============================================================================= 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 6.951 -5.106 1.069 -99.200 -91.000 TYR 66 0.840 -7.176 6.239 -7.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX20 PRO 6 HA 0.02 -0.03 0.20 -0.51 4.44 4.11 2ofgX20 PRO 6 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.18 2ofgX20 PRO 6 HB3 0.01 0.00 0.05 -0.04 2.02 2.05 2ofgX20 PRO 6 HG2 0.02 -0.07 0.06 -0.04 2.03 1.99 2ofgX20 PRO 6 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 2ofgX20 PRO 6 HD2 0.01 0.01 0.06 -0.04 3.68 3.72 2ofgX20 PRO 6 HD3 0.01 0.01 0.04 -0.04 3.65 3.67 2ofgX20 LEU 7 H 0.02 0.13 0.06 -0.55 8.37 8.03 2ofgX20 LEU 7 HA 0.08 0.31 0.75 -0.75 4.35 4.73 2ofgX20 LEU 7 HB2 0.03 -0.05 -0.35 -0.04 1.64 1.22 2ofgX20 LEU 7 HB3 0.04 -0.02 -0.20 -0.04 1.64 1.42 2ofgX20 LEU 7 HG 0.01 0.01 0.06 -0.04 1.64 1.68 2ofgX20 LEU 7 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.73 2ofgX20 LEU 7 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2ofgX20 LYS 8 H 0.13 0.65 0.32 -0.55 8.42 8.97 2ofgX20 LYS 8 HA 0.01 0.10 0.87 -0.75 4.32 4.55 2ofgX20 LYS 8 HB2 0.14 0.00 0.10 -0.04 1.87 2.08 2ofgX20 LYS 8 HB3 0.06 0.04 0.02 -0.04 1.79 1.87 2ofgX20 LYS 8 HG2 0.03 0.11 -0.15 -0.04 1.46 1.41 2ofgX20 LYS 8 HG3 0.05 0.05 -0.47 -0.04 1.46 1.06 2ofgX20 LYS 8 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.63 2ofgX20 LYS 8 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 2ofgX20 LYS 8 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 2ofgX20 LYS 8 HE3 0.03 0.03 -0.09 -0.04 2.99 2.91 2ofgX20 THR 9 H -0.03 0.16 0.17 -0.55 8.28 8.02 2ofgX20 THR 9 HA -0.22 0.18 0.68 -0.75 4.39 4.28 2ofgX20 THR 9 HB -0.07 -0.04 -0.05 -0.04 4.32 4.12 2ofgX20 THR 9 HG23 -0.03 0.00 0.01 -0.04 1.22 1.16 2ofgX20 GLN 10 H -0.22 0.70 0.46 -0.55 8.47 8.86 2ofgX20 GLN 10 HA -0.04 0.08 0.60 -0.75 4.36 4.25 2ofgX20 GLN 10 HB2 0.01 0.08 -0.35 -0.04 2.15 1.85 2ofgX20 GLN 10 HB3 -0.02 -0.03 -0.03 -0.04 2.02 1.89 2ofgX20 GLN 10 HG2 0.05 0.07 0.09 -0.04 2.40 2.58 2ofgX20 GLN 10 HG3 0.02 -0.01 0.19 -0.04 2.39 2.56 2ofgX20 GLN 10 HE21 0.04 0.00 0.04 -0.04 6.97 7.01 2ofgX20 GLN 10 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 2ofgX20 GLN 11 H -0.01 0.20 0.24 -0.55 8.47 8.35 2ofgX20 GLN 11 HA -0.03 0.29 1.25 -0.75 4.36 5.12 2ofgX20 GLN 11 HB2 -0.01 0.07 0.04 -0.04 2.15 2.21 2ofgX20 GLN 11 HB3 -0.03 -0.05 -0.02 -0.04 2.02 1.88 2ofgX20 GLN 11 HG2 -0.01 -0.00 -0.02 -0.04 2.40 2.33 2ofgX20 GLN 11 HG3 -0.01 -0.06 0.13 -0.04 2.39 2.41 2ofgX20 GLN 11 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.80 2ofgX20 GLN 11 HE22 0.00 0.01 -0.14 -0.04 7.69 7.52 2ofgX20 MET 12 H -0.00 0.60 0.40 -0.55 8.47 8.93 2ofgX20 MET 12 HA 0.03 0.15 0.80 -0.75 4.52 4.75 2ofgX20 MET 12 HB2 0.02 -0.07 -0.11 -0.04 2.15 1.95 2ofgX20 MET 12 HB3 0.03 0.02 0.03 -0.04 2.03 2.07 2ofgX20 MET 12 HG2 0.02 0.06 0.03 -0.04 2.63 2.70 2ofgX20 MET 12 HG3 0.05 -0.03 -0.06 -0.04 2.56 2.47 2ofgX20 MET 12 HE3 0.00 0.01 -0.25 -0.04 2.10 1.82 2ofgX20 GLN 13 H 0.02 0.62 0.41 -0.55 8.47 8.97 2ofgX20 GLN 13 HA 0.00 0.30 1.02 -0.75 4.36 4.92 2ofgX20 GLN 13 HB2 0.01 0.00 0.13 -0.04 2.15 2.25 2ofgX20 GLN 13 HB3 0.01 -0.03 0.20 -0.04 2.02 2.16 2ofgX20 GLN 13 HG2 0.00 0.15 0.13 -0.04 2.40 2.64 2ofgX20 GLN 13 HG3 0.01 -0.04 0.00 -0.04 2.39 2.32 2ofgX20 GLN 13 HE21 0.02 -0.08 -0.36 -0.04 6.97 6.50 2ofgX20 GLN 13 HE22 0.02 -0.07 -0.47 -0.04 7.69 7.13 2ofgX20 VAL 14 H -0.01 0.90 0.26 -0.55 8.24 8.85 2ofgX20 VAL 14 HA 0.01 0.16 0.75 -0.75 4.13 4.30 2ofgX20 VAL 14 HB -0.04 -0.04 -0.44 -0.04 2.12 1.55 2ofgX20 VAL 14 HG13 -0.06 -0.08 -0.25 -0.04 0.97 0.54 2ofgX20 VAL 14 HG23 -0.01 0.01 -0.54 -0.04 0.95 0.38 2ofgX20 GLY 15 H 0.03 0.71 0.13 -0.55 8.43 8.75 2ofgX20 GLY 15 HA2 0.01 0.17 0.44 -0.51 4.01 4.13 2ofgX20 GLY 15 HA3 0.08 -0.11 0.37 -0.51 4.01 3.84 2ofgX20 GLY 16 H -0.21 0.08 -0.45 -0.55 8.43 7.30 2ofgX20 GLY 16 HA2 -0.34 0.17 0.43 -0.51 4.01 3.76 2ofgX20 GLY 16 HA3 -1.49 0.01 0.39 -0.51 4.01 2.41 2ofgX20 MET 17 H -0.83 0.25 0.05 -0.55 8.47 7.39 2ofgX20 MET 17 HA -0.17 0.02 0.12 -0.75 4.52 3.73 2ofgX20 MET 17 HB2 -0.14 0.09 -0.31 -0.04 2.15 1.75 2ofgX20 MET 17 HB3 -0.08 -0.04 0.17 -0.04 2.03 2.03 2ofgX20 MET 17 HG2 -0.05 0.04 -0.09 -0.04 2.63 2.49 2ofgX20 MET 17 HG3 -0.05 0.04 -0.14 -0.04 2.56 2.36 2ofgX20 MET 17 HE3 -0.02 0.03 -0.07 -0.04 2.10 2.00 2ofgX20 ASP 18 H -0.21 0.13 -0.29 -0.55 8.40 7.48 2ofgX20 ASP 18 HA -0.07 0.08 0.08 -0.75 4.63 3.96 2ofgX20 ASP 18 HB2 -0.02 0.03 -0.04 -0.04 2.71 2.64 2ofgX20 ASP 18 HB3 -0.03 0.06 0.06 -0.04 2.70 2.75 2ofgX20 CYS 19 H -0.04 0.07 -0.36 -0.55 8.50 7.62 2ofgX20 CYS 19 HA -0.02 0.03 0.37 -0.75 4.58 4.19 2ofgX20 CYS 19 HB2 -0.02 0.14 0.27 -0.04 2.97 3.32 2ofgX20 CYS 19 HB3 -0.01 0.03 0.41 -0.04 2.97 3.36 2ofgX20 THR 20 H -0.00 0.23 0.13 -0.55 8.28 8.09 2ofgX20 THR 20 HA 0.00 0.00 0.39 -0.75 4.39 4.03 2ofgX20 THR 20 HB 0.01 0.06 0.09 -0.04 4.32 4.44 2ofgX20 THR 20 HG23 0.01 0.03 -0.01 -0.04 1.22 1.20 2ofgX20 SER 21 H 0.01 0.15 0.17 -0.55 8.46 8.24 2ofgX20 SER 21 HA 0.02 0.05 0.30 -0.75 4.49 4.10 2ofgX20 SER 21 HB2 0.02 0.16 -0.19 -0.04 3.95 3.90 2ofgX20 SER 21 HB3 0.02 0.07 0.15 -0.04 3.93 4.12 2ofgX20 CYS 22 H 0.01 0.19 -0.53 -0.55 8.50 7.62 2ofgX20 CYS 22 HA 0.05 0.26 0.72 -0.75 4.58 4.86 2ofgX20 CYS 22 HB2 -0.00 0.04 -0.23 -0.04 2.97 2.73 2ofgX20 CYS 22 HB3 -0.03 -0.18 -0.11 -0.04 2.97 2.61 2ofgX20 LYS 23 H -0.02 0.46 0.10 -0.55 8.42 8.41 2ofgX20 LYS 23 HA -0.02 0.07 0.53 -0.75 4.32 4.14 2ofgX20 LYS 23 HB2 -0.03 0.04 0.20 -0.04 1.87 2.04 2ofgX20 LYS 23 HB3 -0.03 0.05 0.28 -0.04 1.79 2.05 2ofgX20 LYS 23 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 2ofgX20 LYS 23 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2ofgX20 LYS 23 HD2 -0.01 -0.01 -0.32 -0.04 1.69 1.31 2ofgX20 LYS 23 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.52 2ofgX20 LYS 23 HE2 -0.01 0.03 0.00 -0.04 2.99 2.96 2ofgX20 LYS 23 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2ofgX20 LEU 24 H -0.00 0.18 -0.11 -0.55 8.37 7.89 2ofgX20 LEU 24 HA 0.00 0.06 0.31 -0.75 4.35 3.96 2ofgX20 LEU 24 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.56 2ofgX20 LEU 24 HB3 0.00 0.11 -0.00 -0.04 1.64 1.71 2ofgX20 LEU 24 HG 0.00 -0.01 0.07 -0.04 1.64 1.65 2ofgX20 LEU 24 HD13 0.00 0.02 0.07 -0.04 0.93 0.98 2ofgX20 LEU 24 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 2ofgX20 LYS 25 H 0.01 -0.01 -0.62 -0.55 8.42 7.25 2ofgX20 LYS 25 HA 0.02 0.09 0.13 -0.75 4.32 3.80 2ofgX20 LYS 25 HB2 0.03 -0.06 -0.25 -0.04 1.87 1.54 2ofgX20 LYS 25 HB3 0.04 0.08 -0.04 -0.04 1.79 1.83 2ofgX20 LYS 25 HG2 0.04 0.02 -0.06 -0.04 1.46 1.41 2ofgX20 LYS 25 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 2ofgX20 LYS 25 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2ofgX20 LYS 25 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 2ofgX20 LYS 25 HE2 0.07 -0.08 0.17 -0.04 2.99 3.11 2ofgX20 LYS 25 HE3 0.06 -0.02 0.04 -0.04 2.99 3.03 2ofgX20 ILE 26 H 0.01 0.24 -0.54 -0.55 8.25 7.41 2ofgX20 ILE 26 HA 0.02 0.13 0.73 -0.75 4.18 4.31 2ofgX20 ILE 26 HB 0.00 0.04 0.16 -0.04 1.89 2.05 2ofgX20 ILE 26 HG12 0.01 0.14 -0.02 -0.04 1.49 1.57 2ofgX20 ILE 26 HG13 0.00 -0.08 -0.04 -0.04 1.21 1.05 2ofgX20 ILE 26 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2ofgX20 ILE 26 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 2ofgX20 GLU 27 H 0.00 0.47 0.06 -0.55 8.60 8.58 2ofgX20 GLU 27 HA 0.00 -0.00 0.14 -0.75 4.29 3.68 2ofgX20 GLU 27 HB2 -0.00 -0.01 0.18 -0.04 2.09 2.22 2ofgX20 GLU 27 HB3 -0.00 0.07 0.03 -0.04 1.99 2.04 2ofgX20 GLU 27 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.15 2ofgX20 GLU 27 HG3 -0.01 0.03 0.05 -0.04 2.34 2.38 2ofgX20 GLY 28 H 0.00 0.43 0.03 -0.55 8.43 8.35 2ofgX20 GLY 28 HA2 0.01 0.03 0.31 -0.51 4.01 3.84 2ofgX20 GLY 28 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 2ofgX20 SER 29 H 0.01 0.25 -1.14 -0.55 8.46 7.04 2ofgX20 SER 29 HA 0.01 0.14 0.63 -0.75 4.49 4.51 2ofgX20 SER 29 HB2 0.02 0.11 0.03 -0.04 3.95 4.06 2ofgX20 SER 29 HB3 0.02 0.05 0.16 -0.04 3.93 4.11 2ofgX20 LEU 30 H 0.02 0.53 0.14 -0.55 8.37 8.51 2ofgX20 LEU 30 HA 0.02 -0.00 0.32 -0.75 4.35 3.94 2ofgX20 LEU 30 HB2 0.01 0.06 0.06 -0.04 1.64 1.74 2ofgX20 LEU 30 HB3 0.02 -0.05 -0.15 -0.04 1.64 1.43 2ofgX20 LEU 30 HG 0.02 0.19 -0.02 -0.04 1.64 1.79 2ofgX20 LEU 30 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 2ofgX20 LEU 30 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 2ofgX20 GLU 31 H 0.01 0.49 -0.16 -0.55 8.60 8.39 2ofgX20 GLU 31 HA 0.01 0.08 0.26 -0.75 4.29 3.88 2ofgX20 GLU 31 HB2 0.01 -0.01 -0.08 -0.04 2.09 1.96 2ofgX20 GLU 31 HB3 0.01 0.01 -0.08 -0.04 1.99 1.88 2ofgX20 GLU 31 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2ofgX20 GLU 31 HG3 0.00 0.07 -0.08 -0.04 2.34 2.30 2ofgX20 ARG 32 H 0.01 0.38 -0.38 -0.55 8.46 7.91 2ofgX20 ARG 32 HA 0.01 0.16 0.80 -0.75 4.34 4.56 2ofgX20 ARG 32 HB2 0.01 -0.06 0.15 -0.04 1.90 1.96 2ofgX20 ARG 32 HB3 0.01 -0.06 -0.00 -0.04 1.80 1.70 2ofgX20 ARG 32 HG2 0.01 0.15 -0.06 -0.04 1.67 1.73 2ofgX20 ARG 32 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.58 2ofgX20 ARG 32 HD2 0.01 0.07 0.05 -0.04 3.22 3.31 2ofgX20 ARG 32 HD3 0.01 -0.08 0.00 -0.04 3.22 3.11 2ofgX20 LEU 33 H 0.01 0.32 -0.35 -0.55 8.37 7.80 2ofgX20 LEU 33 HA 0.01 0.08 0.65 -0.75 4.35 4.33 2ofgX20 LEU 33 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 2ofgX20 LEU 33 HB3 0.02 -0.17 0.19 -0.04 1.64 1.63 2ofgX20 LEU 33 HG 0.02 0.09 -0.52 -0.04 1.64 1.19 2ofgX20 LEU 33 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2ofgX20 LEU 33 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 2ofgX20 LYS 34 H 0.02 0.10 0.14 -0.55 8.42 8.13 2ofgX20 LYS 34 HA 0.01 0.21 0.81 -0.75 4.32 4.61 2ofgX20 LYS 34 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 2ofgX20 LYS 34 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2ofgX20 LYS 34 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.35 2ofgX20 LYS 34 HG3 0.01 0.05 -0.06 -0.04 1.46 1.42 2ofgX20 LYS 34 HD2 0.01 0.27 -0.73 -0.04 1.69 1.20 2ofgX20 LYS 34 HD3 0.01 -0.12 -0.15 -0.04 1.68 1.38 2ofgX20 LYS 34 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.83 2ofgX20 LYS 34 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.87 2ofgX20 GLY 35 H 0.02 0.28 0.06 -0.55 8.43 8.25 2ofgX20 GLY 35 HA2 0.02 -0.08 0.38 -0.51 4.01 3.83 2ofgX20 GLY 35 HA3 0.02 0.20 0.61 -0.51 4.01 4.34 2ofgX20 VAL 36 H 0.04 0.32 -0.50 -0.55 8.24 7.55 2ofgX20 VAL 36 HA 0.12 -0.11 0.82 -0.75 4.13 4.22 2ofgX20 VAL 36 HB 0.10 -0.01 0.03 -0.04 2.12 2.19 2ofgX20 VAL 36 HG13 0.04 0.01 -0.24 -0.04 0.97 0.74 2ofgX20 VAL 36 HG23 0.06 -0.02 -0.19 -0.04 0.95 0.77 2ofgX20 ALA 37 H 0.04 0.38 0.35 -0.55 8.40 8.63 2ofgX20 ALA 37 HA 0.02 0.19 0.77 -0.75 4.34 4.57 2ofgX20 ALA 37 HB3 0.02 0.00 -0.00 -0.04 1.41 1.39 2ofgX20 GLU 38 H -0.01 0.48 0.35 -0.55 8.60 8.87 2ofgX20 GLU 38 HA -0.01 0.21 0.78 -0.75 4.29 4.51 2ofgX20 GLU 38 HB2 -0.03 -0.05 -0.01 -0.04 2.09 1.95 2ofgX20 GLU 38 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 2ofgX20 GLU 38 HG2 -0.01 0.08 -0.04 -0.04 2.34 2.33 2ofgX20 GLU 38 HG3 -0.01 -0.07 -0.54 -0.04 2.34 1.69 2ofgX20 ALA 39 H -0.02 0.28 0.19 -0.55 8.40 8.30 2ofgX20 ALA 39 HA -0.05 0.02 0.94 -0.75 4.34 4.49 2ofgX20 ALA 39 HB3 -0.01 0.02 -0.21 -0.04 1.41 1.17 2ofgX20 SER 40 H -0.04 0.53 0.26 -0.55 8.46 8.67 2ofgX20 SER 40 HA -0.02 -0.03 0.31 -0.75 4.49 4.01 2ofgX20 SER 40 HB2 -0.02 0.03 0.07 -0.04 3.95 3.99 2ofgX20 SER 40 HB3 -0.02 0.06 0.11 -0.04 3.93 4.04 2ofgX20 VAL 41 H -0.02 0.08 0.14 -0.55 8.24 7.90 2ofgX20 VAL 41 HA -0.02 0.05 0.64 -0.75 4.13 4.05 2ofgX20 VAL 41 HB -0.03 0.07 0.11 -0.04 2.12 2.22 2ofgX20 VAL 41 HG13 -0.02 -0.03 0.10 -0.04 0.97 0.98 2ofgX20 VAL 41 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.83 2ofgX20 THR 42 H -0.03 0.69 0.16 -0.55 8.28 8.56 2ofgX20 THR 42 HA -0.02 0.11 0.61 -0.75 4.39 4.34 2ofgX20 THR 42 HB -0.02 -0.09 0.05 -0.04 4.32 4.23 2ofgX20 THR 42 HG23 -0.02 0.04 -0.02 -0.04 1.22 1.18 2ofgX20 VAL 43 H -0.02 0.16 0.02 -0.55 8.24 7.85 2ofgX20 VAL 43 HA -0.04 0.09 0.60 -0.75 4.13 4.02 2ofgX20 VAL 43 HB -0.02 0.05 0.02 -0.04 2.12 2.13 2ofgX20 VAL 43 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.84 2ofgX20 VAL 43 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 2ofgX20 ALA 44 H -0.03 0.19 0.13 -0.55 8.40 8.14 2ofgX20 ALA 44 HA -0.02 0.05 0.33 -0.75 4.34 3.94 2ofgX20 ALA 44 HB3 -0.01 0.05 0.02 -0.04 1.41 1.42 2ofgX20 THR 45 H -0.03 -0.21 -0.61 -0.55 8.28 6.89 2ofgX20 THR 45 HA -0.01 0.13 0.58 -0.75 4.39 4.33 2ofgX20 THR 45 HB -0.01 -0.01 -0.01 -0.04 4.32 4.24 2ofgX20 THR 45 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.01 2ofgX20 GLY 46 H -0.03 -0.08 0.15 -0.55 8.43 7.93 2ofgX20 GLY 46 HA2 -0.05 0.00 0.35 -0.51 4.01 3.81 2ofgX20 GLY 46 HA3 -0.03 0.14 0.40 -0.51 4.01 4.01 2ofgX20 ARG 47 H -0.03 0.47 0.23 -0.55 8.46 8.58 2ofgX20 ARG 47 HA -0.01 0.17 0.72 -0.75 4.34 4.46 2ofgX20 ARG 47 HB2 -0.02 -0.08 -0.04 -0.04 1.90 1.72 2ofgX20 ARG 47 HB3 -0.01 0.04 0.14 -0.04 1.80 1.93 2ofgX20 ARG 47 HG2 -0.01 0.12 0.05 -0.04 1.67 1.80 2ofgX20 ARG 47 HG3 -0.01 0.05 -0.50 -0.04 1.67 1.16 2ofgX20 ARG 47 HD2 -0.01 -0.08 -0.08 -0.04 3.22 3.01 2ofgX20 ARG 47 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 2ofgX20 LEU 48 H -0.01 0.45 0.19 -0.55 8.37 8.45 2ofgX20 LEU 48 HA -0.02 0.02 0.72 -0.75 4.35 4.32 2ofgX20 LEU 48 HB2 -0.00 -0.02 -0.06 -0.04 1.64 1.51 2ofgX20 LEU 48 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.53 2ofgX20 LEU 48 HG -0.02 0.05 -0.02 -0.04 1.64 1.61 2ofgX20 LEU 48 HD13 -0.00 0.00 -0.13 -0.04 0.93 0.76 2ofgX20 LEU 48 HD23 -0.01 0.03 -0.21 -0.04 0.89 0.65 2ofgX20 THR 49 H -0.03 0.74 0.26 -0.55 8.28 8.70 2ofgX20 THR 49 HA -0.05 0.23 1.08 -0.75 4.39 4.89 2ofgX20 THR 49 HB -0.03 0.03 0.13 -0.04 4.32 4.41 2ofgX20 THR 49 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.99 2ofgX20 VAL 50 H -0.13 0.78 0.43 -0.55 8.24 8.77 2ofgX20 VAL 50 HA -0.09 0.06 0.94 -0.75 4.13 4.28 2ofgX20 VAL 50 HB -0.08 0.12 0.18 -0.04 2.12 2.30 2ofgX20 VAL 50 HG13 -0.03 -0.06 -0.26 -0.04 0.97 0.57 2ofgX20 VAL 50 HG23 -0.13 0.01 -0.17 -0.04 0.95 0.61 2ofgX20 THR 51 H -0.13 0.76 0.34 -0.55 8.28 8.70 2ofgX20 THR 51 HA -0.43 0.26 0.93 -0.75 4.39 4.39 2ofgX20 THR 51 HB -0.13 -0.01 -0.32 -0.04 4.32 3.81 2ofgX20 THR 51 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.03 2ofgX20 TYR 52 H -0.28 0.55 0.27 -0.55 8.29 8.28 2ofgX20 TYR 52 HA 0.00 0.04 1.02 -0.75 4.56 4.87 2ofgX20 TYR 52 HB2 0.00 0.02 -0.03 -0.04 3.06 3.02 2ofgX20 TYR 52 HB3 0.00 0.04 -0.12 -0.04 2.98 2.86 2ofgX20 TYR 52 HD2 0.00 0.04 -0.12 -0.04 7.15 7.03 2ofgX20 TYR 52 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 2ofgX20 ASP 53 H 0.13 0.72 0.36 -0.55 8.40 9.06 2ofgX20 ASP 53 HA 0.08 0.32 0.88 -0.75 4.63 5.16 2ofgX20 ASP 53 HB2 0.04 -0.01 -0.22 -0.04 2.71 2.48 2ofgX20 ASP 53 HB3 0.05 0.06 0.05 -0.04 2.70 2.82 2ofgX20 PRO 54 HA -0.03 0.01 0.21 -0.51 4.44 4.12 2ofgX20 PRO 54 HB2 -0.01 0.04 0.08 -0.04 2.28 2.35 2ofgX20 PRO 54 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 2ofgX20 PRO 54 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2ofgX20 PRO 54 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2ofgX20 PRO 54 HD2 0.03 0.12 0.18 -0.04 3.68 3.97 2ofgX20 PRO 54 HD3 0.04 0.23 0.28 -0.04 3.65 4.17 2ofgX20 LYS 55 H 0.01 0.14 -0.43 -0.55 8.42 7.58 2ofgX20 LYS 55 HA -0.00 0.10 0.20 -0.75 4.32 3.87 2ofgX20 LYS 55 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2ofgX20 LYS 55 HB3 0.01 -0.02 0.05 -0.04 1.79 1.78 2ofgX20 LYS 55 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.36 2ofgX20 LYS 55 HG3 0.01 0.03 -0.30 -0.04 1.46 1.16 2ofgX20 LYS 55 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2ofgX20 LYS 55 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2ofgX20 LYS 55 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2ofgX20 LYS 55 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2ofgX20 GLN 56 H -0.01 0.02 -0.77 -0.55 8.47 7.17 2ofgX20 GLN 56 HA -0.01 0.11 0.47 -0.75 4.36 4.18 2ofgX20 GLN 56 HB2 -0.00 0.12 -0.19 -0.04 2.15 2.03 2ofgX20 GLN 56 HB3 0.00 -0.05 -0.05 -0.04 2.02 1.89 2ofgX20 GLN 56 HG2 -0.00 -0.04 -0.14 -0.04 2.40 2.18 2ofgX20 GLN 56 HG3 -0.00 0.02 0.08 -0.04 2.39 2.45 2ofgX20 GLN 56 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.92 2ofgX20 GLN 56 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2ofgX20 VAL 57 H -0.01 0.29 0.11 -0.55 8.24 8.08 2ofgX20 VAL 57 HA -0.04 0.01 0.60 -0.75 4.13 3.95 2ofgX20 VAL 57 HB -0.02 -0.16 -0.04 -0.04 2.12 1.86 2ofgX20 VAL 57 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.89 2ofgX20 VAL 57 HG23 0.00 0.06 -0.07 -0.04 0.95 0.90 2ofgX20 SER 58 H -0.10 0.07 0.06 -0.55 8.46 7.94 2ofgX20 SER 58 HA -0.03 0.26 0.66 -0.75 4.49 4.63 2ofgX20 SER 58 HB2 -0.69 0.06 -0.06 -0.04 3.95 3.23 2ofgX20 SER 58 HB3 -0.14 0.22 -0.41 -0.04 3.93 3.56 2ofgX20 GLU 59 H -0.56 0.22 0.10 -0.55 8.60 7.81 2ofgX20 GLU 59 HA -0.01 0.12 0.47 -0.75 4.29 4.12 2ofgX20 GLU 59 HB2 -0.16 -0.04 0.14 -0.04 2.09 1.99 2ofgX20 GLU 59 HB3 -0.05 0.05 0.04 -0.04 1.99 1.99 2ofgX20 GLU 59 HG2 -0.09 0.14 0.07 -0.04 2.34 2.41 2ofgX20 GLU 59 HG3 -0.17 0.03 0.06 -0.04 2.34 2.22 2ofgX20 ILE 60 H -0.09 0.06 -0.14 -0.55 8.25 7.53 2ofgX20 ILE 60 HA -0.01 0.06 0.30 -0.75 4.18 3.78 2ofgX20 ILE 60 HB -0.02 0.00 0.02 -0.04 1.89 1.84 2ofgX20 ILE 60 HG12 -0.06 -0.18 0.12 -0.04 1.49 1.32 2ofgX20 ILE 60 HG13 -0.03 0.15 0.07 -0.04 1.21 1.35 2ofgX20 ILE 60 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.88 2ofgX20 ILE 60 HD13 -0.03 0.02 0.01 -0.04 0.88 0.84 2ofgX20 THR 61 H 0.00 0.17 -0.46 -0.55 8.28 7.44 2ofgX20 THR 61 HA 0.02 0.04 0.35 -0.75 4.39 4.05 2ofgX20 THR 61 HB 0.06 0.01 -0.11 -0.04 4.32 4.23 2ofgX20 THR 61 HG23 0.03 0.01 0.07 -0.04 1.22 1.28 2ofgX20 ILE 62 H 0.06 0.38 -0.43 -0.55 8.25 7.71 2ofgX20 ILE 62 HA 0.05 0.10 0.75 -0.75 4.18 4.32 2ofgX20 ILE 62 HB 0.08 0.06 0.07 -0.04 1.89 2.06 2ofgX20 ILE 62 HG12 0.11 -0.02 -0.10 -0.04 1.49 1.44 2ofgX20 ILE 62 HG13 0.19 0.10 0.04 -0.04 1.21 1.50 2ofgX20 ILE 62 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 2ofgX20 ILE 62 HD13 0.22 -0.02 -0.06 -0.04 0.88 0.97 2ofgX20 GLN 63 H 0.03 0.40 0.01 -0.55 8.47 8.37 2ofgX20 GLN 63 HA 0.03 0.01 0.28 -0.75 4.36 3.92 2ofgX20 GLN 63 HB2 0.01 0.05 0.18 -0.04 2.15 2.35 2ofgX20 GLN 63 HB3 0.01 0.03 -0.03 -0.04 2.02 2.00 2ofgX20 GLN 63 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.30 2ofgX20 GLN 63 HG3 0.02 0.10 -0.12 -0.04 2.39 2.35 2ofgX20 GLN 63 HE21 -0.00 0.00 -0.11 -0.04 6.97 6.82 2ofgX20 GLN 63 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 2ofgX20 GLU 64 H 0.02 0.69 -0.01 -0.55 8.60 8.76 2ofgX20 GLU 64 HA 0.01 0.03 0.32 -0.75 4.29 3.90 2ofgX20 GLU 64 HB2 0.01 0.02 -0.00 -0.04 2.09 2.08 2ofgX20 GLU 64 HB3 0.01 -0.02 0.05 -0.04 1.99 1.98 2ofgX20 GLU 64 HG2 0.01 -0.06 -0.14 -0.04 2.34 2.11 2ofgX20 GLU 64 HG3 0.02 -0.09 -0.02 -0.04 2.34 2.21 2ofgX20 ARG 65 H 0.02 0.17 -0.39 -0.55 8.46 7.72 2ofgX20 ARG 65 HA 0.02 0.05 0.25 -0.75 4.34 3.91 2ofgX20 ARG 65 HB2 0.03 0.24 0.17 -0.04 1.90 2.30 2ofgX20 ARG 65 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 2ofgX20 ARG 65 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 2ofgX20 ARG 65 HG3 0.02 -0.05 0.08 -0.04 1.67 1.68 2ofgX20 ARG 65 HD2 0.03 0.03 0.11 -0.04 3.22 3.34 2ofgX20 ARG 65 HD3 0.03 -0.07 -0.21 -0.04 3.22 2.93 2ofgX20 ILE 66 H 0.04 0.65 -0.03 -0.55 8.25 8.36 2ofgX20 ILE 66 HA 0.08 -0.03 0.33 -0.75 4.18 3.80 2ofgX20 ILE 66 HB 0.05 0.08 0.02 -0.04 1.89 2.00 2ofgX20 ILE 66 HG12 0.05 -0.09 -0.04 -0.04 1.49 1.37 2ofgX20 ILE 66 HG13 0.04 0.16 0.05 -0.04 1.21 1.41 2ofgX20 ILE 66 HG23 0.11 0.01 -0.20 -0.04 0.93 0.81 2ofgX20 ILE 66 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 2ofgX20 ALA 67 H 0.03 0.54 -0.25 -0.55 8.40 8.18 2ofgX20 ALA 67 HA 0.02 0.03 0.31 -0.75 4.34 3.95 2ofgX20 ALA 67 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2ofgX20 ALA 68 H 0.02 0.47 -0.27 -0.55 8.40 8.07 2ofgX20 ALA 68 HA -0.00 0.03 0.51 -0.75 4.34 4.12 2ofgX20 ALA 68 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2ofgX20 LEU 69 H 0.03 0.43 -0.27 -0.55 8.37 8.02 2ofgX20 LEU 69 HA -0.01 0.12 0.75 -0.75 4.35 4.46 2ofgX20 LEU 69 HB2 0.18 0.09 0.13 -0.04 1.64 2.00 2ofgX20 LEU 69 HB3 0.22 -0.13 0.11 -0.04 1.64 1.80 2ofgX20 LEU 69 HG 0.06 0.05 -0.04 -0.04 1.64 1.67 2ofgX20 LEU 69 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.78 2ofgX20 LEU 69 HD23 0.12 -0.05 -0.07 -0.04 0.89 0.85 2ofgX20 GLY 70 H -0.03 0.33 -0.19 -0.55 8.43 7.99 2ofgX20 GLY 70 HA2 -0.08 0.09 0.29 -0.51 4.01 3.79 2ofgX20 GLY 70 HA3 -0.20 0.06 0.44 -0.51 4.01 3.80 2ofgX20 TYR 71 H 0.00 0.10 -0.32 -0.55 8.29 7.52 2ofgX20 TYR 71 HA 0.00 0.12 0.47 -0.75 4.56 4.39 2ofgX20 TYR 71 HB2 0.00 0.00 -0.09 -0.04 3.06 2.94 2ofgX20 TYR 71 HB3 0.00 -0.13 -0.14 -0.04 2.98 2.67 2ofgX20 TYR 71 HD2 0.00 0.12 -0.10 -0.04 7.15 7.13 2ofgX20 TYR 71 HE2 0.00 0.04 0.02 -0.04 6.85 6.87 2ofgX20 THR 72 H 0.17 0.10 0.14 -0.55 8.28 8.14 2ofgX20 THR 72 HA 0.05 0.14 0.52 -0.75 4.39 4.35 2ofgX20 THR 72 HB 0.06 -0.07 0.03 -0.04 4.32 4.29 2ofgX20 THR 72 HG23 0.03 0.02 -0.05 -0.04 1.22 1.17 2ofgX20 LEU 73 H 0.04 0.31 0.20 -0.55 8.37 8.36 2ofgX20 LEU 73 HA 0.03 0.21 0.59 -0.75 4.35 4.43 2ofgX20 LEU 73 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 2ofgX20 LEU 73 HB3 0.05 0.06 -0.19 -0.04 1.64 1.52 2ofgX20 LEU 73 HG 0.03 -0.01 0.00 -0.04 1.64 1.63 2ofgX20 LEU 73 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 2ofgX20 LEU 73 HD23 0.04 0.02 -0.08 -0.04 0.89 0.82 2ofgX20 ALA 74 H 0.02 0.59 0.24 -0.55 8.40 8.70 2ofgX20 ALA 74 HA 0.02 0.02 0.35 -0.75 4.34 3.98 2ofgX20 ALA 74 HB3 0.02 0.04 0.06 -0.04 1.41 1.48 2ofgX20 GLU 75 H 0.02 0.15 0.03 -0.55 8.60 8.26 2ofgX20 GLU 75 HA 0.03 0.19 0.71 -0.75 4.29 4.46 2ofgX20 GLU 75 HB2 0.07 0.01 0.15 -0.04 2.09 2.28 2ofgX20 GLU 75 HB3 0.05 0.05 0.06 -0.04 1.99 2.12 2ofgX20 GLU 75 HG2 0.07 0.00 -0.05 -0.04 2.34 2.33 2ofgX20 GLU 75 HG3 0.04 -0.03 -0.26 -0.04 2.34 2.05 2ofgX20 PRO 76 HA 0.01 0.09 0.18 -0.51 4.44 4.21 2ofgX20 PRO 76 HB2 0.01 0.06 0.07 -0.04 2.28 2.38 2ofgX20 PRO 76 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2ofgX20 PRO 76 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 2ofgX20 PRO 76 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 2ofgX20 PRO 76 HD2 0.02 0.18 -0.04 -0.04 3.68 3.80 2ofgX20 PRO 76 HD3 0.01 0.03 0.03 -0.04 3.65 3.68