============================================================================= 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 6.449 -5.194 0.756 -99.200 -91.000 TYR 66 0.840 -7.765 5.132 -7.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX9 PRO 6 HA 0.02 -0.05 0.20 -0.51 4.44 4.10 2ofgX9 PRO 6 HB2 0.02 -0.03 -0.06 -0.04 2.28 2.17 2ofgX9 PRO 6 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 2ofgX9 PRO 6 HG2 0.01 -0.12 0.06 -0.04 2.03 1.94 2ofgX9 PRO 6 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2ofgX9 PRO 6 HD2 0.01 0.03 0.06 -0.04 3.68 3.74 2ofgX9 PRO 6 HD3 0.01 -0.01 0.04 -0.04 3.65 3.65 2ofgX9 LEU 7 H 0.02 0.10 0.06 -0.55 8.37 8.01 2ofgX9 LEU 7 HA 0.07 0.20 0.81 -0.75 4.35 4.68 2ofgX9 LEU 7 HB2 0.02 -0.04 -0.13 -0.04 1.64 1.46 2ofgX9 LEU 7 HB3 0.05 0.04 -0.23 -0.04 1.64 1.46 2ofgX9 LEU 7 HG 0.05 -0.01 -0.40 -0.04 1.64 1.25 2ofgX9 LEU 7 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 2ofgX9 LEU 7 HD23 0.04 -0.00 -0.33 -0.04 0.89 0.55 2ofgX9 LYS 8 H 0.14 0.57 0.30 -0.55 8.42 8.88 2ofgX9 LYS 8 HA 0.03 0.14 0.70 -0.75 4.32 4.44 2ofgX9 LYS 8 HB2 0.16 -0.03 0.08 -0.04 1.87 2.04 2ofgX9 LYS 8 HB3 0.07 0.05 0.06 -0.04 1.79 1.93 2ofgX9 LYS 8 HG2 0.04 0.16 0.04 -0.04 1.46 1.65 2ofgX9 LYS 8 HG3 0.06 -0.01 -0.25 -0.04 1.46 1.21 2ofgX9 LYS 8 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2ofgX9 LYS 8 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 2ofgX9 LYS 8 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 2ofgX9 LYS 8 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2ofgX9 THR 9 H -0.01 0.22 0.18 -0.55 8.28 8.11 2ofgX9 THR 9 HA -0.20 0.36 1.13 -0.75 4.39 4.92 2ofgX9 THR 9 HB -0.06 -0.04 -0.07 -0.04 4.32 4.11 2ofgX9 THR 9 HG23 -0.03 0.00 -0.05 -0.04 1.22 1.10 2ofgX9 GLN 10 H -0.19 0.59 0.36 -0.55 8.47 8.67 2ofgX9 GLN 10 HA -0.03 0.09 0.72 -0.75 4.36 4.39 2ofgX9 GLN 10 HB2 -0.08 -0.03 -0.04 -0.04 2.15 1.96 2ofgX9 GLN 10 HB3 0.01 0.03 -0.15 -0.04 2.02 1.87 2ofgX9 GLN 10 HG2 0.04 0.12 0.01 -0.04 2.40 2.53 2ofgX9 GLN 10 HG3 0.02 0.18 -0.01 -0.04 2.39 2.54 2ofgX9 GLN 10 HE21 0.11 0.48 -0.08 -0.04 6.97 7.45 2ofgX9 GLN 10 HE22 0.19 -0.12 -0.08 -0.04 7.69 7.63 2ofgX9 GLN 11 H -0.02 0.20 0.19 -0.55 8.47 8.30 2ofgX9 GLN 11 HA -0.03 0.32 1.23 -0.75 4.36 5.13 2ofgX9 GLN 11 HB2 -0.01 0.05 -0.09 -0.04 2.15 2.05 2ofgX9 GLN 11 HB3 -0.02 -0.07 0.04 -0.04 2.02 1.93 2ofgX9 GLN 11 HG2 -0.01 -0.04 0.11 -0.04 2.40 2.42 2ofgX9 GLN 11 HG3 -0.00 0.05 -0.10 -0.04 2.39 2.30 2ofgX9 GLN 11 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 2ofgX9 GLN 11 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 2ofgX9 MET 12 H -0.00 0.69 0.34 -0.55 8.47 8.95 2ofgX9 MET 12 HA 0.02 0.19 0.93 -0.75 4.52 4.91 2ofgX9 MET 12 HB2 0.04 0.01 -0.12 -0.04 2.15 2.04 2ofgX9 MET 12 HB3 0.05 -0.08 0.03 -0.04 2.03 1.99 2ofgX9 MET 12 HG2 0.02 0.12 0.09 -0.04 2.63 2.81 2ofgX9 MET 12 HG3 0.02 -0.05 -0.21 -0.04 2.56 2.28 2ofgX9 MET 12 HE3 0.12 -0.01 -0.05 -0.04 2.10 2.12 2ofgX9 GLN 13 H 0.02 0.65 0.37 -0.55 8.47 8.97 2ofgX9 GLN 13 HA 0.00 0.25 1.02 -0.75 4.36 4.88 2ofgX9 GLN 13 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2ofgX9 GLN 13 HB3 0.01 -0.07 0.11 -0.04 2.02 2.03 2ofgX9 GLN 13 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 2ofgX9 GLN 13 HG3 -0.00 0.17 0.21 -0.04 2.39 2.74 2ofgX9 GLN 13 HE21 -0.01 0.13 0.07 -0.04 6.97 7.12 2ofgX9 GLN 13 HE22 -0.00 -0.06 0.01 -0.04 7.69 7.60 2ofgX9 VAL 14 H 0.00 0.87 0.35 -0.55 8.24 8.92 2ofgX9 VAL 14 HA 0.02 0.23 0.85 -0.75 4.13 4.48 2ofgX9 VAL 14 HB 0.00 -0.12 -0.17 -0.04 2.12 1.79 2ofgX9 VAL 14 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 2ofgX9 VAL 14 HG23 0.02 -0.00 -0.44 -0.04 0.95 0.49 2ofgX9 GLY 15 H 0.00 0.63 0.22 -0.55 8.43 8.74 2ofgX9 GLY 15 HA2 -0.08 0.12 0.83 -0.51 4.01 4.37 2ofgX9 GLY 15 HA3 -0.05 0.05 0.32 -0.51 4.01 3.81 2ofgX9 GLY 16 H -0.20 0.22 0.06 -0.55 8.43 7.96 2ofgX9 GLY 16 HA2 -0.54 0.07 0.25 -0.51 4.01 3.29 2ofgX9 GLY 16 HA3 -1.41 0.20 0.69 -0.51 4.01 2.98 2ofgX9 MET 17 H -0.18 0.07 -0.15 -0.55 8.47 7.66 2ofgX9 MET 17 HA 0.10 0.00 0.33 -0.75 4.52 4.19 2ofgX9 MET 17 HB2 -0.02 0.00 0.04 -0.04 2.15 2.13 2ofgX9 MET 17 HB3 0.02 -0.04 -0.10 -0.04 2.03 1.87 2ofgX9 MET 17 HG2 0.11 0.05 -0.12 -0.04 2.63 2.63 2ofgX9 MET 17 HG3 0.04 -0.02 -0.13 -0.04 2.56 2.42 2ofgX9 MET 17 HE3 0.24 0.06 -0.15 -0.04 2.10 2.21 2ofgX9 ASP 18 H 0.08 0.23 0.27 -0.55 8.40 8.44 2ofgX9 ASP 18 HA -0.02 0.13 0.16 -0.75 4.63 4.14 2ofgX9 ASP 18 HB2 0.05 -0.16 0.07 -0.04 2.71 2.63 2ofgX9 ASP 18 HB3 0.03 0.03 0.03 -0.04 2.70 2.75 2ofgX9 CYS 19 H 0.03 0.11 0.04 -0.55 8.50 8.14 2ofgX9 CYS 19 HA 0.01 0.15 0.42 -0.75 4.58 4.40 2ofgX9 CYS 19 HB2 0.01 0.30 -0.25 -0.04 2.97 2.99 2ofgX9 CYS 19 HB3 0.01 -0.06 -0.03 -0.04 2.97 2.85 2ofgX9 THR 20 H 0.01 0.25 0.14 -0.55 8.28 8.14 2ofgX9 THR 20 HA 0.01 0.06 0.45 -0.75 4.39 4.16 2ofgX9 THR 20 HB 0.01 0.08 0.07 -0.04 4.32 4.44 2ofgX9 THR 20 HG23 0.01 0.03 0.11 -0.04 1.22 1.32 2ofgX9 SER 21 H 0.02 0.14 -0.05 -0.55 8.46 8.02 2ofgX9 SER 21 HA 0.01 0.10 0.22 -0.75 4.49 4.08 2ofgX9 SER 21 HB2 0.02 0.00 -0.05 -0.04 3.95 3.89 2ofgX9 SER 21 HB3 0.02 0.10 0.13 -0.04 3.93 4.13 2ofgX9 CYS 22 H 0.03 0.34 -0.51 -0.55 8.50 7.81 2ofgX9 CYS 22 HA 0.04 0.22 0.74 -0.75 4.58 4.82 2ofgX9 CYS 22 HB2 0.07 -0.14 0.02 -0.04 2.97 2.89 2ofgX9 CYS 22 HB3 0.13 0.07 -0.00 -0.04 2.97 3.12 2ofgX9 LYS 23 H 0.04 0.61 0.20 -0.55 8.42 8.71 2ofgX9 LYS 23 HA 0.04 0.07 0.55 -0.75 4.32 4.23 2ofgX9 LYS 23 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 2ofgX9 LYS 23 HB3 0.02 0.03 0.04 -0.04 1.79 1.84 2ofgX9 LYS 23 HG2 0.01 -0.05 -0.20 -0.04 1.46 1.17 2ofgX9 LYS 23 HG3 0.01 0.02 0.22 -0.04 1.46 1.67 2ofgX9 LYS 23 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 2ofgX9 LYS 23 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2ofgX9 LYS 23 HE2 0.01 0.00 -0.11 -0.04 2.99 2.85 2ofgX9 LYS 23 HE3 0.01 -0.08 -0.09 -0.04 2.99 2.79 2ofgX9 LEU 24 H 0.02 0.55 0.11 -0.55 8.37 8.49 2ofgX9 LEU 24 HA 0.01 0.01 0.45 -0.75 4.35 4.06 2ofgX9 LEU 24 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 2ofgX9 LEU 24 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 2ofgX9 LEU 24 HG 0.01 -0.13 -0.14 -0.04 1.64 1.34 2ofgX9 LEU 24 HD13 0.01 0.04 -0.31 -0.04 0.93 0.63 2ofgX9 LEU 24 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.65 2ofgX9 LYS 25 H 0.02 0.02 -0.62 -0.55 8.42 7.28 2ofgX9 LYS 25 HA 0.01 0.07 0.18 -0.75 4.32 3.82 2ofgX9 LYS 25 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.79 2ofgX9 LYS 25 HB3 0.01 0.09 0.07 -0.04 1.79 1.92 2ofgX9 LYS 25 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 2ofgX9 LYS 25 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 2ofgX9 LYS 25 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2ofgX9 LYS 25 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 2ofgX9 LYS 25 HE2 -0.01 -0.01 0.06 -0.04 2.99 2.99 2ofgX9 LYS 25 HE3 -0.04 0.03 0.05 -0.04 2.99 2.99 2ofgX9 ILE 26 H 0.02 0.27 -0.32 -0.55 8.25 7.67 2ofgX9 ILE 26 HA 0.02 0.17 0.67 -0.75 4.18 4.28 2ofgX9 ILE 26 HB 0.03 -0.03 0.13 -0.04 1.89 1.97 2ofgX9 ILE 26 HG12 0.04 0.18 -0.13 -0.04 1.49 1.54 2ofgX9 ILE 26 HG13 0.05 0.10 -0.01 -0.04 1.21 1.31 2ofgX9 ILE 26 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 2ofgX9 ILE 26 HD13 0.06 -0.04 -0.10 -0.04 0.88 0.77 2ofgX9 GLU 27 H 0.02 0.36 -0.03 -0.55 8.60 8.40 2ofgX9 GLU 27 HA 0.01 -0.02 0.16 -0.75 4.29 3.69 2ofgX9 GLU 27 HB2 0.01 0.04 0.24 -0.04 2.09 2.34 2ofgX9 GLU 27 HB3 0.01 0.02 0.05 -0.04 1.99 2.02 2ofgX9 GLU 27 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 2ofgX9 GLU 27 HG3 0.01 0.06 0.12 -0.04 2.34 2.49 2ofgX9 GLY 28 H 0.01 0.54 0.11 -0.55 8.43 8.54 2ofgX9 GLY 28 HA2 0.01 -0.01 0.23 -0.51 4.01 3.72 2ofgX9 GLY 28 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 2ofgX9 SER 29 H 0.01 0.31 -0.89 -0.55 8.46 7.35 2ofgX9 SER 29 HA 0.00 0.11 0.83 -0.75 4.49 4.67 2ofgX9 SER 29 HB2 0.01 0.19 0.12 -0.04 3.95 4.22 2ofgX9 SER 29 HB3 0.00 -0.08 0.02 -0.04 3.93 3.83 2ofgX9 LEU 30 H 0.01 0.44 0.12 -0.55 8.37 8.39 2ofgX9 LEU 30 HA 0.02 0.05 0.32 -0.75 4.35 3.98 2ofgX9 LEU 30 HB2 0.03 -0.03 -0.06 -0.04 1.64 1.54 2ofgX9 LEU 30 HB3 0.02 0.07 0.02 -0.04 1.64 1.71 2ofgX9 LEU 30 HG 0.01 0.11 0.07 -0.04 1.64 1.79 2ofgX9 LEU 30 HD13 0.02 -0.01 -0.34 -0.04 0.93 0.56 2ofgX9 LEU 30 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 2ofgX9 GLU 31 H 0.01 0.30 -0.14 -0.55 8.60 8.22 2ofgX9 GLU 31 HA 0.01 0.05 0.30 -0.75 4.29 3.90 2ofgX9 GLU 31 HB2 0.01 0.06 -0.12 -0.04 2.09 2.00 2ofgX9 GLU 31 HB3 0.01 0.01 -0.03 -0.04 1.99 1.93 2ofgX9 GLU 31 HG2 0.01 0.16 -0.10 -0.04 2.34 2.36 2ofgX9 GLU 31 HG3 0.00 -0.03 -0.10 -0.04 2.34 2.18 2ofgX9 ARG 32 H 0.01 0.20 -0.56 -0.55 8.46 7.55 2ofgX9 ARG 32 HA 0.00 0.05 0.65 -0.75 4.34 4.29 2ofgX9 ARG 32 HB2 0.00 0.07 0.11 -0.04 1.90 2.04 2ofgX9 ARG 32 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 2ofgX9 ARG 32 HG2 0.00 -0.02 0.10 -0.04 1.67 1.71 2ofgX9 ARG 32 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 2ofgX9 ARG 32 HD2 0.00 0.05 0.05 -0.04 3.22 3.28 2ofgX9 ARG 32 HD3 0.00 -0.02 0.03 -0.04 3.22 3.18 2ofgX9 LEU 33 H 0.01 0.17 -0.45 -0.55 8.37 7.56 2ofgX9 LEU 33 HA 0.01 0.02 0.51 -0.75 4.35 4.14 2ofgX9 LEU 33 HB2 0.02 0.10 0.19 -0.04 1.64 1.91 2ofgX9 LEU 33 HB3 0.01 -0.19 0.21 -0.04 1.64 1.63 2ofgX9 LEU 33 HG 0.01 0.18 -0.13 -0.04 1.64 1.65 2ofgX9 LEU 33 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 2ofgX9 LEU 33 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.77 2ofgX9 LYS 34 H 0.01 0.07 0.16 -0.55 8.42 8.12 2ofgX9 LYS 34 HA 0.01 0.20 0.74 -0.75 4.32 4.51 2ofgX9 LYS 34 HB2 0.01 -0.03 0.04 -0.04 1.87 1.84 2ofgX9 LYS 34 HB3 0.01 -0.09 0.10 -0.04 1.79 1.76 2ofgX9 LYS 34 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.37 2ofgX9 LYS 34 HG3 0.01 0.11 0.00 -0.04 1.46 1.54 2ofgX9 LYS 34 HD2 0.01 -0.14 -0.32 -0.04 1.69 1.19 2ofgX9 LYS 34 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 2ofgX9 LYS 34 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2ofgX9 LYS 34 HE3 0.00 -0.09 -0.04 -0.04 2.99 2.82 2ofgX9 GLY 35 H 0.02 0.16 0.17 -0.55 8.43 8.23 2ofgX9 GLY 35 HA2 0.02 -0.05 0.38 -0.51 4.01 3.85 2ofgX9 GLY 35 HA3 0.02 0.06 0.48 -0.51 4.01 4.06 2ofgX9 VAL 36 H 0.04 0.22 -0.25 -0.55 8.24 7.70 2ofgX9 VAL 36 HA 0.09 -0.05 0.75 -0.75 4.13 4.16 2ofgX9 VAL 36 HB 0.09 0.12 -0.21 -0.04 2.12 2.08 2ofgX9 VAL 36 HG13 0.04 -0.01 -0.35 -0.04 0.97 0.61 2ofgX9 VAL 36 HG23 0.06 -0.03 -0.01 -0.04 0.95 0.92 2ofgX9 ALA 37 H 0.03 0.35 0.33 -0.55 8.40 8.56 2ofgX9 ALA 37 HA 0.01 0.16 0.53 -0.75 4.34 4.30 2ofgX9 ALA 37 HB3 0.01 0.01 -0.04 -0.04 1.41 1.34 2ofgX9 GLU 38 H -0.01 0.34 0.36 -0.55 8.60 8.74 2ofgX9 GLU 38 HA -0.01 0.19 0.62 -0.75 4.29 4.33 2ofgX9 GLU 38 HB2 -0.05 -0.12 -0.06 -0.04 2.09 1.82 2ofgX9 GLU 38 HB3 -0.03 0.03 0.03 -0.04 1.99 1.98 2ofgX9 GLU 38 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.34 2ofgX9 GLU 38 HG3 -0.01 -0.03 -0.51 -0.04 2.34 1.74 2ofgX9 ALA 39 H -0.02 0.35 0.21 -0.55 8.40 8.39 2ofgX9 ALA 39 HA -0.05 0.08 0.57 -0.75 4.34 4.18 2ofgX9 ALA 39 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.35 2ofgX9 SER 40 H -0.03 0.66 0.30 -0.55 8.46 8.85 2ofgX9 SER 40 HA -0.01 -0.01 0.30 -0.75 4.49 4.02 2ofgX9 SER 40 HB2 -0.02 -0.04 0.00 -0.04 3.95 3.85 2ofgX9 SER 40 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.84 2ofgX9 VAL 41 H 0.00 0.15 0.13 -0.55 8.24 7.97 2ofgX9 VAL 41 HA 0.00 0.15 0.75 -0.75 4.13 4.27 2ofgX9 VAL 41 HB 0.01 -0.05 0.15 -0.04 2.12 2.20 2ofgX9 VAL 41 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 2ofgX9 VAL 41 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 2ofgX9 THR 42 H -0.00 0.78 0.35 -0.55 8.28 8.86 2ofgX9 THR 42 HA -0.00 0.07 0.75 -0.75 4.39 4.46 2ofgX9 THR 42 HB -0.00 0.00 0.25 -0.04 4.32 4.52 2ofgX9 THR 42 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.02 2ofgX9 VAL 43 H -0.00 0.28 0.09 -0.55 8.24 8.07 2ofgX9 VAL 43 HA -0.01 0.12 0.48 -0.75 4.13 3.97 2ofgX9 VAL 43 HB -0.00 -0.01 0.10 -0.04 2.12 2.17 2ofgX9 VAL 43 HG13 -0.01 0.05 -0.07 -0.04 0.97 0.90 2ofgX9 VAL 43 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 2ofgX9 ALA 44 H -0.00 0.06 -0.13 -0.55 8.40 7.79 2ofgX9 ALA 44 HA -0.01 0.13 0.29 -0.75 4.34 4.00 2ofgX9 ALA 44 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 2ofgX9 THR 45 H -0.01 0.19 -0.77 -0.55 8.28 7.15 2ofgX9 THR 45 HA -0.01 0.04 0.17 -0.75 4.39 3.83 2ofgX9 THR 45 HB -0.01 0.01 -0.02 -0.04 4.32 4.26 2ofgX9 THR 45 HG23 -0.01 0.01 0.11 -0.04 1.22 1.30 2ofgX9 GLY 46 H -0.01 0.13 0.08 -0.55 8.43 8.08 2ofgX9 GLY 46 HA2 -0.01 -0.07 0.39 -0.51 4.01 3.81 2ofgX9 GLY 46 HA3 -0.02 0.25 0.70 -0.51 4.01 4.43 2ofgX9 ARG 47 H -0.00 0.45 0.21 -0.55 8.46 8.56 2ofgX9 ARG 47 HA 0.00 0.28 0.89 -0.75 4.34 4.75 2ofgX9 ARG 47 HB2 -0.01 -0.11 -0.01 -0.04 1.90 1.73 2ofgX9 ARG 47 HB3 -0.00 0.10 -0.01 -0.04 1.80 1.85 2ofgX9 ARG 47 HG2 -0.00 0.22 -0.42 -0.04 1.67 1.42 2ofgX9 ARG 47 HG3 -0.01 -0.13 -0.37 -0.04 1.67 1.13 2ofgX9 ARG 47 HD2 -0.00 0.04 -0.10 -0.04 3.22 3.11 2ofgX9 ARG 47 HD3 -0.00 0.02 -0.10 -0.04 3.22 3.09 2ofgX9 LEU 48 H 0.00 0.68 0.17 -0.55 8.37 8.68 2ofgX9 LEU 48 HA -0.00 0.20 0.99 -0.75 4.35 4.78 2ofgX9 LEU 48 HB2 0.02 0.02 -0.07 -0.04 1.64 1.57 2ofgX9 LEU 48 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 2ofgX9 LEU 48 HG 0.01 -0.08 -0.14 -0.04 1.64 1.40 2ofgX9 LEU 48 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 2ofgX9 LEU 48 HD23 0.00 0.03 -0.21 -0.04 0.89 0.68 2ofgX9 THR 49 H -0.02 0.61 0.33 -0.55 8.28 8.65 2ofgX9 THR 49 HA -0.06 0.27 1.00 -0.75 4.39 4.85 2ofgX9 THR 49 HB -0.03 -0.00 0.03 -0.04 4.32 4.28 2ofgX9 THR 49 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 2ofgX9 VAL 50 H -0.15 0.85 0.36 -0.55 8.24 8.74 2ofgX9 VAL 50 HA -0.13 0.06 0.88 -0.75 4.13 4.19 2ofgX9 VAL 50 HB -0.27 0.04 -0.03 -0.04 2.12 1.82 2ofgX9 VAL 50 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.65 2ofgX9 VAL 50 HG23 -0.27 0.01 0.02 -0.04 0.95 0.67 2ofgX9 THR 51 H -0.15 0.60 0.14 -0.55 8.28 8.33 2ofgX9 THR 51 HA -0.26 0.34 1.03 -0.75 4.39 4.74 2ofgX9 THR 51 HB -0.06 -0.10 0.11 -0.04 4.32 4.23 2ofgX9 THR 51 HG23 -0.03 -0.00 -0.33 -0.04 1.22 0.82 2ofgX9 TYR 52 H -0.19 0.65 0.28 -0.55 8.29 8.49 2ofgX9 TYR 52 HA 0.00 0.06 1.02 -0.75 4.56 4.89 2ofgX9 TYR 52 HB2 0.00 0.10 0.10 -0.04 3.06 3.23 2ofgX9 TYR 52 HB3 0.00 0.05 -0.02 -0.04 2.98 2.97 2ofgX9 TYR 52 HD2 0.00 0.04 -0.05 -0.04 7.15 7.10 2ofgX9 TYR 52 HE2 0.00 0.00 -0.07 -0.04 6.85 6.75 2ofgX9 ASP 53 H 0.13 0.69 0.12 -0.55 8.40 8.80 2ofgX9 ASP 53 HA 0.06 0.23 0.73 -0.75 4.63 4.90 2ofgX9 ASP 53 HB2 0.04 0.05 -0.10 -0.04 2.71 2.66 2ofgX9 ASP 53 HB3 0.05 -0.08 -0.11 -0.04 2.70 2.51 2ofgX9 PRO 54 HA -0.06 -0.02 0.32 -0.51 4.44 4.18 2ofgX9 PRO 54 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 2ofgX9 PRO 54 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 2ofgX9 PRO 54 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 2ofgX9 PRO 54 HG3 0.01 0.09 0.08 -0.04 2.03 2.16 2ofgX9 PRO 54 HD2 0.03 0.20 0.29 -0.04 3.68 4.15 2ofgX9 PRO 54 HD3 0.04 0.19 0.29 -0.04 3.65 4.14 2ofgX9 LYS 55 H 0.00 0.10 -0.44 -0.55 8.42 7.53 2ofgX9 LYS 55 HA -0.01 0.11 0.21 -0.75 4.32 3.88 2ofgX9 LYS 55 HB2 0.00 -0.03 -0.00 -0.04 1.87 1.80 2ofgX9 LYS 55 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 2ofgX9 LYS 55 HG2 0.00 0.04 0.01 -0.04 1.46 1.46 2ofgX9 LYS 55 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.39 2ofgX9 LYS 55 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 2ofgX9 LYS 55 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 2ofgX9 LYS 55 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2ofgX9 LYS 55 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2ofgX9 GLN 56 H -0.01 0.05 -0.54 -0.55 8.47 7.42 2ofgX9 GLN 56 HA -0.01 0.15 0.62 -0.75 4.36 4.37 2ofgX9 GLN 56 HB2 -0.00 0.01 -0.41 -0.04 2.15 1.71 2ofgX9 GLN 56 HB3 -0.00 -0.05 -0.07 -0.04 2.02 1.86 2ofgX9 GLN 56 HG2 -0.01 0.04 0.13 -0.04 2.40 2.53 2ofgX9 GLN 56 HG3 -0.00 -0.00 -0.00 -0.04 2.39 2.34 2ofgX9 GLN 56 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 2ofgX9 GLN 56 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.54 2ofgX9 VAL 57 H -0.01 0.22 -0.05 -0.55 8.24 7.85 2ofgX9 VAL 57 HA -0.03 -0.03 0.46 -0.75 4.13 3.77 2ofgX9 VAL 57 HB -0.01 -0.07 -0.01 -0.04 2.12 1.99 2ofgX9 VAL 57 HG13 -0.01 0.03 0.02 -0.04 0.97 0.97 2ofgX9 VAL 57 HG23 0.00 0.04 -0.17 -0.04 0.95 0.78 2ofgX9 SER 58 H -0.09 0.08 0.06 -0.55 8.46 7.97 2ofgX9 SER 58 HA -0.07 0.48 0.70 -0.75 4.49 4.84 2ofgX9 SER 58 HB2 -0.40 0.04 -0.01 -0.04 3.95 3.54 2ofgX9 SER 58 HB3 -0.12 0.18 -0.13 -0.04 3.93 3.83 2ofgX9 GLU 59 H -0.45 0.20 0.12 -0.55 8.60 7.92 2ofgX9 GLU 59 HA -0.19 0.13 0.49 -0.75 4.29 3.97 2ofgX9 GLU 59 HB2 -0.14 0.01 0.05 -0.04 2.09 1.97 2ofgX9 GLU 59 HB3 -0.07 0.04 0.06 -0.04 1.99 1.98 2ofgX9 GLU 59 HG2 -0.13 0.07 0.01 -0.04 2.34 2.24 2ofgX9 GLU 59 HG3 -0.80 0.03 0.03 -0.04 2.34 1.55 2ofgX9 ILE 60 H -0.10 0.03 -0.19 -0.55 8.25 7.44 2ofgX9 ILE 60 HA -0.01 0.06 0.44 -0.75 4.18 3.91 2ofgX9 ILE 60 HB -0.02 0.09 -0.02 -0.04 1.89 1.90 2ofgX9 ILE 60 HG12 -0.04 -0.10 0.02 -0.04 1.49 1.33 2ofgX9 ILE 60 HG13 -0.03 0.17 0.04 -0.04 1.21 1.35 2ofgX9 ILE 60 HG23 -0.03 0.03 0.02 -0.04 0.93 0.91 2ofgX9 ILE 60 HD13 -0.07 0.00 0.07 -0.04 0.88 0.84 2ofgX9 THR 61 H -0.01 0.16 -0.50 -0.55 8.28 7.38 2ofgX9 THR 61 HA 0.01 0.03 0.30 -0.75 4.39 3.98 2ofgX9 THR 61 HB 0.05 0.21 -0.02 -0.04 4.32 4.52 2ofgX9 THR 61 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 2ofgX9 ILE 62 H 0.07 0.23 -0.45 -0.55 8.25 7.55 2ofgX9 ILE 62 HA 0.05 0.10 0.59 -0.75 4.18 4.17 2ofgX9 ILE 62 HB 0.11 0.10 0.07 -0.04 1.89 2.13 2ofgX9 ILE 62 HG12 0.24 0.12 0.03 -0.04 1.49 1.83 2ofgX9 ILE 62 HG13 0.23 -0.03 -0.03 -0.04 1.21 1.34 2ofgX9 ILE 62 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 2ofgX9 ILE 62 HD13 0.09 -0.00 -0.14 -0.04 0.88 0.78 2ofgX9 GLN 63 H 0.04 0.48 0.03 -0.55 8.47 8.46 2ofgX9 GLN 63 HA 0.03 -0.02 0.31 -0.75 4.36 3.93 2ofgX9 GLN 63 HB2 0.02 0.05 0.05 -0.04 2.15 2.23 2ofgX9 GLN 63 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 2ofgX9 GLN 63 HG2 0.01 0.02 -0.10 -0.04 2.40 2.28 2ofgX9 GLN 63 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 2ofgX9 GLN 63 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.83 2ofgX9 GLN 63 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2ofgX9 GLU 64 H 0.01 0.76 -0.09 -0.55 8.60 8.74 2ofgX9 GLU 64 HA -0.00 -0.01 0.34 -0.75 4.29 3.87 2ofgX9 GLU 64 HB2 0.01 0.12 0.02 -0.04 2.09 2.19 2ofgX9 GLU 64 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 2ofgX9 GLU 64 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.28 2ofgX9 GLU 64 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.20 2ofgX9 ARG 65 H 0.01 0.30 -0.35 -0.55 8.46 7.87 2ofgX9 ARG 65 HA -0.01 0.09 0.36 -0.75 4.34 4.02 2ofgX9 ARG 65 HB2 0.02 0.12 0.12 -0.04 1.90 2.11 2ofgX9 ARG 65 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 2ofgX9 ARG 65 HG2 0.00 -0.06 -0.09 -0.04 1.67 1.48 2ofgX9 ARG 65 HG3 0.01 -0.02 0.00 -0.04 1.67 1.62 2ofgX9 ARG 65 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2ofgX9 ARG 65 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2ofgX9 ILE 66 H 0.02 0.46 -0.11 -0.55 8.25 8.08 2ofgX9 ILE 66 HA 0.06 0.05 0.67 -0.75 4.18 4.20 2ofgX9 ILE 66 HB 0.05 0.03 -0.01 -0.04 1.89 1.92 2ofgX9 ILE 66 HG12 0.06 -0.06 -0.10 -0.04 1.49 1.35 2ofgX9 ILE 66 HG13 0.05 0.19 -0.11 -0.04 1.21 1.30 2ofgX9 ILE 66 HG23 0.11 0.01 -0.41 -0.04 0.93 0.60 2ofgX9 ILE 66 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.71 2ofgX9 ALA 67 H 0.02 0.71 0.03 -0.55 8.40 8.61 2ofgX9 ALA 67 HA 0.02 0.17 0.34 -0.75 4.34 4.10 2ofgX9 ALA 67 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2ofgX9 ALA 68 H -0.03 0.62 -0.10 -0.55 8.40 8.35 2ofgX9 ALA 68 HA -0.06 0.03 0.51 -0.75 4.34 4.07 2ofgX9 ALA 68 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.45 2ofgX9 LEU 69 H -0.17 0.32 -0.63 -0.55 8.37 7.35 2ofgX9 LEU 69 HA -0.29 0.12 0.21 -0.75 4.35 3.63 2ofgX9 LEU 69 HB2 -0.87 0.04 0.05 -0.04 1.64 0.83 2ofgX9 LEU 69 HB3 -1.13 -0.08 0.13 -0.04 1.64 0.52 2ofgX9 LEU 69 HG -0.17 0.15 -0.26 -0.04 1.64 1.32 2ofgX9 LEU 69 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.76 2ofgX9 LEU 69 HD23 -0.14 0.01 0.11 -0.04 0.89 0.84 2ofgX9 GLY 70 H -0.14 0.60 0.17 -0.55 8.43 8.51 2ofgX9 GLY 70 HA2 -0.01 0.03 0.40 -0.51 4.01 3.92 2ofgX9 GLY 70 HA3 -0.01 0.07 0.73 -0.51 4.01 4.29 2ofgX9 TYR 71 H -0.03 0.13 -0.03 -0.55 8.29 7.80 2ofgX9 TYR 71 HA 0.00 0.13 0.53 -0.75 4.56 4.48 2ofgX9 TYR 71 HB2 0.01 0.13 -0.02 -0.04 3.06 3.14 2ofgX9 TYR 71 HB3 0.01 0.07 0.05 -0.04 2.98 3.06 2ofgX9 TYR 71 HD2 0.00 0.00 -0.39 -0.04 7.15 6.73 2ofgX9 TYR 71 HE2 0.00 -0.10 -0.11 -0.04 6.85 6.60 2ofgX9 THR 72 H 0.09 0.44 0.30 -0.55 8.28 8.56 2ofgX9 THR 72 HA 0.05 0.12 0.62 -0.75 4.39 4.43 2ofgX9 THR 72 HB 0.02 0.04 -0.02 -0.04 4.32 4.32 2ofgX9 THR 72 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 2ofgX9 LEU 73 H 0.03 0.25 0.22 -0.55 8.37 8.32 2ofgX9 LEU 73 HA 0.03 0.29 0.83 -0.75 4.35 4.75 2ofgX9 LEU 73 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 2ofgX9 LEU 73 HB3 0.05 -0.01 -0.15 -0.04 1.64 1.49 2ofgX9 LEU 73 HG 0.03 -0.04 -0.29 -0.04 1.64 1.30 2ofgX9 LEU 73 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 2ofgX9 LEU 73 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2ofgX9 ALA 74 H 0.03 0.53 0.16 -0.55 8.40 8.58 2ofgX9 ALA 74 HA 0.02 0.05 0.38 -0.75 4.34 4.04 2ofgX9 ALA 74 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2ofgX9 GLU 75 H 0.03 0.14 0.11 -0.55 8.60 8.33 2ofgX9 GLU 75 HA 0.04 0.17 0.84 -0.75 4.29 4.59 2ofgX9 GLU 75 HB2 0.06 -0.02 -0.05 -0.04 2.09 2.04 2ofgX9 GLU 75 HB3 0.10 0.08 0.02 -0.04 1.99 2.15 2ofgX9 GLU 75 HG2 0.10 0.01 -0.02 -0.04 2.34 2.39 2ofgX9 GLU 75 HG3 0.06 -0.05 -0.10 -0.04 2.34 2.21 2ofgX9 PRO 76 HA 0.02 0.17 0.53 -0.51 4.44 4.66 2ofgX9 PRO 76 HB2 0.02 0.02 0.10 -0.04 2.28 2.37 2ofgX9 PRO 76 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2ofgX9 PRO 76 HG2 0.03 -0.06 0.07 -0.04 2.03 2.03 2ofgX9 PRO 76 HG3 0.02 0.15 0.16 -0.04 2.03 2.32 2ofgX9 PRO 76 HD2 0.04 -0.01 0.06 -0.04 3.68 3.73 2ofgX9 PRO 76 HD3 0.02 0.21 0.29 -0.04 3.65 4.14