============================================================================= 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 5.732 -4.741 1.652 -99.200 -91.000 TYR 66 0.840 -7.912 4.946 -7.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX22 PRO 6 HA 0.02 -0.03 0.16 -0.51 4.44 4.07 2ofgX22 PRO 6 HB2 0.01 -0.02 -0.06 -0.04 2.28 2.18 2ofgX22 PRO 6 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 2ofgX22 PRO 6 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 2ofgX22 PRO 6 HG3 0.01 0.02 0.01 -0.04 2.03 2.03 2ofgX22 PRO 6 HD2 0.01 -0.00 0.06 -0.04 3.68 3.70 2ofgX22 PRO 6 HD3 0.01 0.01 0.03 -0.04 3.65 3.66 2ofgX22 LEU 7 H 0.02 0.17 0.04 -0.55 8.37 8.06 2ofgX22 LEU 7 HA 0.07 0.15 0.56 -0.75 4.35 4.38 2ofgX22 LEU 7 HB2 0.05 -0.04 -0.40 -0.04 1.64 1.20 2ofgX22 LEU 7 HB3 0.06 -0.01 -0.17 -0.04 1.64 1.47 2ofgX22 LEU 7 HG 0.02 0.00 0.06 -0.04 1.64 1.68 2ofgX22 LEU 7 HD13 0.00 0.00 -0.12 -0.04 0.93 0.78 2ofgX22 LEU 7 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2ofgX22 LYS 8 H 0.14 0.61 0.24 -0.55 8.42 8.85 2ofgX22 LYS 8 HA 0.05 0.12 0.67 -0.75 4.32 4.41 2ofgX22 LYS 8 HB2 0.08 0.05 0.06 -0.04 1.87 2.01 2ofgX22 LYS 8 HB3 0.08 0.03 0.08 -0.04 1.79 1.93 2ofgX22 LYS 8 HG2 0.24 0.15 0.14 -0.04 1.46 1.95 2ofgX22 LYS 8 HG3 0.32 -0.04 -0.39 -0.04 1.46 1.31 2ofgX22 LYS 8 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 2ofgX22 LYS 8 HD3 0.06 -0.14 -0.04 -0.04 1.68 1.51 2ofgX22 LYS 8 HE2 0.13 0.15 -0.16 -0.04 2.99 3.07 2ofgX22 LYS 8 HE3 0.06 0.01 -0.00 -0.04 2.99 3.02 2ofgX22 THR 9 H 0.03 0.17 0.20 -0.55 8.28 8.13 2ofgX22 THR 9 HA -0.10 0.21 0.84 -0.75 4.39 4.60 2ofgX22 THR 9 HB -0.02 0.00 -0.04 -0.04 4.32 4.22 2ofgX22 THR 9 HG23 -0.04 0.00 -0.04 -0.04 1.22 1.11 2ofgX22 GLN 10 H -0.15 0.66 0.41 -0.55 8.47 8.85 2ofgX22 GLN 10 HA 0.04 0.07 0.20 -0.75 4.36 3.92 2ofgX22 GLN 10 HB2 0.21 0.03 -0.06 -0.04 2.15 2.30 2ofgX22 GLN 10 HB3 0.27 -0.07 0.02 -0.04 2.02 2.20 2ofgX22 GLN 10 HG2 0.09 0.06 0.09 -0.04 2.40 2.60 2ofgX22 GLN 10 HG3 0.07 -0.05 0.22 -0.04 2.39 2.59 2ofgX22 GLN 10 HE21 0.03 -0.09 0.11 -0.04 6.97 6.99 2ofgX22 GLN 10 HE22 0.03 -0.01 0.09 -0.04 7.69 7.76 2ofgX22 GLN 11 H 0.04 0.20 0.22 -0.55 8.47 8.39 2ofgX22 GLN 11 HA 0.00 0.13 1.11 -0.75 4.36 4.85 2ofgX22 GLN 11 HB2 0.01 0.16 0.07 -0.04 2.15 2.35 2ofgX22 GLN 11 HB3 -0.01 -0.07 -0.00 -0.04 2.02 1.90 2ofgX22 GLN 11 HG2 0.02 0.00 0.06 -0.04 2.40 2.44 2ofgX22 GLN 11 HG3 0.01 0.04 -0.04 -0.04 2.39 2.35 2ofgX22 GLN 11 HE21 -0.00 0.03 -0.06 -0.04 6.97 6.90 2ofgX22 GLN 11 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 2ofgX22 MET 12 H 0.02 0.56 0.34 -0.55 8.47 8.84 2ofgX22 MET 12 HA 0.04 0.30 1.01 -0.75 4.52 5.11 2ofgX22 MET 12 HB2 0.04 -0.06 -0.23 -0.04 2.15 1.86 2ofgX22 MET 12 HB3 0.06 -0.06 -0.13 -0.04 2.03 1.85 2ofgX22 MET 12 HG2 0.03 -0.09 -0.07 -0.04 2.63 2.45 2ofgX22 MET 12 HG3 0.03 0.11 -0.52 -0.04 2.56 2.15 2ofgX22 MET 12 HE3 0.05 0.02 -0.17 -0.04 2.10 1.95 2ofgX22 GLN 13 H 0.03 0.51 0.23 -0.55 8.47 8.69 2ofgX22 GLN 13 HA 0.02 0.32 1.10 -0.75 4.36 5.04 2ofgX22 GLN 13 HB2 0.02 -0.07 0.07 -0.04 2.15 2.12 2ofgX22 GLN 13 HB3 0.01 0.11 0.17 -0.04 2.02 2.27 2ofgX22 GLN 13 HG2 0.01 0.01 -0.16 -0.04 2.40 2.22 2ofgX22 GLN 13 HG3 0.02 0.05 0.05 -0.04 2.39 2.47 2ofgX22 GLN 13 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2ofgX22 GLN 13 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2ofgX22 VAL 14 H 0.02 0.89 0.36 -0.55 8.24 8.96 2ofgX22 VAL 14 HA 0.05 0.15 0.84 -0.75 4.13 4.42 2ofgX22 VAL 14 HB 0.04 -0.03 -0.12 -0.04 2.12 1.96 2ofgX22 VAL 14 HG13 0.10 -0.05 -0.05 -0.04 0.97 0.92 2ofgX22 VAL 14 HG23 0.04 0.00 -0.36 -0.04 0.95 0.60 2ofgX22 GLY 15 H 0.03 0.58 0.22 -0.55 8.43 8.72 2ofgX22 GLY 15 HA2 -0.03 0.21 0.72 -0.51 4.01 4.41 2ofgX22 GLY 15 HA3 -0.04 0.03 0.29 -0.51 4.01 3.77 2ofgX22 GLY 16 H 0.01 0.01 0.06 -0.55 8.43 7.95 2ofgX22 GLY 16 HA2 -0.23 0.24 0.80 -0.51 4.01 4.30 2ofgX22 GLY 16 HA3 -0.80 0.07 0.24 -0.51 4.01 3.02 2ofgX22 MET 17 H 0.09 0.07 -0.05 -0.55 8.47 8.03 2ofgX22 MET 17 HA 0.16 0.14 0.52 -0.75 4.52 4.59 2ofgX22 MET 17 HB2 0.08 0.01 0.03 -0.04 2.15 2.22 2ofgX22 MET 17 HB3 0.06 -0.09 -0.05 -0.04 2.03 1.91 2ofgX22 MET 17 HG2 0.06 0.02 -0.25 -0.04 2.63 2.42 2ofgX22 MET 17 HG3 0.10 -0.01 -0.37 -0.04 2.56 2.23 2ofgX22 MET 17 HE3 -0.18 0.05 -0.16 -0.04 2.10 1.77 2ofgX22 ASP 18 H 0.06 0.60 -0.22 -0.55 8.40 8.29 2ofgX22 ASP 18 HA 0.01 0.10 0.30 -0.75 4.63 4.28 2ofgX22 ASP 18 HB2 0.03 0.15 0.12 -0.04 2.71 2.97 2ofgX22 ASP 18 HB3 0.05 -0.04 0.11 -0.04 2.70 2.77 2ofgX22 CYS 19 H 0.03 0.09 -0.27 -0.55 8.50 7.80 2ofgX22 CYS 19 HA 0.02 0.02 0.38 -0.75 4.58 4.24 2ofgX22 CYS 19 HB2 0.01 0.28 0.35 -0.04 2.97 3.57 2ofgX22 CYS 19 HB3 0.01 -0.06 -0.10 -0.04 2.97 2.79 2ofgX22 THR 20 H 0.02 0.19 0.05 -0.55 8.28 8.00 2ofgX22 THR 20 HA 0.01 0.07 0.41 -0.75 4.39 4.13 2ofgX22 THR 20 HB 0.02 0.06 0.06 -0.04 4.32 4.41 2ofgX22 THR 20 HG23 0.01 0.03 -0.00 -0.04 1.22 1.21 2ofgX22 SER 21 H 0.01 0.18 0.18 -0.55 8.46 8.29 2ofgX22 SER 21 HA 0.01 0.04 0.31 -0.75 4.49 4.09 2ofgX22 SER 21 HB2 0.02 0.14 -0.35 -0.04 3.95 3.72 2ofgX22 SER 21 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 2ofgX22 CYS 22 H 0.01 -0.06 -0.31 -0.55 8.50 7.60 2ofgX22 CYS 22 HA -0.00 0.27 0.70 -0.75 4.58 4.79 2ofgX22 CYS 22 HB2 0.10 0.05 -0.08 -0.04 2.97 3.00 2ofgX22 CYS 22 HB3 0.06 0.25 -0.31 -0.04 2.97 2.93 2ofgX22 LYS 23 H 0.03 0.22 -0.11 -0.55 8.42 8.00 2ofgX22 LYS 23 HA 0.02 0.08 0.46 -0.75 4.32 4.13 2ofgX22 LYS 23 HB2 0.02 0.08 0.13 -0.04 1.87 2.06 2ofgX22 LYS 23 HB3 0.01 0.09 0.21 -0.04 1.79 2.06 2ofgX22 LYS 23 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.37 2ofgX22 LYS 23 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 2ofgX22 LYS 23 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 2ofgX22 LYS 23 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 2ofgX22 LYS 23 HE2 0.00 -0.04 0.07 -0.04 2.99 2.97 2ofgX22 LYS 23 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 2ofgX22 LEU 24 H 0.00 0.12 -0.08 -0.55 8.37 7.86 2ofgX22 LEU 24 HA -0.00 0.03 0.27 -0.75 4.35 3.90 2ofgX22 LEU 24 HB2 -0.00 0.11 -0.02 -0.04 1.64 1.69 2ofgX22 LEU 24 HB3 -0.00 0.03 0.07 -0.04 1.64 1.70 2ofgX22 LEU 24 HG 0.00 -0.30 -0.14 -0.04 1.64 1.17 2ofgX22 LEU 24 HD13 -0.00 0.08 -0.25 -0.04 0.93 0.71 2ofgX22 LEU 24 HD23 0.00 0.02 0.06 -0.04 0.89 0.93 2ofgX22 LYS 25 H -0.01 -0.02 -0.79 -0.55 8.42 7.05 2ofgX22 LYS 25 HA -0.02 0.10 0.26 -0.75 4.32 3.91 2ofgX22 LYS 25 HB2 -0.03 -0.02 -0.10 -0.04 1.87 1.68 2ofgX22 LYS 25 HB3 -0.06 0.09 0.02 -0.04 1.79 1.80 2ofgX22 LYS 25 HG2 -0.06 0.03 0.07 -0.04 1.46 1.46 2ofgX22 LYS 25 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.34 2ofgX22 LYS 25 HD2 -0.13 0.00 0.02 -0.04 1.69 1.54 2ofgX22 LYS 25 HD3 -0.07 0.01 0.04 -0.04 1.68 1.62 2ofgX22 LYS 25 HE2 -0.04 0.05 0.25 -0.04 2.99 3.21 2ofgX22 LYS 25 HE3 -0.05 -0.04 0.07 -0.04 2.99 2.93 2ofgX22 ILE 26 H -0.02 0.31 -0.39 -0.55 8.25 7.60 2ofgX22 ILE 26 HA -0.02 0.14 0.65 -0.75 4.18 4.20 2ofgX22 ILE 26 HB 0.00 0.01 0.18 -0.04 1.89 2.04 2ofgX22 ILE 26 HG12 -0.02 0.05 -0.09 -0.04 1.49 1.39 2ofgX22 ILE 26 HG13 -0.01 0.18 -0.01 -0.04 1.21 1.33 2ofgX22 ILE 26 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 2ofgX22 ILE 26 HD13 0.03 -0.04 -0.07 -0.04 0.88 0.75 2ofgX22 GLU 27 H -0.00 0.45 0.08 -0.55 8.60 8.57 2ofgX22 GLU 27 HA -0.00 0.00 0.04 -0.75 4.29 3.58 2ofgX22 GLU 27 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 2ofgX22 GLU 27 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.99 2ofgX22 GLU 27 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.19 2ofgX22 GLU 27 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 2ofgX22 GLY 28 H -0.01 0.45 -0.14 -0.55 8.43 8.19 2ofgX22 GLY 28 HA2 -0.00 0.05 0.57 -0.51 4.01 4.12 2ofgX22 GLY 28 HA3 -0.01 0.04 0.30 -0.51 4.01 3.84 2ofgX22 SER 29 H -0.01 0.36 -0.41 -0.55 8.46 7.86 2ofgX22 SER 29 HA -0.00 0.18 0.34 -0.75 4.49 4.25 2ofgX22 SER 29 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.91 2ofgX22 SER 29 HB3 -0.01 0.10 0.07 -0.04 3.93 4.04 2ofgX22 LEU 30 H 0.00 0.26 -0.03 -0.55 8.37 8.06 2ofgX22 LEU 30 HA 0.02 0.02 0.25 -0.75 4.35 3.89 2ofgX22 LEU 30 HB2 0.01 0.12 0.08 -0.04 1.64 1.82 2ofgX22 LEU 30 HB3 0.03 -0.04 -0.09 -0.04 1.64 1.49 2ofgX22 LEU 30 HG 0.01 0.17 -0.12 -0.04 1.64 1.65 2ofgX22 LEU 30 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.73 2ofgX22 LEU 30 HD23 0.04 -0.03 -0.16 -0.04 0.89 0.69 2ofgX22 GLU 31 H 0.00 0.24 -0.13 -0.55 8.60 8.17 2ofgX22 GLU 31 HA 0.01 0.10 0.24 -0.75 4.29 3.88 2ofgX22 GLU 31 HB2 0.00 0.04 -0.02 -0.04 2.09 2.07 2ofgX22 GLU 31 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 2ofgX22 GLU 31 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2ofgX22 GLU 31 HG3 -0.00 0.12 0.08 -0.04 2.34 2.50 2ofgX22 ARG 32 H 0.00 0.07 -0.49 -0.55 8.46 7.49 2ofgX22 ARG 32 HA 0.00 0.16 0.79 -0.75 4.34 4.54 2ofgX22 ARG 32 HB2 0.00 -0.04 0.12 -0.04 1.90 1.95 2ofgX22 ARG 32 HB3 0.00 -0.07 -0.02 -0.04 1.80 1.68 2ofgX22 ARG 32 HG2 -0.00 0.04 -0.11 -0.04 1.67 1.56 2ofgX22 ARG 32 HG3 -0.00 -0.02 -0.07 -0.04 1.67 1.54 2ofgX22 ARG 32 HD2 -0.00 0.03 0.03 -0.04 3.22 3.23 2ofgX22 ARG 32 HD3 -0.00 -0.06 -0.00 -0.04 3.22 3.12 2ofgX22 LEU 33 H 0.01 0.44 -0.23 -0.55 8.37 8.04 2ofgX22 LEU 33 HA 0.01 0.10 0.72 -0.75 4.35 4.42 2ofgX22 LEU 33 HB2 0.02 0.00 0.12 -0.04 1.64 1.75 2ofgX22 LEU 33 HB3 0.01 -0.17 0.15 -0.04 1.64 1.59 2ofgX22 LEU 33 HG 0.01 0.11 -0.26 -0.04 1.64 1.46 2ofgX22 LEU 33 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2ofgX22 LEU 33 HD23 0.00 -0.00 -0.16 -0.04 0.89 0.69 2ofgX22 LYS 34 H 0.01 0.10 0.07 -0.55 8.42 8.04 2ofgX22 LYS 34 HA 0.01 0.29 0.54 -0.75 4.32 4.41 2ofgX22 LYS 34 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 2ofgX22 LYS 34 HB3 0.00 0.01 0.14 -0.04 1.79 1.91 2ofgX22 LYS 34 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 2ofgX22 LYS 34 HG3 0.00 0.13 -0.22 -0.04 1.46 1.33 2ofgX22 LYS 34 HD2 0.00 -0.10 -0.05 -0.04 1.69 1.50 2ofgX22 LYS 34 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 2ofgX22 LYS 34 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 2ofgX22 LYS 34 HE3 0.00 0.26 -0.00 -0.04 2.99 3.21 2ofgX22 GLY 35 H 0.03 0.21 -0.22 -0.55 8.43 7.90 2ofgX22 GLY 35 HA2 0.02 0.08 0.79 -0.51 4.01 4.40 2ofgX22 GLY 35 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 2ofgX22 VAL 36 H 0.07 0.00 0.10 -0.55 8.24 7.86 2ofgX22 VAL 36 HA 0.15 -0.04 0.76 -0.75 4.13 4.24 2ofgX22 VAL 36 HB 0.18 -0.07 0.04 -0.04 2.12 2.23 2ofgX22 VAL 36 HG13 0.05 -0.05 -0.18 -0.04 0.97 0.75 2ofgX22 VAL 36 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.83 2ofgX22 ALA 37 H 0.03 0.33 0.42 -0.55 8.40 8.63 2ofgX22 ALA 37 HA 0.01 0.20 0.57 -0.75 4.34 4.37 2ofgX22 ALA 37 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2ofgX22 GLU 38 H -0.02 0.34 0.38 -0.55 8.60 8.75 2ofgX22 GLU 38 HA -0.02 0.19 0.82 -0.75 4.29 4.51 2ofgX22 GLU 38 HB2 -0.05 -0.06 0.08 -0.04 2.09 2.02 2ofgX22 GLU 38 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 2ofgX22 GLU 38 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.33 2ofgX22 GLU 38 HG3 -0.01 -0.02 -0.36 -0.04 2.34 1.90 2ofgX22 ALA 39 H -0.04 0.32 0.23 -0.55 8.40 8.37 2ofgX22 ALA 39 HA -0.09 0.04 0.69 -0.75 4.34 4.22 2ofgX22 ALA 39 HB3 -0.04 0.02 -0.06 -0.04 1.41 1.30 2ofgX22 SER 40 H -0.05 0.71 0.33 -0.55 8.46 8.90 2ofgX22 SER 40 HA -0.02 0.01 0.61 -0.75 4.49 4.34 2ofgX22 SER 40 HB2 -0.03 0.05 -0.22 -0.04 3.95 3.71 2ofgX22 SER 40 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 2ofgX22 VAL 41 H -0.01 0.11 0.13 -0.55 8.24 7.92 2ofgX22 VAL 41 HA -0.00 0.02 0.54 -0.75 4.13 3.94 2ofgX22 VAL 41 HB 0.00 0.01 0.11 -0.04 2.12 2.20 2ofgX22 VAL 41 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 2ofgX22 VAL 41 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.79 2ofgX22 THR 42 H 0.00 0.17 -0.05 -0.55 8.28 7.86 2ofgX22 THR 42 HA 0.00 0.09 0.50 -0.75 4.39 4.23 2ofgX22 THR 42 HB 0.00 0.01 0.17 -0.04 4.32 4.46 2ofgX22 THR 42 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.20 2ofgX22 VAL 43 H 0.01 0.22 -0.06 -0.55 8.24 7.86 2ofgX22 VAL 43 HA 0.01 0.08 0.51 -0.75 4.13 3.98 2ofgX22 VAL 43 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 2ofgX22 VAL 43 HG13 0.01 0.05 0.01 -0.04 0.97 1.00 2ofgX22 VAL 43 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 2ofgX22 ALA 44 H 0.00 0.07 -0.15 -0.55 8.40 7.77 2ofgX22 ALA 44 HA 0.00 0.11 0.23 -0.75 4.34 3.92 2ofgX22 ALA 44 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2ofgX22 THR 45 H 0.00 0.03 -0.73 -0.55 8.28 7.04 2ofgX22 THR 45 HA 0.00 0.08 0.06 -0.75 4.39 3.78 2ofgX22 THR 45 HB 0.00 -0.02 0.04 -0.04 4.32 4.31 2ofgX22 THR 45 HG23 0.00 0.00 0.12 -0.04 1.22 1.30 2ofgX22 GLY 46 H 0.01 0.31 0.10 -0.55 8.43 8.31 2ofgX22 GLY 46 HA2 0.01 -0.08 0.38 -0.51 4.01 3.82 2ofgX22 GLY 46 HA3 0.01 0.18 0.56 -0.51 4.01 4.26 2ofgX22 ARG 47 H 0.01 0.48 0.01 -0.55 8.46 8.40 2ofgX22 ARG 47 HA 0.01 0.20 1.00 -0.75 4.34 4.80 2ofgX22 ARG 47 HB2 0.01 0.14 -0.21 -0.04 1.90 1.80 2ofgX22 ARG 47 HB3 0.01 -0.08 -0.11 -0.04 1.80 1.57 2ofgX22 ARG 47 HG2 0.00 -0.09 -0.19 -0.04 1.67 1.36 2ofgX22 ARG 47 HG3 0.01 0.20 -0.06 -0.04 1.67 1.78 2ofgX22 ARG 47 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 2ofgX22 ARG 47 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 2ofgX22 LEU 48 H 0.01 0.49 0.26 -0.55 8.37 8.58 2ofgX22 LEU 48 HA -0.00 0.08 0.80 -0.75 4.35 4.48 2ofgX22 LEU 48 HB2 0.00 -0.00 -0.12 -0.04 1.64 1.48 2ofgX22 LEU 48 HB3 -0.00 0.06 0.05 -0.04 1.64 1.70 2ofgX22 LEU 48 HG 0.02 0.08 -0.15 -0.04 1.64 1.56 2ofgX22 LEU 48 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.79 2ofgX22 LEU 48 HD23 0.02 -0.06 -0.25 -0.04 0.89 0.56 2ofgX22 THR 49 H -0.03 0.71 0.37 -0.55 8.28 8.78 2ofgX22 THR 49 HA -0.05 0.18 0.92 -0.75 4.39 4.68 2ofgX22 THR 49 HB -0.04 -0.01 0.04 -0.04 4.32 4.27 2ofgX22 THR 49 HG23 -0.06 -0.00 -0.16 -0.04 1.22 0.95 2ofgX22 VAL 50 H -0.20 0.80 0.40 -0.55 8.24 8.69 2ofgX22 VAL 50 HA -0.21 0.03 0.90 -0.75 4.13 4.11 2ofgX22 VAL 50 HB -0.63 0.01 0.02 -0.04 2.12 1.48 2ofgX22 VAL 50 HG13 -0.26 0.02 -0.05 -0.04 0.97 0.64 2ofgX22 VAL 50 HG23 -0.05 -0.03 -0.22 -0.04 0.95 0.61 2ofgX22 THR 51 H -0.24 0.55 0.17 -0.55 8.28 8.21 2ofgX22 THR 51 HA -0.25 0.42 0.94 -0.75 4.39 4.75 2ofgX22 THR 51 HB -0.06 -0.09 0.04 -0.04 4.32 4.17 2ofgX22 THR 51 HG23 -0.03 -0.00 -0.33 -0.04 1.22 0.81 2ofgX22 TYR 52 H 0.11 0.75 0.23 -0.55 8.29 8.83 2ofgX22 TYR 52 HA -0.00 0.09 1.01 -0.75 4.56 4.90 2ofgX22 TYR 52 HB2 -0.00 0.21 -0.07 -0.04 3.06 3.15 2ofgX22 TYR 52 HB3 -0.00 -0.01 -0.24 -0.04 2.98 2.69 2ofgX22 TYR 52 HD2 0.00 0.04 -0.06 -0.04 7.15 7.09 2ofgX22 TYR 52 HE2 0.00 0.01 -0.19 -0.04 6.85 6.63 2ofgX22 ASP 53 H 0.11 0.65 0.18 -0.55 8.40 8.80 2ofgX22 ASP 53 HA 0.06 0.20 0.71 -0.75 4.63 4.84 2ofgX22 ASP 53 HB2 0.04 -0.03 -0.10 -0.04 2.71 2.58 2ofgX22 ASP 53 HB3 0.04 0.27 0.21 -0.04 2.70 3.19 2ofgX22 PRO 54 HA -0.05 -0.04 0.07 -0.51 4.44 3.92 2ofgX22 PRO 54 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 2ofgX22 PRO 54 HB3 -0.03 -0.02 0.07 -0.04 2.02 1.99 2ofgX22 PRO 54 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 2ofgX22 PRO 54 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 2ofgX22 PRO 54 HD2 0.02 0.21 0.27 -0.04 3.68 4.13 2ofgX22 PRO 54 HD3 0.03 0.19 0.37 -0.04 3.65 4.20 2ofgX22 LYS 55 H 0.00 0.14 -0.37 -0.55 8.42 7.63 2ofgX22 LYS 55 HA -0.01 0.08 0.39 -0.75 4.32 4.03 2ofgX22 LYS 55 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 2ofgX22 LYS 55 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 2ofgX22 LYS 55 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 2ofgX22 LYS 55 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.31 2ofgX22 LYS 55 HD2 0.00 0.06 -0.39 -0.04 1.69 1.32 2ofgX22 LYS 55 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 2ofgX22 LYS 55 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.87 2ofgX22 LYS 55 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2ofgX22 GLN 56 H -0.02 -0.06 -0.64 -0.55 8.47 7.20 2ofgX22 GLN 56 HA -0.02 0.06 0.10 -0.75 4.36 3.75 2ofgX22 GLN 56 HB2 -0.01 0.04 -0.10 -0.04 2.15 2.04 2ofgX22 GLN 56 HB3 -0.01 0.00 -0.05 -0.04 2.02 1.93 2ofgX22 GLN 56 HG2 -0.01 0.05 0.22 -0.04 2.40 2.61 2ofgX22 GLN 56 HG3 -0.01 -0.00 0.10 -0.04 2.39 2.44 2ofgX22 GLN 56 HE21 -0.02 -0.01 0.11 -0.04 6.97 7.01 2ofgX22 GLN 56 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.61 2ofgX22 VAL 57 H -0.03 0.32 0.07 -0.55 8.24 8.05 2ofgX22 VAL 57 HA -0.07 0.02 0.64 -0.75 4.13 3.97 2ofgX22 VAL 57 HB -0.01 -0.11 -0.08 -0.04 2.12 1.88 2ofgX22 VAL 57 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 2ofgX22 VAL 57 HG23 -0.01 0.09 -0.41 -0.04 0.95 0.58 2ofgX22 SER 58 H -0.19 0.09 -0.07 -0.55 8.46 7.74 2ofgX22 SER 58 HA -0.57 0.21 0.52 -0.75 4.49 3.89 2ofgX22 SER 58 HB2 -0.56 0.11 0.02 -0.04 3.95 3.48 2ofgX22 SER 58 HB3 -0.21 0.08 -0.29 -0.04 3.93 3.47 2ofgX22 GLU 59 H -0.63 0.25 0.05 -0.55 8.60 7.73 2ofgX22 GLU 59 HA -0.14 0.09 0.32 -0.75 4.29 3.81 2ofgX22 GLU 59 HB2 -0.15 -0.02 0.07 -0.04 2.09 1.95 2ofgX22 GLU 59 HB3 -0.05 0.03 -0.07 -0.04 1.99 1.86 2ofgX22 GLU 59 HG2 -0.01 0.23 -0.06 -0.04 2.34 2.45 2ofgX22 GLU 59 HG3 0.07 -0.01 -0.03 -0.04 2.34 2.34 2ofgX22 ILE 60 H -0.16 0.07 -0.34 -0.55 8.25 7.27 2ofgX22 ILE 60 HA -0.03 0.05 0.31 -0.75 4.18 3.76 2ofgX22 ILE 60 HB -0.06 0.01 -0.01 -0.04 1.89 1.78 2ofgX22 ILE 60 HG12 -0.09 -0.12 0.01 -0.04 1.49 1.25 2ofgX22 ILE 60 HG13 -0.05 0.13 0.00 -0.04 1.21 1.26 2ofgX22 ILE 60 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.87 2ofgX22 ILE 60 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 2ofgX22 THR 61 H -0.08 0.48 -0.49 -0.55 8.28 7.65 2ofgX22 THR 61 HA 0.02 0.05 0.29 -0.75 4.39 3.99 2ofgX22 THR 61 HB 0.19 0.02 -0.08 -0.04 4.32 4.40 2ofgX22 THR 61 HG23 0.06 -0.05 -0.00 -0.04 1.22 1.19 2ofgX22 ILE 62 H 0.10 0.38 -0.22 -0.55 8.25 7.96 2ofgX22 ILE 62 HA 0.05 0.12 0.69 -0.75 4.18 4.29 2ofgX22 ILE 62 HB 0.08 0.01 -0.10 -0.04 1.89 1.84 2ofgX22 ILE 62 HG12 0.24 -0.03 -0.09 -0.04 1.49 1.58 2ofgX22 ILE 62 HG13 0.25 0.20 0.08 -0.04 1.21 1.70 2ofgX22 ILE 62 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 2ofgX22 ILE 62 HD13 0.16 -0.01 -0.12 -0.04 0.88 0.88 2ofgX22 GLN 63 H 0.03 0.34 -0.11 -0.55 8.47 8.18 2ofgX22 GLN 63 HA 0.02 -0.00 0.34 -0.75 4.36 3.97 2ofgX22 GLN 63 HB2 0.01 -0.01 0.00 -0.04 2.15 2.11 2ofgX22 GLN 63 HB3 -0.00 0.10 0.11 -0.04 2.02 2.19 2ofgX22 GLN 63 HG2 0.01 0.03 -0.12 -0.04 2.40 2.27 2ofgX22 GLN 63 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 2ofgX22 GLN 63 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.83 2ofgX22 GLN 63 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 2ofgX22 GLU 64 H 0.01 0.70 -0.17 -0.55 8.60 8.59 2ofgX22 GLU 64 HA -0.00 0.02 0.34 -0.75 4.29 3.88 2ofgX22 GLU 64 HB2 0.00 0.12 0.07 -0.04 2.09 2.24 2ofgX22 GLU 64 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.91 2ofgX22 GLU 64 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.25 2ofgX22 GLU 64 HG3 -0.00 0.03 -0.10 -0.04 2.34 2.23 2ofgX22 ARG 65 H 0.00 0.24 -0.26 -0.55 8.46 7.90 2ofgX22 ARG 65 HA -0.03 0.11 0.14 -0.75 4.34 3.80 2ofgX22 ARG 65 HB2 -0.01 0.00 0.11 -0.04 1.90 1.96 2ofgX22 ARG 65 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 2ofgX22 ARG 65 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 2ofgX22 ARG 65 HG3 -0.02 0.08 0.12 -0.04 1.67 1.81 2ofgX22 ARG 65 HD2 -0.05 0.09 0.07 -0.04 3.22 3.29 2ofgX22 ARG 65 HD3 -0.08 -0.07 -0.09 -0.04 3.22 2.94 2ofgX22 ILE 66 H -0.00 0.43 -0.19 -0.55 8.25 7.94 2ofgX22 ILE 66 HA -0.09 0.08 0.38 -0.75 4.18 3.79 2ofgX22 ILE 66 HB 0.03 0.03 -0.02 -0.04 1.89 1.89 2ofgX22 ILE 66 HG12 -0.00 -0.02 -0.11 -0.04 1.49 1.32 2ofgX22 ILE 66 HG13 0.01 0.14 -0.00 -0.04 1.21 1.32 2ofgX22 ILE 66 HG23 0.11 -0.01 -0.20 -0.04 0.93 0.79 2ofgX22 ILE 66 HD13 0.05 -0.04 -0.10 -0.04 0.88 0.74 2ofgX22 ALA 67 H 0.00 0.62 -0.11 -0.55 8.40 8.37 2ofgX22 ALA 67 HA 0.03 0.08 0.53 -0.75 4.34 4.23 2ofgX22 ALA 67 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 2ofgX22 ALA 68 H -0.02 0.59 -0.15 -0.55 8.40 8.27 2ofgX22 ALA 68 HA -0.02 0.01 0.50 -0.75 4.34 4.08 2ofgX22 ALA 68 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 2ofgX22 LEU 69 H -0.06 0.16 -0.99 -0.55 8.37 6.94 2ofgX22 LEU 69 HA -0.11 0.08 0.31 -0.75 4.35 3.88 2ofgX22 LEU 69 HB2 -0.42 0.03 0.06 -0.04 1.64 1.28 2ofgX22 LEU 69 HB3 -0.65 -0.10 0.13 -0.04 1.64 0.98 2ofgX22 LEU 69 HG -0.15 0.27 -0.23 -0.04 1.64 1.49 2ofgX22 LEU 69 HD13 -0.29 -0.04 -0.13 -0.04 0.93 0.43 2ofgX22 LEU 69 HD23 -0.14 -0.01 0.12 -0.04 0.89 0.82 2ofgX22 GLY 70 H 0.01 0.51 0.16 -0.55 8.43 8.56 2ofgX22 GLY 70 HA2 0.06 0.04 0.40 -0.51 4.01 4.00 2ofgX22 GLY 70 HA3 0.10 0.04 0.52 -0.51 4.01 4.16 2ofgX22 TYR 71 H 0.18 0.27 -0.12 -0.55 8.29 8.07 2ofgX22 TYR 71 HA 0.00 0.09 0.37 -0.75 4.56 4.27 2ofgX22 TYR 71 HB2 0.01 0.16 -0.01 -0.04 3.06 3.17 2ofgX22 TYR 71 HB3 0.00 -0.09 0.00 -0.04 2.98 2.85 2ofgX22 TYR 71 HD2 0.00 -0.04 -0.22 -0.04 7.15 6.85 2ofgX22 TYR 71 HE2 0.00 -0.03 -0.25 -0.04 6.85 6.53 2ofgX22 THR 72 H 0.03 0.07 0.13 -0.55 8.28 7.96 2ofgX22 THR 72 HA 0.04 0.17 0.74 -0.75 4.39 4.58 2ofgX22 THR 72 HB 0.00 0.04 -0.04 -0.04 4.32 4.28 2ofgX22 THR 72 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.21 2ofgX22 LEU 73 H 0.03 0.35 0.19 -0.55 8.37 8.40 2ofgX22 LEU 73 HA 0.04 0.16 0.60 -0.75 4.35 4.40 2ofgX22 LEU 73 HB2 0.05 0.02 0.07 -0.04 1.64 1.73 2ofgX22 LEU 73 HB3 0.07 0.02 -0.42 -0.04 1.64 1.27 2ofgX22 LEU 73 HG 0.03 -0.05 -0.33 -0.04 1.64 1.26 2ofgX22 LEU 73 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2ofgX22 LEU 73 HD23 0.04 0.04 -0.08 -0.04 0.89 0.85 2ofgX22 ALA 74 H 0.03 0.52 0.14 -0.55 8.40 8.55 2ofgX22 ALA 74 HA 0.02 0.07 0.24 -0.75 4.34 3.92 2ofgX22 ALA 74 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 2ofgX22 GLU 75 H 0.03 0.13 0.10 -0.55 8.60 8.31 2ofgX22 GLU 75 HA 0.04 0.31 0.92 -0.75 4.29 4.80 2ofgX22 GLU 75 HB2 0.08 0.09 -0.01 -0.04 2.09 2.22 2ofgX22 GLU 75 HB3 0.07 -0.06 0.01 -0.04 1.99 1.97 2ofgX22 GLU 75 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.13 2ofgX22 GLU 75 HG3 0.05 0.03 -0.03 -0.04 2.34 2.35 2ofgX22 PRO 76 HA 0.01 0.18 0.39 -0.51 4.44 4.51 2ofgX22 PRO 76 HB2 0.02 0.03 0.09 -0.04 2.28 2.37 2ofgX22 PRO 76 HB3 0.02 0.06 0.05 -0.04 2.02 2.10 2ofgX22 PRO 76 HG2 0.04 -0.03 0.12 -0.04 2.03 2.13 2ofgX22 PRO 76 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 2ofgX22 PRO 76 HD2 0.06 0.08 0.22 -0.04 3.68 4.00 2ofgX22 PRO 76 HD3 0.03 0.24 0.26 -0.04 3.65 4.14