2 ARG 32 HB3 -0.01 -0.08 -0.01 -0.04 1.80 1.67 2ofgX2 ARG 32 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.61 2ofgX2 ARG 32 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 2ofgX2 ARG 32 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.21 2ofgX2 ARG 32 HD3 -0.00 0.06 0.09 -0.04 3.22 3.33 2ofgX2 LEU 33 H -0.01 0.11 -0.32 -0.55 8.37 7.61 2ofgX2 LEU 33 HA -0.01 0.02 0.44 -0.75 4.35 4.05 2ofgX2 LEU 33 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 2ofgX2 LEU 33 HB3 -0.02 -0.15 0.18 -0.04 1.64 1.61 2ofgX2 LEU 33 HG -0.01 0.17 -0.16 -0.04 1.64 1.59 2ofgX2 LEU 33 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2ofgX2 LEU 33 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 2ofgX2 LYS 34 H -0.01 0.12 0.17 -0.55 8.42 8.14 2ofgX2 LYS 34 HA -0.00 0.20 0.67 -0.75 4.32 4.43 2ofgX2 LYS 34 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.78 2ofgX2 LYS 34 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 2ofgX2 LYS 34 HG2 -0.00 -0.05 -0.03 -0.04 1.46 1.33 2ofgX2 LYS 34 HG3 -0.00 0.07 0.02 -0.04 1.46 1.51 2ofgX2 LYS 34 HD2 -0.01 -0.06 -0.40 -0.04 1.69 1.18 2ofgX2 LYS 34 HD3 -0.01 -0.08 -0.08 -0.04 1.68 1.47 2ofgX2 LYS 34 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2ofgX2 LYS 34 HE3 -0.00 -0.12 -0.03 -0.04 2.99 2.80 2ofgX2 GLY 35 H 0.00 0.17 0.15 -0.55 8.43 8.21 2ofgX2 GLY 35 HA2 -0.00 -0.01 0.45 -0.51 4.01 3.94 2ofgX2 GLY 35 HA3 -0.04 0.05 0.58 -0.51 4.01 4.09 2ofgX2 VAL 36 H 0.02 0.21 -0.06 -0.55 8.24 7.86 2ofgX2 VAL 36 HA 0.12 -0.14 0.59 -0.75 4.13 3.95 2ofgX2 VAL 36 HB 0.02 0.12 -0.31 -0.04 2.12 1.90 2ofgX2 VAL 36 HG13 0.06 0.01 -0.26 -0.04 0.97 0.73 2ofgX2 VAL 36 HG23 0.01 0.00 -0.27 -0.04 0.95 0.64 2ofgX2 ALA 37 H 0.07 0.34 0.34 -0.55 8.40 8.61 2ofgX2 ALA 37 HA 0.02 0.22 0.80 -0.75 4.34 4.62 2ofgX2 ALA 37 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 2ofgX2 GLU 38 H 0.03 0.49 0.38 -0.55 8.60 8.96 2ofgX2 GLU 38 HA 0.01 0.18 0.79 -0.75 4.29 4.53 2ofgX2 GLU 38 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 2ofgX2 GLU 38 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 2ofgX2 GLU 38 HG2 0.00 0.06 -0.03 -0.04 2.34 2.33 2ofgX2 GLU 38 HG3 0.01 -0.03 -0.37 -0.04 2.34 1.90 2ofgX2 ALA 39 H 0.01 0.33 0.21 -0.55 8.40 8.40 2ofgX2 ALA 39 HA 0.02 0.02 0.56 -0.75 4.34 4.19 2ofgX2 ALA 39 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 2ofgX2 SER 40 H 0.01 0.73 0.29 -0.55 8.46 8.94 2ofgX2 SER 40 HA 0.00 0.02 0.44 -0.75 4.49 4.20 2ofgX2 SER 40 HB2 0.00 0.15 -0.02 -0.04 3.95 4.04 2ofgX2 SER 40 HB3 0.00 -0.02 0.03 -0.04 3.93 3.89 2ofgX2 VAL 41 H 0.00 0.16 0.13 -0.55 8.24 7.98 2ofgX2 VAL 41 HA 0.01 0.05 0.87 -0.75 4.13 4.30 2ofgX2 VAL 41 HB 0.00 0.06 -0.06 -0.04 2.12 2.08 2ofgX2 VAL 41 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.89 2ofgX2 VAL 41 HG23 -0.00 0.01 0.11 -0.04 0.95 1.02 2ofgX2 THR 42 H 0.01 0.25 0.17 -0.55 8.28 8.16 2ofgX2 THR 42 HA 0.00 0.08 0.77 -0.75 4.39 4.49 2ofgX2 THR 42 HB 0.01 -0.01 0.15 -0.04 4.32 4.42 2ofgX2 THR 42 HG23 0.00 0.00 0.01 -0.04 1.22 1.20 2ofgX2 VAL 43 H 0.01 0.46 0.03 -0.55 8.24 8.18 2ofgX2 VAL 43 HA 0.02 0.15 0.51 -0.75 4.13 4.05 2ofgX2 VAL 43 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 2ofgX2 VAL 43 HG13 0.02 0.03 -0.01 -0.04 0.97 0.96 2ofgX2 VAL 43 HG23 0.01 0.08 0.09 -0.04 0.95 1.08 2ofgX2 ALA 44 H 0.01 0.11 -0.07 -0.55 8.40 7.90 2ofgX2 ALA 44 HA 0.01 0.10 0.26 -0.75 4.34 3.95 2ofgX2 ALA 44 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2ofgX2 THR 45 H 0.01 -0.05 -0.89 -0.55 8.28 6.81 2ofgX2 THR 45 HA 0.01 0.13 0.48 -0.75 4.39 4.25 2ofgX2 THR 45 HB 0.01 0.04 0.03 -0.04 4.32 4.35 2ofgX2 THR 45 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 2ofgX2 GLY 46 H 0.01 0.07 0.09 -0.55 8.43 8.06 2ofgX2 GLY 46 HA2 0.02 -0.03 0.43 -0.51 4.01 3.92 2ofgX2 GLY 46 HA3 0.02 0.12 0.66 -0.51 4.01 4.30 2ofgX2 ARG 47 H 0.01 0.43 -0.03 -0.55 8.46 8.32 2ofgX2 ARG 47 HA 0.02 0.21 0.89 -0.75 4.34 4.70 2ofgX2 ARG 47 HB2 0.01 0.13 -0.35 -0.04 1.90 1.65 2ofgX2 ARG 47 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 2ofgX2 ARG 47 HG2 0.01 0.05 -0.24 -0.04 1.67 1.45 2ofgX2 ARG 47 HG3 0.01 -0.03 -0.25 -0.04 1.67 1.36 2ofgX2 ARG 47 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.07 2ofgX2 ARG 47 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 2ofgX2 LEU 48 H 0.02 0.56 0.27 -0.55 8.37 8.67 2ofgX2 LEU 48 HA 0.01 -0.13 0.81 -0.75 4.35 4.29 2ofgX2 LEU 48 HB2 0.01 0.09 0.07 -0.04 1.64 1.77 2ofgX2 LEU 48 HB3 0.01 -0.10 0.04 -0.04 1.64 1.55 2ofgX2 LEU 48 HG 0.02 0.12 -0.03 -0.04 1.64 1.70 2ofgX2 LEU 48 HD13 0.03 -0.04 -0.27 -0.04 0.93 0.61 2ofgX2 LEU 48 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 2ofgX2 THR 49 H 0.01 0.59 0.45 -0.55 8.28 8.77 2ofgX2 THR 49 HA 0.01 0.26 0.98 -0.75 4.39 4.88 2ofgX2 THR 49 HB -0.00 0.01 0.04 -0.04 4.32 4.32 2ofgX2 THR 49 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 2ofgX2 VAL 50 H -0.01 0.75 0.38 -0.55 8.24 8.81 2ofgX2 VAL 50 HA 0.02 0.00 0.79 -0.75 4.13 4.19 2ofgX2 VAL 50 HB 0.07 0.00 -0.16 -0.04 2.12 2.00 2ofgX2 VAL 50 HG13 0.16 -0.00 -0.17 -0.04 0.97 0.91 2ofgX2 VAL 50 HG23 0.18 0.03 -0.10 -0.04 0.95 1.02 2ofgX2 THR 51 H 0.02 0.58 0.14 -0.55 8.28 8.48 2ofgX2 THR 51 HA -0.12 0.45 1.08 -0.75 4.39 5.04 2ofgX2 THR 51 HB -0.01 -0.09 0.13 -0.04 4.32 4.31 2ofgX2 THR 51 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.05 2ofgX2 TYR 52 H -0.25 0.58 0.21 -0.55 8.29 8.28 2ofgX2 TYR 52 HA -0.00 -0.07 1.03 -0.75 4.56 4.77 2ofgX2 TYR 52 HB2 -0.00 0.36 0.18 -0.04 3.06 3.56 2ofgX2 TYR 52 HB3 -0.00 -0.03 -0.12 -0.04 2.98 2.78 2ofgX2 TYR 52 HD2 -0.00 0.00 -0.34 -0.04 7.15 6.77 2ofgX2 TYR 52 HE2 -0.00 -0.00 -0.12 -0.04 6.85 6.69 2ofgX2 ASP 53 H 0.15 0.12 -0.23 -0.55 8.40 7.90 2ofgX2 ASP 53 HA 0.09 0.25 0.48 -0.75 4.63 4.69 2ofgX2 ASP 53 HB2 0.04 0.10 -0.03 -0.04 2.71 2.79 2ofgX2 ASP 53 HB3 0.05 0.00 -0.11 -0.04 2.70 2.60 2ofgX2 PRO 54 HA 0.05 0.11 0.55 -0.51 4.44 4.65 2ofgX2 PRO 54 HB2 0.04 0.03 0.12 -0.04 2.28 2.43 2ofgX2 PRO 54 HB3 0.09 0.01 0.10 -0.04 2.02 2.18 2ofgX2 PRO 54 HG2 0.03 0.02 -0.02 -0.04 2.03 2.03 2ofgX2 PRO 54 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 2ofgX2 PRO 54 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 2ofgX2 PRO 54 HD3 0.09 0.20 0.33 -0.04 3.65 4.23 2ofgX2 LYS 55 H 0.03 0.05 -0.57 -0.55 8.42 7.38 2ofgX2 LYS 55 HA 0.01 0.15 0.22 -0.75 4.32 3.94 2ofgX2 LYS 55 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 2ofgX2 LYS 55 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 2ofgX2 LYS 55 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 2ofgX2 LYS 55 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2ofgX2 LYS 55 HD2 0.01 0.03 0.13 -0.04 1.69 1.82 2ofgX2 LYS 55 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2ofgX2 LYS 55 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 2ofgX2 LYS 55 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 2ofgX2 GLN 56 H -0.00 0.05 -0.46 -0.55 8.47 7.51 2ofgX2 GLN 56 HA -0.01 0.11 0.39 -0.75 4.36 4.10 2ofgX2 GLN 56 HB2 -0.00 -0.01 -0.35 -0.04 2.15 1.75 2ofgX2 GLN 56 HB3 -0.01 -0.04 -0.12 -0.04 2.02 1.81 2ofgX2 GLN 56 HG2 -0.00 0.04 0.18 -0.04 2.40 2.58 2ofgX2 GLN 56 HG3 -0.00 0.00 0.05 -0.04 2.39 2.40 2ofgX2 GLN 56 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2ofgX2 GLN 56 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 2ofgX2 VAL 57 H -0.03 0.28 0.23 -0.55 8.24 8.18 2ofgX2 VAL 57 HA -0.05 0.04 0.50 -0.75 4.13 3.87 2ofgX2 VAL 57 HB -0.03 0.19 -0.20 -0.04 2.12 2.04 2ofgX2 VAL 57 HG13 -0.04 0.02 -0.22 -0.04 0.97 0.70 2ofgX2 VAL 57 HG23 -0.05 -0.04 0.07 -0.04 0.95 0.89 2ofgX2 SER 58 H -0.12 -0.05 0.07 -0.55 8.46 7.81 2ofgX2 SER 58 HA -0.39 0.44 0.71 -0.75 4.49 4.49 2ofgX2 SER 58 HB2 -0.18 0.29 -0.19 -0.04 3.95 3.83 2ofgX2 SER 58 HB3 -0.17 -0.08 -0.02 -0.04 3.93 3.62 2ofgX2 GLU 59 H -0.27 0.25 0.11 -0.55 8.60 8.14 2ofgX2 GLU 59 HA -0.17 0.10 0.29 -0.75 4.29 3.76 2ofgX2 GLU 59 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.07 2ofgX2 GLU 59 HB3 -0.04 0.07 0.05 -0.04 1.99 2.03 2ofgX2 GLU 59 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 2ofgX2 GLU 59 HG3 -0.11 -0.05 0.08 -0.04 2.34 2.21 2ofgX2 ILE 60 H -0.10 0.04 -0.25 -0.55 8.25 7.38 2ofgX2 ILE 60 HA -0.04 0.08 0.49 -0.75 4.18 3.95 2ofgX2 ILE 60 HB -0.06 -0.05 0.08 -0.04 1.89 1.83 2ofgX2 ILE 60 HG12 -0.05 -0.10 0.07 -0.04 1.49 1.37 2ofgX2 ILE 60 HG13 -0.03 0.10 0.04 -0.04 1.21 1.28 2ofgX2 ILE 60 HG23 -0.03 0.03 -0.04 -0.04 0.93 0.85 2ofgX2 ILE 60 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.82 2ofgX2 THR 61 H -0.10 0.20 -0.18 -0.55 8.28 7.65 2ofgX2 THR 61 HA -0.04 0.04 0.28 -0.75 4.39 3.91 2ofgX2 THR 61 HB -0.10 0.10 -0.01 -0.04 4.32 4.26 2ofgX2 THR 61 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 2ofgX2 ILE 62 H -0.07 0.24 -0.47 -0.55 8.25 7.39 2ofgX2 ILE 62 HA -0.02 0.12 0.66 -0.75 4.18 4.18 2ofgX2 ILE 62 HB -0.01 0.05 -0.04 -0.04 1.89 1.85 2ofgX2 ILE 62 HG12 -0.02 -0.00 -0.16 -0.04 1.49 1.27 2ofgX2 ILE 62 HG13 -0.09 0.08 -0.04 -0.04 1.21 1.12 2ofgX2 ILE 62 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.81 2ofgX2 ILE 62 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.76 2ofgX2 GLN 63 H -0.03 0.37 -0.01 -0.55 8.47 8.25 2ofgX2 GLN 63 HA -0.00 0.01 0.43 -0.75 4.36 4.05 2ofgX2 GLN 63 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 2ofgX2 GLN 63 HB3 -0.02 0.05 0.19 -0.04 2.02 2.20 2ofgX2 GLN 63 HG2 -0.00 0.01 -0.17 -0.04 2.40 2.20 2ofgX2 GLN 63 HG3 0.00 -0.02 0.03 -0.04 2.39 2.37 2ofgX2 GLN 63 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2ofgX2 GLN 63 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.63 2ofgX2 GLU 64 H -0.02 0.76 -0.02 -0.55 8.60 8.78 2ofgX2 GLU 64 HA -0.01 0.00 0.35 -0.75 4.29 3.88 2ofgX2 GLU 64 HB2 -0.02 0.08 -0.01 -0.04 2.09 2.09 2ofgX2 GLU 64 HB3 -0.02 0.04 -0.09 -0.04 1.99 1.89 2ofgX2 GLU 64 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.17 2ofgX2 GLU 64 HG3 -0.03 -0.04 -0.14 -0.04 2.34 2.09 2ofgX2 ARG 65 H -0.02 0.24 -0.40 -0.55 8.46 7.72 2ofgX2 ARG 65 HA -0.03 0.07 0.12 -0.75 4.34 3.74 2ofgX2 ARG 65 HB2 -0.03 0.02 0.07 -0.04 1.90 1.92 2ofgX2 ARG 65 HB3 -0.03 0.01 0.08 -0.04 1.80 1.82 2ofgX2 ARG 65 HG2 -0.05 -0.03 0.09 -0.04 1.67 1.65 2ofgX2 ARG 65 HG3 -0.07 -0.02 -0.20 -0.04 1.67 1.34 2ofgX2 ARG 65 HD2 -0.03 -0.10 -0.01 -0.04 3.22 3.04 2ofgX2 ARG 65 HD3 -0.05 0.21 0.09 -0.04 3.22 3.43 2ofgX2 ILE 66 H -0.02 0.47 -0.17 -0.55 8.25 7.98 2ofgX2 ILE 66 HA -0.04 0.03 0.30 -0.75 4.18 3.71 2ofgX2 ILE 66 HB 0.01 0.03 0.02 -0.04 1.89 1.91 2ofgX2 ILE 66 HG12 -0.05 -0.03 -0.11 -0.04 1.49 1.27 2ofgX2 ILE 66 HG13 -0.02 0.11 -0.01 -0.04 1.21 1.24 2ofgX2 ILE 66 HG23 0.07 0.03 -0.42 -0.04 0.93 0.56 2ofgX2 ILE 66 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 2ofgX2 ALA 67 H 0.01 0.70 -0.07 -0.55 8.40 8.49 2ofgX2 ALA 67 HA 0.04 0.09 0.50 -0.75 4.34 4.23 2ofgX2 ALA 67 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 2ofgX2 ALA 68 H 0.01 0.60 -0.08 -0.55 8.40 8.38 2ofgX2 ALA 68 HA 0.02 0.00 0.45 -0.75 4.34 4.06 2ofgX2 ALA 68 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.47 2ofgX2 LEU 69 H 0.06 0.11 -1.02 -0.55 8.37 6.97 2ofgX2 LEU 69 HA 0.06 0.08 0.54 -0.75 4.35 4.27 2ofgX2 LEU 69 HB2 -0.02 0.10 0.04 -0.04 1.64 1.72 2ofgX2 LEU 69 HB3 -0.04 -0.10 0.04 -0.04 1.64 1.51 2ofgX2 LEU 69 HG -0.05 0.18 -0.33 -0.04 1.64 1.40 2ofgX2 LEU 69 HD13 -0.26 -0.02 -0.15 -0.04 0.93 0.46 2ofgX2 LEU 69 HD23 -0.04 -0.01 0.07 -0.04 0.89 0.87 2ofgX2 GLY 70 H 0.11 0.34 0.21 -0.55 8.43 8.55 2ofgX2 GLY 70 HA2 0.06 0.01 0.41 -0.51 4.01 3.97 2ofgX2 GLY 70 HA3 0.07 0.07 0.77 -0.51 4.01 4.41 2ofgX2 TYR 71 H 0.26 0.35 0.15 -0.55 8.29 8.50 2ofgX2 TYR 71 HA 0.00 0.14 0.78 -0.75 4.56 4.72 2ofgX2 TYR 71 HB2 0.00 0.10 0.08 -0.04 3.06 3.19 2ofgX2 TYR 71 HB3 0.00 -0.01 0.14 -0.04 2.98 3.08 2ofgX2 TYR 71 HD2 0.00 -0.05 -0.35 -0.04 7.15 6.70 2ofgX2 TYR 71 HE2 0.00 0.04 -0.27 -0.04 6.85 6.58 2ofgX2 THR 72 H 0.13 0.32 0.29 -0.55 8.28 8.47 2ofgX2 THR 72 HA 0.05 0.17 0.79 -0.75 4.39 4.65 2ofgX2 THR 72 HB 0.03 -0.00 0.07 -0.04 4.32 4.37 2ofgX2 THR 72 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 2ofgX2 LEU 73 H 0.03 0.30 0.21 -0.55 8.37 8.36 2ofgX2 LEU 73 HA 0.03 0.18 0.70 -0.75 4.35 4.51 2ofgX2 LEU 73 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 2ofgX2 LEU 73 HB3 0.03 0.05 -0.25 -0.04 1.64 1.44 2ofgX2 LEU 73 HG 0.02 -0.02 -0.06 -0.04 1.64 1.55 2ofgX2 LEU 73 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 2ofgX2 LEU 73 HD23 0.02 0.01 -0.15 -0.04 0.89 0.72 2ofgX2 ALA 74 H 0.02 0.63 0.18 -0.55 8.40 8.68 2ofgX2 ALA 74 HA 0.02 0.07 0.32 -0.75 4.34 3.99 2ofgX2 ALA 74 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2ofgX2 GLU 75 H 0.02 0.25 0.06 -0.55 8.60 8.38 2ofgX2 GLU 75 HA 0.03 0.20 0.81 -0.75 4.29 4.58 2ofgX2 GLU 75 HB2 0.04 -0.03 -0.05 -0.04 2.09 2.00 2ofgX2 GLU 75 HB3 0.02 -0.03 0.12 -0.04 1.99 2.07 2ofgX2 GLU 75 HG2 0.06 -0.08 -0.06 -0.04 2.34 2.22 2ofgX2 GLU 75 HG3 0.06 0.09 -0.23 -0.04 2.34 2.22 2ofgX2 PRO 76 HA 0.02 0.13 0.35 -0.51 4.44 4.43 2ofgX2 PRO 76 HB2 0.02 0.04 0.09 -0.04 2.28 2.38 2ofgX2 PRO 76 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 2ofgX2 PRO 76 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 2ofgX2 PRO 76 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 2ofgX2 PRO 76 HD2 0.03 0.17 0.27 -0.04 3.68 4.11 2ofgX2 PRO 76 HD3 0.02 0.15 0.08 -0.04 3.65 3.86